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PO_5540261362580111611967023
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2025-04-16T21:56:50
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-179,822.497013
[]
[]
null
null
null
null
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null
null
null
null
CO_7717861020665656200225785
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C21H45Co2N5O7P3S3
C21Co2H45N5O7P3S3
A45B21C7D5E3F3G2
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PO_5549063467672846272889416
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2025-04-16T20:04:36
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-192,184.103171
[]
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null
null
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null
CO_6633386318669870400155560
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C26H38Co2N4O6P3S4
C26Co2H38N4O6P3S4
A38B26C6D4E4F3G2
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PO_5550639316821291850215509
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2025-04-16T16:07:10
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-161,763.682339
[]
[]
null
null
null
null
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null
null
null
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CO_7887113466548485069297497
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C18H46Co2N4O11P3S
C18Co2H46N4O11P3S
A46B18C11D4E3F2G
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PO_5555041486487248946428677
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2025-04-16T21:51:46
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-139,944.046411
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null
null
null
null
null
null
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null
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CO_9676606499289443844487884
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C16H35Co2N5O6P3
C16Co2H35N5O6P3
A35B16C6D5E3F2
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PO_1048614523037352263609014
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2025-04-16T18:49:01
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-134,385.145314
[]
[]
null
null
null
null
null
null
null
null
null
CO_4071488242825363959691341
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C10H30Co2O10P3
C10Co2H30O10P3
A30B10C10D3E2
[ "C", "Co", "H", "O", "P" ]
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null
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null
null
null
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PO_1049163719185050151764546
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2025-04-17T18:06:06
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-169,550.847618
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[]
null
null
null
null
null
null
null
null
null
CO_6888212374778976968796734
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C28H62Co2N8O12P3
C28Co2H62N8O12P3
A62B28C12D8E3F2
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115
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null
null
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PO_1104159908487919523040568
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2025-04-16T15:42:57
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-167,004.472183
[]
[]
null
null
null
null
null
null
null
null
null
CO_4158199810640995153933004
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C33H42Co2N4O6P3S
C33Co2H42N4O6P3S
A42B33C6D4E3F2G
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PO_1104033985591449832116611
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2025-04-16T15:44:43
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-164,098.414661
[]
[]
null
null
null
null
null
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null
CO_9829860993316707770997686
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C40H49Co2N3O7P3
C40Co2H49N3O7P3
A49B40C7D3E3F2
[ "C", "Co", "H", "N", "O", "P" ]
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104
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null
data/MD/7674/MD_9858864948818539608027674.json
null
null
null
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PO_5582191806895749240969961
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2025-04-16T16:08:27
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-137,114.618846
[]
[]
null
null
null
null
null
null
null
null
null
CO_1297338715457489176624047
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C13H41Co2NO9P3
C13Co2H41NO9P3
A41B13C9D3E2F
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69
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null
data/MD/7674/MD_9858864948818539608027674.json
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null
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PO_5578536189111764103956938
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2025-04-16T15:45:59
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-134,231.500386
[]
[]
null
null
null
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null
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null
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CO_1149779890769593775465805
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C12H30Co2N4O6P3
C12Co2H30N4O6P3
A30B12C6D4E3F2
[ "C", "Co", "H", "N", "O", "P" ]
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57
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[ "ammonia_NCCH3_AFM" ]
null
data/MD/7674/MD_9858864948818539608027674.json
null
null
null
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PO_5559273688215912417332071
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2025-04-16T21:52:07
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-166,671.55995
[]
[]
null
null
null
null
null
null
null
null
null
CO_1247651197022148436050657
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C41H52Co2N4O7P3
C41Co2H52N4O7P3
A52B41C7D4E3F2
[ "C", "Co", "H", "N", "O", "P" ]
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109
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[ "nethanolamine_pyridylbenzene_FM" ]
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data/MD/7674/MD_9858864948818539608027674.json
null
null
null
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PO_5573181767939875491581398
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2025-04-16T16:57:33
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-146,971.223474
[]
[]
null
null
null
null
null
null
null
null
null
CO_7242962920854359534634296
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C21H46Co2N2O9P3
C21Co2H46N2O9P3
A46B21C9D3E2F2
[ "C", "Co", "H", "N", "O", "P" ]
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83
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[ "diazole_tetrahydrofuran_AFM" ]
null
data/MD/7674/MD_9858864948818539608027674.json
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null
null
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PO_1106200808937485605557407
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2025-04-16T17:05:19
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-183,128.804472
[]
[]
null
null
null
null
null
null
null
null
null
CO_4590334443140529365342249
