| @<TRIPOS>MOLECULE | |
| 1a4i_NDP_B_1 | |
| 48 52 0 0 0 | |
| SMALL | |
| GASTEIGER | |
| @<TRIPOS>ATOM | |
| 1 P 17.7960 30.3990 32.9240 P.3 1 UNL1 0.5328 | |
| 2 P 16.2160 23.8340 30.6610 P.3 1 UNL1 0.2189 | |
| 3 P 13.7860 22.1930 30.5890 P.3 1 UNL1 0.2189 | |
| 4 C 15.9660 27.6840 35.1530 C.3 1 UNL1 0.3200 | |
| 5 C 12.1320 18.1700 32.9510 C.3 1 UNL1 0.2263 | |
| 6 N 17.0140 28.9130 39.9830 N.2 1 UNL1 0.0233 | |
| 7 N 11.3190 17.8930 31.7520 N.pl3 1 UNL1 -0.2787 | |
| 8 O 16.1700 24.2310 29.2420 O.2 1 UNL1 -0.5170 | |
| 9 O 13.8340 21.5340 29.2690 O.2 1 UNL1 -0.5170 | |
| 10 O 18.0650 31.6310 33.6420 O.3 1 UNL1 -0.1145 | |
| 11 C 15.9960 29.2960 39.2390 C.2 1 UNL1 0.4723 | |
| 12 C 16.7970 28.1240 33.9220 C.3 1 UNL1 0.2318 | |
| 13 C 13.6370 18.1880 32.4910 C.3 1 UNL1 0.2309 | |
| 14 C 10.6080 16.6930 31.7400 C.3 1 UNL1 0.1244 | |
| 15 O 17.5390 23.4730 31.2410 O.3 1 UNL1 -0.4371 | |
| 16 O 17.0820 29.5390 34.0490 O.3 1 UNL1 -0.2630 | |
| 17 O 14.1570 16.8470 32.5190 O.3 1 UNL1 -0.2158 | |
| 18 O 12.8000 23.2860 30.9110 O.3 1 UNL1 -0.4371 | |
| 19 O 16.7550 30.5400 31.8750 O.2 1 UNL1 -0.2224 | |
| 20 C 15.8650 27.7230 32.8140 C.3 1 UNL1 0.2158 | |
| 21 C 14.2190 19.0210 33.5990 C.3 1 UNL1 0.2158 | |
| 22 C 9.8790 16.4010 30.5650 C.2 1 UNL1 0.0544 | |
| 23 N 15.7930 28.8860 37.9670 N.2 1 UNL1 0.0157 | |
| 24 O 15.2340 22.6820 31.0240 O.3 1 UNL1 -0.2703 | |
| 25 O 14.8860 28.7770 32.6230 O.3 1 UNL1 -0.2175 | |
| 26 O 14.3780 18.2690 34.8100 O.3 1 UNL1 -0.2175 | |
| 27 O 18.9970 29.6300 32.4510 O.3 1 UNL1 -0.1145 | |
| 28 C 16.7650 28.0690 37.5430 C.2 1 UNL1 0.3612 | |
| 29 C 15.1900 26.4790 33.3190 C.3 1 UNL1 0.1820 | |
| 30 C 13.1370 20.0990 33.8540 C.3 1 UNL1 0.1799 | |
| 31 C 9.9280 17.2710 29.4970 C.2 1 UNL1 0.0033 | |
| 32 O 15.3280 26.4940 34.7480 O.3 1 UNL1 -0.3133 | |
| 33 O 11.9460 19.5430 33.3690 O.3 1 UNL1 -0.3327 | |
| 34 C 17.8100 27.5760 38.2720 C.2 1 UNL1 0.2581 | |
| 35 C 15.9700 25.2180 32.9170 C.3 1 UNL1 0.1813 | |
| 36 C 13.4980 21.3970 33.0860 C.3 1 UNL1 0.1813 | |
| 37 C 10.6650 18.3880 29.5120 C.2 1 UNL1 0.0157 | |
| 38 O 15.6870 25.1030 31.4820 O.3 1 UNL1 -0.3112 | |
| 39 O 13.5290 21.0250 31.6820 O.3 1 UNL1 -0.3112 | |
| 40 C 17.9320 28.0770 39.5820 C.2 1 UNL1 0.4441 | |
| 41 C 11.3520 18.7270 30.6480 C.2 1 UNL1 0.0633 | |
| 42 N 18.9720 27.6690 40.3070 N.pl3 1 UNL1 0.2185 | |
| 43 C 9.1130 15.1540 30.5210 C.2 1 UNL1 0.2818 | |
| 44 N 18.6170 26.7540 37.5390 N.2 1 UNL1 -0.1898 | |
| 45 N 8.7340 14.6100 31.6730 N.am 1 UNL1 -0.0839 | |
| 46 O 8.8990 14.4950 29.4810 O.2 1 UNL1 -0.2670 | |
| 47 C 18.0240 26.6740 36.3720 C.2 1 UNL1 0.2844 | |
| 48 N 16.8610 27.4180 36.3200 N.pl3 1 UNL1 -0.1247 | |
| @<TRIPOS>BOND | |
| 1 8 2 2 | |
| 2 9 3 2 | |
| 3 46 43 2 | |
| 4 31 37 1 | |
| 5 31 22 2 | |
| 6 37 41 2 | |
| 7 43 22 1 | |
| 8 43 45 1 | |
| 9 22 14 1 | |
| 10 3 18 1 | |
| 11 3 24 1 | |
| 12 3 39 1 | |
| 13 41 7 1 | |
| 14 2 24 1 | |
| 15 2 15 1 | |
| 16 2 38 1 | |
| 17 38 35 1 | |
| 18 39 36 1 | |
| 19 14 7 1 | |
| 20 7 5 1 | |
| 21 19 1 2 | |
| 22 27 1 1 | |
| 23 13 17 1 | |
| 24 13 5 1 | |
| 25 13 21 1 | |
| 26 25 20 1 | |
| 27 20 29 1 | |
| 28 20 12 1 | |
| 29 35 29 1 | |
| 30 1 10 1 | |
| 31 1 16 1 | |
| 32 5 33 1 | |
| 33 36 30 1 | |
| 34 29 32 1 | |
| 35 33 30 1 | |
| 36 21 30 1 | |
| 37 21 26 1 | |
| 38 12 16 1 | |
| 39 12 4 1 | |
| 40 32 4 1 | |
| 41 4 48 1 | |
| 42 48 47 1 | |
| 43 48 28 1 | |
| 44 47 44 2 | |
| 45 44 34 1 | |
| 46 28 23 2 | |
| 47 28 34 1 | |
| 48 23 11 1 | |
| 49 34 40 2 | |
| 50 11 6 2 | |
| 51 40 6 1 | |
| 52 40 42 1 | |