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diffdock / examples /1cbr_ligand.sdf

Simon Duerr

gradio update

486fd8a about 2 years ago

3.66 kB

	1cbr_ligand

	Created by X-TOOL on Fri Nov 18 12:01:53 2016
	49 49 0 0 0 0 0 0 0 0999 V2000
	5.0920 2.4270 -10.7940 C 0 0 0 1 0 4
	6.0790 1.2390 -10.8790 C 0 0 0 3 0 4
	7.4570 1.5880 -11.3400 C 0 0 0 3 0 4
	8.1090 2.6160 -10.4790 C 0 0 0 3 0 4
	7.1710 3.7700 -10.1040 C 0 0 0 1 0 3
	5.8090 3.6640 -10.1590 C 0 0 0 1 0 3
	4.8670 4.7410 -9.7870 C 0 0 0 2 0 3
	5.0090 5.6850 -8.8490 C 0 0 0 2 0 3
	4.0490 6.7120 -8.5120 C 0 0 0 1 0 3
	4.3830 7.6020 -7.5550 C 0 0 0 2 0 3
	3.5130 8.6700 -7.1050 C 0 0 0 2 0 3
	3.9620 9.5090 -6.1670 C 0 0 0 2 0 3
	3.1640 10.5920 -5.6370 C 0 0 0 1 0 3
	3.7030 11.3990 -4.6890 C 0 0 0 2 0 3
	3.0710 12.5430 -4.0160 C 0 5 0 1 0 3
	3.9070 2.0000 -9.9190 C 0 0 0 4 0 4
	4.5820 2.7980 -12.2130 C 0 0 0 4 0 4
	7.9800 4.9390 -9.5360 C 0 0 0 4 0 4
	2.7160 6.8010 -9.2660 C 0 0 0 4 0 4
	1.7300 10.7780 -6.1620 C 0 0 0 4 0 4
	2.5240 13.4330 -4.7040 O 0 0 0 1 0 1
	3.0900 12.6020 -2.7660 O 0 0 0 1 0 1
	5.6628 0.5003 -11.5797 H 0 0 0 1 0 1
	6.1586 0.7905 -9.8778 H 0 0 0 1 0 1
	7.3965 1.9765 -12.3673 H 0 0 0 1 0 1
	8.0733 0.6769 -11.3282 H 0 0 0 1 0 1
	8.9730 3.0290 -11.0202 H 0 0 0 1 0 1
	8.4536 2.1305 -9.5541 H 0 0 0 1 0 1
	3.9353 4.7700 -10.3501 H 0 0 0 1 0 1
	5.9398 5.6789 -8.2837 H 0 0 0 1 0 1
	5.3651 7.5126 -7.0930 H 0 0 0 1 0 1
	2.5140 8.7864 -7.5226 H 0 0 0 1 0 1
	4.9725 9.3712 -5.7852 H 0 0 0 1 0 1
	4.7256 11.1723 -4.3911 H 0 0 0 1 0 1
	3.1893 2.8302 -9.8432 H 0 0 0 1 0 1
	4.2693 1.7357 -8.9146 H 0 0 0 1 0 1
	3.4124 1.1280 -10.3717 H 0 0 0 1 0 1
	5.4325 3.1041 -12.8399 H 0 0 0 1 0 1
	3.8636 3.6277 -12.1392 H 0 0 0 1 0 1
	4.0887 1.9250 -12.6652 H 0 0 0 1 0 1
	7.2992 5.7611 -9.2702 H 0 0 0 1 0 1
	8.6994 5.2884 -10.2913 H 0 0 0 1 0 1
	8.5226 4.6076 -8.6384 H 0 0 0 1 0 1
	2.6523 5.9808 -9.9962 H 0 0 0 1 0 1
	2.6558 7.7653 -9.7917 H 0 0 0 1 0 1
	1.8841 6.7206 -8.5508 H 0 0 0 1 0 1
	1.5151 10.0113 -6.9209 H 0 0 0 1 0 1
	1.6308 11.7769 -6.6117 H 0 0 0 1 0 1
	1.0187 10.6787 -5.3288 H 0 0 0 1 0 1
	1 2 1 0 0 1
	1 6 1 0 0 1
	1 16 1 0 0 2
	1 17 1 0 0 2
	2 3 1 0 0 1
	3 4 1 0 0 1
	4 5 1 0 0 1
	5 6 2 0 0 1
	5 18 1 0 0 2
	6 7 1 0 0 2
	7 8 2 0 0 2
	8 9 1 0 0 2
	9 10 2 0 0 2
	9 19 1 0 0 2
	10 11 1 0 0 2
	11 12 2 0 0 2
	12 13 1 0 0 2
	13 14 2 0 0 2
	13 20 1 0 0 2
	14 15 1 0 0 2
	15 21 2 0 0 2
	15 22 2 0 0 2
	2 23 1 0 0 2
	2 24 1 0 0 2
	3 25 1 0 0 2
	3 26 1 0 0 2
	4 27 1 0 0 2
	4 28 1 0 0 2
	7 29 1 0 0 2
	8 30 1 0 0 2
	10 31 1 0 0 2
	11 32 1 0 0 2
	12 33 1 0 0 2
	14 34 1 0 0 2
	16 35 1 0 0 2
	16 36 1 0 0 2
	16 37 1 0 0 2
	17 38 1 0 0 2
	17 39 1 0 0 2
	17 40 1 0 0 2
	18 41 1 0 0 2
	18 42 1 0 0 2
	18 43 1 0 0 2
	19 44 1 0 0 2
	19 45 1 0 0 2
	19 46 1 0 0 2
	20 47 1 0 0 2
	20 48 1 0 0 2
	20 49 1 0 0 2
	M END
	> <MOLECULAR_FORMULA>
	C20H27O2

	> <MOLECULAR_WEIGHT>
	299.2

	> <NUM_HB_ATOMS>
	2

	> <NUM_ROTOR>
	0

	> <XLOGP2>
	3.40

	$$$$