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C41H58Co2N4O15P3
C41Co2H58N4O15P3
A58B41C15D4E3F2
[ "C", "Co", "H", "N", "O", "P" ]
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123
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[ "benzisc_tyrosine_FM" ]
null
data/MD/7674/MD_9858864948818539608027674.json
null
null
null
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PO_1106627354323876891614953
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2025-04-16T16:55:04
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-157,023.070723
[]
[]
null
null
null
null
null
null
null
null
null
CO_1053018094676312800049206
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C26H48Co2N8O7P3
C26Co2H48N8O7P3
A48B26C8D7E3F2
[ "C", "Co", "H", "N", "O", "P" ]
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94
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[ "antipyrine_hydrodiazole_AFM" ]
null
data/MD/7674/MD_9858864948818539608027674.json
null
null
null
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PO_1108227859004762013254175
11082278590047620132541758977866100720773042806556212011037345991817830139512041644416194103827248601333230794433969302948868944871782477366528877778816479
2025-04-16T22:03:29
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-187,102.591502
[]
[]
null
null
null
null
null
null
null
null
null
CO_1132654415692756205644950
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C21H44Co2N4O6P3S4
C21Co2H44N4O6P3S4
A44B21C6D4E4F3G2
[ "C", "Co", "H", "N", "O", "P", "S" ]
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84
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null
data/MD/7674/MD_9858864948818539608027674.json
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null
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PO_1107427777974394487770004
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2025-04-16T16:51:20
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-152,319.950383
[]
[]
null
null
null
null
null
null
null
null
null
CO_7074179833112620404999179
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C21H43Co2N7O8P3
C21Co2H43N7O8P3
A43B21C8D7E3F2
[ "C", "Co", "H", "N", "O", "P" ]
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84
6
0
[ 0, 0, 0 ]
[ "isoleucine_imidazole_FM" ]
null
data/MD/7674/MD_9858864948818539608027674.json
null
null
null
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PO_1107238655536683237082142
11072386555366832370821426061711719886261601712447365515625772277013849343044172567083157279268491783878778079578620315913052602145945602172455998669557639
2025-04-16T19:05:49
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-150,833.598681
[]
[]
null
null
null
null
null
null
null
null
null
CO_6762034117380508597262493
6762034117380508597262493840997362261284053937073395489299453684033779905665734084429208280872477101653580636274992462678438217130416769951831637664493376
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C18H40Co2N4O11P3
C18Co2H40N4O11P3
A40B18C11D4E3F2
[ "C", "Co", "H", "N", "O", "P" ]
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78
6
0
[ 0, 0, 0 ]
[ "alanine_hydrooxazole_FM" ]
null
data/MD/7674/MD_9858864948818539608027674.json
null
null
null
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
PO_1049831037295854093528503
10498310372958540935285032265783315787498725758206100986636010088996380687422963208197293102244749409017589660055612575018010187663520359192249701635220270
2025-04-16T21:28:46
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-181,154.565816
[]
[]
null
null
null
null
null
null
null
null
null
CO_1250035389070975808882624
12500353890709758088826249158562784170799747713103807736247850301312241826261580673379988499005240088008817758377428793390645414238014757868018958877061881
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C21H33Cl3Co2N4O6P3
C21Cl3Co2H33N4O6P3
A33B21C6D4E3F3G2
[ "C", "Cl", "Co", "H", "N", "O", "P" ]
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2025-04-16T21:29:37
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-152,853.713666
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null
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CO_7902950476210050369020316
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C16H40Co2N4O13P3
C16Co2H40N4O13P3
A40B16C13D4E3F2
[ "C", "Co", "H", "N", "O", "P" ]
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PO_5600544175708471403450510
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2025-04-16T21:37:22
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-152,489.061229
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null
null
null
null
null
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null
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CO_3199357296949297720356314
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C22H47Co2N5O9P3
C22Co2H47N5O9P3
A47B22C9D5E3F2
[ "C", "Co", "H", "N", "O", "P" ]
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PO_5605019652499148139732315
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2025-04-16T17:31:20
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-154,494.718532
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null
null
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CO_7503323662796256177579226
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C24H43Co2N5O9P3
C24Co2H43N5O9P3
A43B24C9D5E3F2
[ "C", "Co", "H", "N", "O", "P" ]
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data/MD/7674/MD_9858864948818539608027674.json
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null
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PO_5614735421186531185148120
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2025-04-16T18:28:24
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-157,877.196973
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null
null
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CO_7828711148230039342639503
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C23H40Co2N8O9P3
C23Co2H40N8O9P3
A40B23C9D8E3F2
[ "C", "Co", "H", "N", "O", "P" ]
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data/MD/7674/MD_9858864948818539608027674.json
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PO_1110126372389976848983239
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2025-04-16T16:29:45
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-178,754.280204
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[]
null
null
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CO_6681006441926792596909990
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C20H43Co2N5O7P3S3
C20Co2H43N5O7P3S3
A43B20C7D5E3F3G2
[ "C", "Co", "H", "N", "O", "P", "S" ]
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data/MD/7674/MD_9858864948818539608027674.json
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PO_1110387388124499433885625
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2025-04-16T21:57:13
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-154,993.746861
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null
null
null
null
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CO_9499897831657520700481709
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C18H45Co2N6O7P4
C18Co2H45N6O7P4
A45B18C7D6E4F2
[ "C", "Co", "H", "N", "O", "P" ]
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data/MD/7674/MD_9858864948818539608027674.json
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PO_1108907623508327352225554
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2025-04-16T17:44:15
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-180,043.573633
[]
[]
null
null
null
null
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CO_6214179258980769176918230
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C26H38Co2O6P7
C26Co2H38O6P7
A38B26C7D6E2
[ "C", "Co", "H", "O", "P" ]
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data/MD/7674/MD_9858864948818539608027674.json
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null
null
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PO_1109648549635558764047852
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2025-04-16T18:41:17
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-132,025.612753
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null
null
null
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CO_3366705512230766409748704
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C10H22Co2N4O6P3
C10Co2H22N4O6P3
A22B10C6D4E3F2
[ "C", "Co", "H", "N", "O", "P" ]
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47
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null
data/MD/7674/MD_9858864948818539608027674.json
null
null
null
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PO_5627291450016558687592699
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2025-04-16T18:26:37
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-161,848.707852
[]
[]
null
null
null
null
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null
CO_9599957226376347932296562
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C29H51Co2N5O10P3
C29Co2H51N5O10P3
A51B29C10D5E3F2
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100
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2025-04-16T18:29:47
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
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C20H39Co2N7O6P3
C20Co2H39N7O6P3
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2025-04-16T16:05:18
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
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CO_7678167667788744649962145
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C25H35Cl3Co2N4O6P3
C25Cl3Co2H35N4O6P3
A35B25C6D4E3F3G2
[ "C", "Cl", "Co", "H", "N", "O", "P" ]
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2025-04-16T21:51:00
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-149,707.412259
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null
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CO_2876260531399150774017599
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C22H36Co2N6O7P3
C22Co2H36N6O7P3
A36B22C7D6E3F2
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2025-04-16T15:43:17
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-134,212.582269
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CO_2219571748955286852524705
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C8H32Co2N4O8P3
C8Co2H32N4O8P3
A32B8C8D4E3F2
[ "C", "Co", "H", "N", "O", "P" ]
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57
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null
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PO_5675077978984337298158601
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2025-04-16T18:22:11
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-135,205.822431
[]
[]
null
null
null
null
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null
null
CO_9948633402647733953367372
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C11H28Co2N4O7P3
C11Co2H28N4O7P3
A28B11C7D4E3F2
[ "C", "Co", "H", "N", "O", "P" ]
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data/MD/7674/MD_9858864948818539608027674.json
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null
null
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2025-04-16T21:43:16
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-166,366.56962
[]
[]
null
null
null
null
null
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null
CO_2463153884553770807195008
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C29H54Co2N8O10P3
C29Co2H54N8O10P3
A54B29C10D8E3F2
[ "C", "Co", "H", "N", "O", "P" ]
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PO_1112721836084279381386599
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2025-04-16T16:25:12
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-164,207.782664
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null
null
null
null
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null
null
null
CO_5906892242698693092689308
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C29H59Co2NO14P3
C29Co2H59NO14P3
A59B29C14D3E2F
[ "C", "Co", "H", "N", "O", "P" ]
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108
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data/MD/7674/MD_9858864948818539608027674.json
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null
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PO_1112744655358616430996177
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2025-04-16T16:06:34
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-132,765.966892
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[]
null
null
null
null
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null
null
CO_5595053568277858012967655
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C10H33Co2N3O7P3
C10Co2H33N3O7P3
A33B10C7D3E3F2
[ "C", "Co", "H", "N", "O", "P" ]
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null
data/MD/7674/MD_9858864948818539608027674.json
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null
null
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PO_5659959434053191755223294
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2025-04-16T18:32:29
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-148,132.410052
[]
[]
null
null
null
null
null
null
null
null
null
CO_8727817555788704761027643
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C21H37Co2N7O6P3
C21Co2H37N7O6P3
A37B21C7D6E3F2
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PO_5658641353088883177926118
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2025-04-16T20:20:36
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-147,845.743706
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CO_1434840067319604684895694
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C19H44Co2N4O9P3
C19Co2H44N4O9P3
A44B19C9D4E3F2
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PO_5671391725315883260071668
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2025-04-16T16:23:10
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-157,758.28542
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null
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CO_1329849877115634235704069
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C22H51Co2N3O13P3
C22Co2H51N3O13P3
A51B22C13D3E3F2
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PO_1114676289562068650282529
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2025-04-16T17:54:05
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-151,220.41833
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null
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CO_3742420341368467768625427
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C20H39Co2N7O8P3
C20Co2H39N7O8P3
A39B20C8D7E3F2
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PO_5684131868029449691489217
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2025-04-16T20:47:45
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-132,765.982538
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CO_1104505470464564525769053
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C10H33Co2N3O7P3
C10Co2H33N3O7P3
A33B10C7D3E3F2
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PO_5684618626176082692608059
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2025-04-16T17:59:53
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-133,203.395936
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[]
null
null
null
null
null
null
null
null
null
CO_1045322201960737583630904
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C9H32Co2N4O7P3
C9Co2H32N4O7P3
A32B9C7D4E3F2
[ "C", "Co", "H", "N", "O", "P" ]
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PO_5687772528887103318888256
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2025-04-16T18:07:53
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-158,378.876807
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null
null
null
null
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CO_4194739788184277667091120
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C25H35Co2N7O9P3
C25Co2H35N7O9P3
A35B25C9D7E3F2
[ "C", "Co", "H", "N", "O", "P" ]
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data/MD/7674/MD_9858864948818539608027674.json
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PO_1116003206158020500802921
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2025-04-16T22:04:30
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-161,630.915918
[]
[]
null
null
null
null
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null
null
null
CO_2667323740175141139213390
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C24H47Co2N7O11P3
C24Co2H47N7O11P3
A47B24C11D7E3F2
[ "C", "Co", "H", "N", "O", "P" ]
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data/MD/7674/MD_9858864948818539608027674.json
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PO_5713335375744875332886780
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2025-04-16T15:44:05
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-185,000.266321
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[]
null
null
null
null
null
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null
CO_1614885132746582136878611
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C26H45Co2N5O7P3S3
C26Co2H45N5O7P3S3
A45B26C7D5E3F3G2
[ "C", "Co", "H", "N", "O", "P", "S" ]
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data/MD/7674/MD_9858864948818539608027674.json
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PO_1114982471934467354001332
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2025-04-16T18:06:12
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-156,568.719163
[]
[]
null
null
null
null
null
null
null
null
null
CO_1287254199617404384904405
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C23H51Co2N7O9P3
C23Co2H51N7O9P3
A51B23C9D7E3F2
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2025-04-16T20:50:01
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
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CO_5237164551671402988643230
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C17H44Co2N4O6P3S
C17Co2H44N4O6P3S
A44B17C6D4E3F2G
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2025-04-16T16:08:11
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
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CO_9584873287733344425287771
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C23H39Co2N5O7P3
C23Co2H39N5O7P3
A39B23C7D5E3F2
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PO_5693786408436375073223109
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2025-04-16T17:10:46
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-186,471.631244
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CO_3709927915317900192998472
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C19H44Co2N4O12P3S3
C19Co2H44N4O12P3S3
A44B19C12D4E3F3G2
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2025-04-16T15:45:08
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
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CO_1110524130558410590421852
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C27H46Co2N4O9P3
C27Co2H46N4O9P3
A46B27C9D4E3F2
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PO_1118062960819750777255834
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2025-04-17T17:35:57
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-139,878.722594
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null
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CO_1608853320297615736254491
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C16H31Co2N5O6P3
C16Co2H31N5O6P3
A31B16C6D5E3F2
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PO_5722003674404952638417003
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2025-04-17T18:06:06
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-175,145.122482
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CO_1170572605524802815909819
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C18H40Co2N4O7P3S3
C18Co2H40N4O7P3S3
A40B18C7D4E3F3G2
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PO_1120694630129447017255214
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2025-04-16T21:56:50
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-168,885.322804
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CO_2313731075565617539573428
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C29H34ClCo2N7O6P3
C29ClCo2H34N7O6P3
A34B29C7D6E3F2G
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PO_1119739035553924591867494
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2025-04-16T20:41:36
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-221,750.047788
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CO_6235656623457049469838366
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C64H67Co2N2O10P6
C64Co2H67N2O10P6
A67B64C10D6E2F2
[ "C", "Co", "H", "N", "O", "P" ]
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PO_1119494069626897263302394
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2025-04-16T21:12:08
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-138,406.080996
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CO_4051941870685808169565246
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C16H32Co2N4O6P3
C16Co2H32N4O6P3
A32B16C6D4E3F2
[ "C", "Co", "H", "N", "O", "P" ]
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63
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null
data/MD/7674/MD_9858864948818539608027674.json
null
null
null
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PO_5726575121535426719015358
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2025-04-16T18:47:35
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-160,255.23325
[]
[]
null
null
null
null
null
null
null
null
null
CO_1245526235076955326470939
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C21H37Co2NO11P3S
C21Co2H37NO11P3S
A37B21C11D3E2FG
[ "C", "Co", "H", "N", "O", "P", "S" ]
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76
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null
data/MD/7674/MD_9858864948818539608027674.json
null
null
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PO_5748580239533946381417168
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2025-04-16T21:13:40
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-185,329.166181
[]
[]
null
null
null
null
null
null
null
null
null
CO_1237484216689903356809094
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C25H35Cl3Co2N4O6P3
C25Cl3Co2H35N4O6P3
A35B25C6D4E3F3G2
[ "C", "Cl", "Co", "H", "N", "O", "P" ]
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78
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null
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null
null
null
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
PO_5747238579812203410313029
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2025-04-16T19:04:44
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-158,635.035897
[]
[]
null
null
null
null
null
null
null
null
null
CO_5839451146999885033717100
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C21H40Co2N4O8P3S
C21Co2H40N4O8P3S
A40B21C8D4E3F2G
[ "C", "Co", "H", "N", "O", "P", "S" ]
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79
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null
data/MD/7674/MD_9858864948818539608027674.json
null
null
null
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PO_5750145612864690783778369
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2025-04-16T16:22:41
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-190,373.70125
[]
[]
null
null
null
null
null
null
null
null
null
CO_1050703895626374512244445
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C42H63Co2N6O12P4
C42Co2H63N6O12P4
A63B42C12D6E4F2
[ "C", "Co", "H", "N", "O", "P" ]
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129
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null
data/MD/7674/MD_9858864948818539608027674.json
null
null
null
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
PO_5739492152335540344459479
5739492152335540344459479768319081272187409314050725365796385050761434516782798740552126251437736964353172644807443645178351107123409743946584426307094574
2025-04-16T20:44:25
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-144,742.831181
[]
[]
null
null
null
null
null
null
null
null
null
CO_8223766904448677111421681
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C14H46Co2N4O10P3
C14Co2H46N4O10P3
A46B14C10D4E3F2
[ "C", "Co", "H", "N", "O", "P" ]
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79
6
0
[ 0, 0, 0 ]
[ "nethanolamine_AFM" ]
null
data/MD/7674/MD_9858864948818539608027674.json
null
null
null
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
PO_5746682020921261929890032
5746682020921261929890032487161340455790825547007433089878762156663479643390594950149024247310846342749066097881050688087841650055394069851305667673987075
2025-04-16T21:56:50
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-188,101.054835
[]
[]
null
null
null
null
null
null
null
null
null
CO_4066799618304259937756025
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C42H72Co2N3O13P4
C42Co2H72N3O13P4
A72B42C13D4E3F2
[ "C", "Co", "H", "N", "O", "P" ]
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136
6
0
[ 0, 0, 0 ]
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null
data/MD/7674/MD_9858864948818539608027674.json
null
null
null
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PO_1124650432146730347972407
1124650432146730347972407654177179659124658230976027995206002698303809357008756650399861913382938206330670387845454583939409027183975054053282948481071261
2025-04-16T21:28:46
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-171,927.013738
[]
[]
null
null
null
null
null
null
null
null
null
CO_5996490984913537389239536
5996490984913537389239536773949600414262169191518954752437232470862949733220683088976338749430258554305972351238115566554032787564939313473508828158864291
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C35H60Co2N2O14P3
C35Co2H60N2O14P3
A60B35C14D3E2F2
[ "C", "Co", "H", "N", "O", "P" ]
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116
6
0
[ 0, 0, 0 ]
[ "tryptophan_caprolactone_FM" ]
null
data/MD/7674/MD_9858864948818539608027674.json
null
null
null
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
PO_1125216840031710656521233
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2025-04-16T17:17:12
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-164,090.077446
[]
[]
null
null
null
null
null
null
null
null
null
CO_1055950087202577342901299
10559500872025773429012995940417107526736300638511078211666077991613757175892447879537277568937839584173456660864031606427338479608438845806088087898712196
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C29H40Co2N8O9P3
C29Co2H40N8O9P3
A40B29C9D8E3F2
[ "C", "Co", "H", "N", "O", "P" ]
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91
6
0
[ 0, 0, 0 ]
[ "glutamine_cyanopyridine_AFM" ]
null
data/MD/7674/MD_9858864948818539608027674.json
null
null
null
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
PO_1123060349299970652621579
11230603492999706526215793972344607137801159414623800275986811314169316282110759640105102491921130693817569178625794024421970942060140835310424012162257205
2025-04-17T18:16:17
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-170,395.412712
[]
[]
null
null
null
null
null
null
null
null
null
CO_5966826688092598767244003
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C33H59Co2NO15P3
C33Co2H59NO15P3
A59B33C15D3E2F
[ "C", "Co", "H", "N", "O", "P" ]
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113
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null
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null
null
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PO_5761967680641617831421587
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2025-04-16T18:22:24
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-173,132.827642
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[]
null
null
null
null
null
null
null
null
null
CO_1167314809134498153852293
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C18H42Co2N4O6P3S3
C18Co2H42N4O6P3S3
A42B18C6D4E3F3G2
[ "C", "Co", "H", "N", "O", "P", "S" ]
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78
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PO_5762346479499133845134006
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2025-04-16T18:47:56
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-137,048.349951
[]
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null
null
null
null
null
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null
null
CO_9822047154698824312756444
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C13H37Co2NO9P3
C13Co2H37NO9P3
A37B13C9D3E2F
[ "C", "Co", "H", "N", "O", "P" ]
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65
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null
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null
null
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PO_1123623434620063330960420
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2025-04-16T18:58:19
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-149,931.244576
[]
[]
null
null
null
null
null
null
null
null
null
CO_9875295534919031883066621
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C27H40Co2N4O6P3
C27Co2H40N4O6P3
A40B27C6D4E3F2
[ "C", "Co", "H", "N", "O", "P" ]
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82
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[ "methylpyridine_pyridine_FM" ]
null
data/MD/7674/MD_9858864948818539608027674.json
null
null
null
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PO_5767159360912437328391744
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2025-04-16T16:50:03
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-147,031.413509
[]
[]
null
null
null
null
null
null
null
null
null
CO_1141817444807931992532580
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C20H33Co2N7O6P3
C20Co2H33N7O6P3
A33B20C7D6E3F2
[ "C", "Co", "H", "N", "O", "P" ]
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71
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null
data/MD/7674/MD_9858864948818539608027674.json
null
null
null
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PO_5771041174095764377729734
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2025-04-16T21:52:07
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-150,534.291585
[]
[]
null
null
null
null
null
null
null
null
null
CO_5799640613977526066754228
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C24H51Co2N5O7P3
C24Co2H51N5O7P3
A51B24C7D5E3F2
[ "C", "Co", "H", "N", "O", "P" ]
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92
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0
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null
data/MD/7674/MD_9858864948818539608027674.json
null
null
null
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PO_5773270668058340102282381
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2025-04-16T19:07:32
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-152,222.81515
[]
[]
null
null
null
null
null
null
null
null
null
CO_1095331942756044768925953
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C21H37Co2N7O8P3
C21Co2H37N7O8P3
A37B21C8D7E3F2
[ "C", "Co", "H", "N", "O", "P" ]
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78
6
0
[ 0, 0, 0 ]
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null
data/MD/7674/MD_9858864948818539608027674.json
null
null
null
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PO_5781712705499099699956395
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2025-04-17T17:35:57
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-161,329.928247
[]
[]
null
null
null
null
null
null
null
null
null
CO_5120679475681618599503317
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C26H50Co2N4O12P3
C26Co2H50N4O12P3
A50B26C12D4E3F2
[ "C", "Co", "H", "N", "O", "P" ]
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97
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0
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null
data/MD/7674/MD_9858864948818539608027674.json
null
null
null
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PO_1125739220245511765001998
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2025-04-16T20:11:35
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-143,571.506484
[]
[]
null
null
null
null
null
null
null
null
null
CO_1237257839242585460968130
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C15H36Co2N4O9P3
C15Co2H36N4O9P3
A36B15C9D4E3F2
[ "C", "Co", "H", "N", "O", "P" ]
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69
6
0
[ 0, 0, 0 ]
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null
data/MD/7674/MD_9858864948818539608027674.json
null
null
null
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PO_1126009815417300041755294
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2025-04-16T16:06:23
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-155,614.725847
[]
[]
null
null
null
null
null
null
null
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2025-04-16T21:43:16
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
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CO_4945530058561224886413064
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C18H33Co2N7O6P3
C18Co2H33N7O6P3
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2025-04-16T20:46:51
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-163,492.333773
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C40H46Co2N4O6P3
C40Co2H46N4O6P3
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2025-04-16T21:21:56
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
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C12H42Co2N3O9P4
C12Co2H42N3O9P4
A42B12C9D4E3F2
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2025-04-16T17:47:42
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-170,618.975555
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CO_8818978816629584056711927
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C29H64Co2N8O12P3
C29Co2H64N8O12P3
A64B29C12D8E3F2
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2025-04-16T21:57:13
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-156,488.134112
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CO_2349676540508835609791089
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C20H43Co2N5O12P3
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PO_1127695145425315343723776
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2025-04-17T17:35:57
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
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CO_1060059641475549563221340
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C45H66Co2N8O10P3
C45Co2H66N8O10P3
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2025-04-16T21:28:46
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
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CO_7069826250922357668255910
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C14H31Co2N3O6P3S
C14Co2H31N3O6P3S
A31B14C6D3E3F2G
[ "C", "Co", "H", "N", "O", "P", "S" ]
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PO_5837830134559802865813416
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2025-04-16T15:44:05
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-146,971.225162
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CO_8646360389734575411502142
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C21H46Co2N2O9P3
C21Co2H46N2O9P3
A46B21C9D3E2F2
[ "C", "Co", "H", "N", "O", "P" ]
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data/MD/7674/MD_9858864948818539608027674.json
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PO_5845444331496434087824862
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2025-04-16T16:03:49
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-155,394.426874
[]
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null
null
null
null
null
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CO_4839592695439463180860582
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C24H41Co2N7O8P3
C24Co2H41N7O8P3
A41B24C8D7E3F2
[ "C", "Co", "H", "N", "O", "P" ]
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85
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[ "phenalalanine_imidazole_FM" ]
null
data/MD/7674/MD_9858864948818539608027674.json
null
null
null
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
PO_1129434234156991964582250
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2025-04-16T18:49:16
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-169,817.732647
[]
[]
null
null
null
null
null
null
null
null
null
CO_1205176623591901564963162
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C22H49Co2N7O16P3
C22Co2H49N7O16P3
A49B22C16D7E3F2
[ "C", "Co", "H", "N", "O", "P" ]
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99
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null
data/MD/7674/MD_9858864948818539608027674.json
null
null
null
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
PO_1129467743023666716766022
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2025-04-16T20:09:39
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-151,389.400357
[]
[]
null
null
null
null
null
null
null
null
null
CO_1313607877923978838915505
13136078779239788389155057950265266731487707219455395322204569093007847152361859157589279658754201878731426575555196797097579533288061056912489485863317361
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C21H43Co2N5O9P3
C21Co2H43N5O9P3
A43B21C9D5E3F2
[ "C", "Co", "H", "N", "O", "P" ]
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83
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[ "cyanopyridine_dmf_FM" ]
null
data/MD/7674/MD_9858864948818539608027674.json
null
null
null
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
PO_1128436334393183383810080
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2025-04-16T17:31:44
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-176,606.322509
[]
[]
null
null
null
null
null
null
null
null
null
CO_2247459860731931002766626
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C24H56Co2NO9P6
C24Co2H56NO9P6
A56B24C9D6E2F
[ "C", "Co", "H", "N", "O", "P" ]
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98
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[ 0, 0, 0 ]
[ "tyrosine_trimethylphosphine_FM" ]
null
data/MD/7674/MD_9858864948818539608027674.json
null
null
null
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
PO_1128154874287440757336503
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2025-04-16T17:23:23
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-136,301.694444
[]
[]
null
null
null
null
null
null
null
null
null
CO_1237234148174064558476447
12372341481740645584764473514927238948128914459868816444127296128648642299688506535670795455158163877809865162243399743612516674758839658409935167704671592
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C14H30Co2N4O6P3
C14Co2H30N4O6P3
A30B14C6D4E3F2
[ "C", "Co", "H", "N", "O", "P" ]
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59
6
0
[ 0, 0, 0 ]
[ "CNCH3_NCCH3_AFM" ]
null
data/MD/7674/MD_9858864948818539608027674.json
null
null
null
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
PO_5820920327243086719659688
5820920327243086719659688602068491293217787288042657576524088911968097102051823964291055386314679738748855520634862631846869221829685621364730982350117567
2025-04-16T18:54:02
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-181,657.603199
[]
[]
null
null
null
null
null
null
null
null
null
CO_5132946483466610459724131
5132946483466610459724131995402415501480391655380018808889633519476836288622613799487837855776079192783797720517491105827519990354712049569943884781617769
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C21H49Co2N7O17P3S
C21Co2H49N7O17P3S
A49B21C17D7E3F2G
[ "C", "Co", "H", "N", "O", "P", "S" ]
[ 0.21, 0.02, 0.49, 0.07, 0.17, 0.03, 0.01 ]
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100
7
0
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[ "cysteine_asparagine_AFM" ]
null
data/MD/7674/MD_9858864948818539608027674.json
null
null
null
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
PO_5851842314094571814579661
58518423140945718145796617460028895692387343903749498569313782933611400326967255905283441675200358075881446430565526154146287376448935774418787962734683
2025-04-16T21:40:11
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-223,364.325086
[]
[]
null
null
null
null
null
null
null
null
null
CO_1412018425191036913873656
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C63H70Co2NO12P6
C63Co2H70NO12P6
A70B63C12D6E2F
[ "C", "Co", "H", "N", "O", "P" ]
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154
6
0
[ 0, 0, 0 ]
[ "serine_opph3_AFM" ]
null
data/MD/7674/MD_9858864948818539608027674.json
null
null
null
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
PO_5850303882563371617042327
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2025-04-16T17:54:49
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-145,186.599172
[]
[]
null
null
null
null
null
null
null
null
null
CO_8757142184920970011339207
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[ [ 1.624253, -0.008845, -0.026839 ], [ -2.620002, -0.006747, 0.098031 ], [ -0.69631, 2.501642, 0.133301 ], [ -0.676522, -1.217486, 2.2995 ], [ -0.877904, -1.336826, -2.076043 ], [ 0.608614, 1.765374, 0.544968 ], [ 0.6...
[ false, false, false ]
C21H39Co2N5O6P3
C21Co2H39N5O6P3
A39B21C6D5E3F2
[ "C", "Co", "H", "N", "O", "P" ]
[ 0.27631578947368424, 0.02631578947368421, 0.5131578947368421, 0.06578947368421052, 0.07894736842105263, 0.039473684210526314 ]
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76
6
0
[ 0, 0, 0 ]
[ "hydrodiazole_Hpyrrole_FM" ]
null
data/MD/7674/MD_9858864948818539608027674.json
null
null
null
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
PO_1131684065752700490365358
11316840657527004903653585303465152145972905526309045563240425759692339117079624567942632447621587966771207852293297059350649870960156594625159782154547382
2025-04-16T21:37:22
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-176,348.02591
[]
[]
null
null
null
null
null
null
null
null
null
CO_6181210421081243570076469
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C26H56Co2N4O14P3S
C26Co2H56N4O14P3S
A56B26C14D4E3F2G
[ "C", "Co", "H", "N", "O", "P", "S" ]
[ 0.24528301886792453, 0.018867924528301886, 0.5283018867924528, 0.03773584905660377, 0.1320754716981132, 0.02830188679245283, 0.009433962264150943 ]
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106
7
0
[ 0, 0, 0 ]
[ "methionine_proline_FM" ]
null
data/MD/7674/MD_9858864948818539608027674.json
null
null
null
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
PO_1131606119228366978282572
11316061192283669782825724034379131059281278380448864660437051913215507375297719745370473525688463203023506715030614223653463863958241513869058777475683263
2025-04-16T18:39:28
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-172,209.784039
[]
[]
null
null
null
null
null
null
null
null
null
CO_8648588290034432461639476
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C26H52ClCo2N7O9P3
C26ClCo2H52N7O9P3
A52B26C9D7E3F2G
[ "C", "Cl", "Co", "H", "N", "O", "P" ]
[ 0.26, 0.01, 0.02, 0.52, 0.07, 0.09, 0.03 ]
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100
7
0
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null
data/MD/7674/MD_9858864948818539608027674.json
null
null
null
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PO_1133812740145278492406395
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2025-04-16T20:15:53
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-158,556.733555
[]
[]
null
null
null
null
null
null
null
null
null
CO_1301282227421734002453318
13012822274217340024533184618287499136883287627162564430283749330211185415664924705791750372868050800384954464515248318294085852022658111852626117247069644
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C21H49Co2N7O11P3
C21Co2H49N7O11P3
A49B21C11D7E3F2
[ "C", "Co", "H", "N", "O", "P" ]
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93
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null
data/MD/7674/MD_9858864948818539608027674.json
null
null
null
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PO_5853827150587580841906040
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2025-04-16T18:46:02
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-149,267.255083
[]
[]
null
null
null
null
null
null
null
null
null
CO_4656306769472590741808096
4656306769472590741808096527744880822532324492124538085073612887674073220662442726666019753397778770335779690660018731007514299754379598680380814814937491
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C16H34Co2N4O6P3S
C16Co2H34N4O6P3S
A34B16C6D4E3F2G
[ "C", "Co", "H", "N", "O", "P", "S" ]
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66
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0
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[ "hydrothiazine_CNCH3_FM" ]
null
data/MD/7674/MD_9858864948818539608027674.json
null
null
null
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PO_5855236667673747181955018
5855236667673747181955018422546586680467981913860383747559235743366358512959794864078461829815696516175067793289554403299424623456717201019987995450667945
2025-04-16T21:22:14
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-177,717.738809
[]
[]
null
null
null
null
null
null
null
null
null
CO_4739767392953455985233060
4739767392953455985233060415784955800382180713868265281619635708426846920177651281355784314046515560552859156534557710327457440459452264170043481467902772
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C22H35Co2N3O7P3S3
C22Co2H35N3O7P3S3
A35B22C7D3E3F3G2
[ "C", "Co", "H", "N", "O", "P", "S" ]
[ 0.29333333333333333, 0.02666666666666667, 0.4666666666666667, 0.04, 0.09333333333333334, 0.04, 0.04 ]
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75
7
0
[ 0, 0, 0 ]
[ "formaldehyde_thiopyridine_AFM" ]
null
data/MD/7674/MD_9858864948818539608027674.json
null
null
null
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
PO_5859158192188291200447004
585915819218829120044700433760430847784678782839480335650755696938294877137216971170220557958662823499958305795968558910684599115637241820290521190845756
2025-04-16T16:07:30
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-183,130.23405
[]
[]
null
null
null
null
null
null
null
null
null
CO_9830043910032994866758782
9830043910032994866758782460395607120702771040482492646116290867259474554457368839350295110987875413806052673979802844509540105453181863144647630690041060
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C45H66Co2N8O10P3
C45Co2H66N8O10P3
A66B45C10D8E3F2
[ "C", "Co", "H", "N", "O", "P" ]
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134
6
0
[ 0, 0, 0 ]
[ "dpmu_antipyrine_AFM" ]
null
data/MD/7674/MD_9858864948818539608027674.json
null
null
null
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
PO_5864820477137468063017884
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2025-04-16T18:47:56
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-163,750.145465
[]
[]
null
null
null
null
null
null
null
null
null
CO_7568055776276325248568481
7568055776276325248568481848784446786751853121088865013710667168658588942218676277350753536145962511001085003353362134831738431932355140162107215040206650
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C40H62Co2N4O6P3
C40Co2H62N4O6P3
A62B40C6D4E3F2
[ "C", "Co", "H", "N", "O", "P" ]
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117
6
0
[ 0, 0, 0 ]
[ "methylamine_pisc_AFM" ]
null
data/MD/7674/MD_9858864948818539608027674.json
null
null
null
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PO_1132738618915311600209059
11327386189153116002090591874880205357905298416610280119426141724679998604737898315233546707200405746118398981609474877823729406920231208010986767466506630
2025-04-16T19:01:02
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-191,225.370285
[]
[]
null
null
null
null
null
null
null
null
null
CO_4816227893221518444033584
4816227893221518444033584509662518388035668415989051396719973988962614272816502320115601387083397752014247381433729184709881091251265146603316415711809376
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C21H46Co2N4O8P3S4
C21Co2H46N4O8P3S4
A46B21C8D4E4F3G2
[ "C", "Co", "H", "N", "O", "P", "S" ]
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88
7
0
[ 0, 0, 0 ]
[ "cysteine_hydrothiazine_FM" ]
null
data/MD/7674/MD_9858864948818539608027674.json
null
null
null
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PO_5870888655962715249699139
5870888655962715249699139861466475265937799867291251062684233226753356929300351654951033959204180687797645376842376411337681572785565672355602797329757131
2025-04-16T17:54:52
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-141,093.957787
[]
[]
null
null
null
null
null
null
null
null
null
CO_6692359474186135286677877
6692359474186135286677877662978036994754910367456993970638903403029397818657048559386399353435739069184364701542072374570100067956823032075301384773834883
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[ false, false, false ]
C17H31Co2NO9P3
C17Co2H31NO9P3
A31B17C9D3E2F
[ "C", "Co", "H", "N", "O", "P" ]
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63
6
0
[ 0, 0, 0 ]
[ "benzisc_formaldehyde_AFM" ]
null
data/MD/7674/MD_9858864948818539608027674.json
null
null
null
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
PO_5874064641626940717703010
587406464162694071770301061339912546549795700425684347353390772619442390695314423566070048639224598470762844850660442774014658351651209898512402152010243
2025-04-16T22:04:30
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-188,716.472085
[]
[]
null
null
null
null
null
null
null
null
null
CO_9852283652076460178785654
9852283652076460178785654882678437905465059063026269856795777110065206759400346113825527479819561810921705464526208224990247892612721124933675720173118047
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[ false, false, false ]
C36H54Co2N4O15P3S
C36Co2H54N4O15P3S
A54B36C15D4E3F2G
[ "C", "Co", "H", "N", "O", "P", "S" ]
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115
7
0
[ 0, 0, 0 ]
[ "thiazole_tyrosine_FM" ]
null
data/MD/7674/MD_9858864948818539608027674.json
null
null
null
{"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"}
PO_5876396796791857525209340
587639679679185752520934008776936418310881321820518397721042993574569067956963526571647262178094115027762594372403878579434078945662931057773441328706917
2025-04-16T18:03:02
DS_doo9ltj3vsnu_0
1
Gaussian 16
DFT-PBE
-172,312.66248
[]
[]
null
null
null
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