8181 OpenBabel01122615033D 53 52 0 0 0 0 0 0 0 0999 V2000 -8.9465 0.6575 0.2393 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8874 -1.3837 0.0392 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3388 -0.4352 -0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0941 0.4521 -0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6185 0.4035 -0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2229 -0.3326 -0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8607 -0.4842 -0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5029 0.5087 -0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1418 0.3525 -0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7847 -0.3244 -0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4205 -0.4886 0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0236 0.5727 -0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6975 0.3529 0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3444 -0.2012 -0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9739 -0.4898 0.1863 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5993 0.6632 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2460 0.3374 0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8635 -0.1617 0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2167 0.0011 0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3547 -1.1132 -1.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2914 -1.0582 0.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1347 1.0641 -1.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0973 1.1474 0.6248 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5906 1.0969 0.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6748 1.0102 -1.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2298 -1.0212 -1.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2447 -0.9591 0.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8141 -1.0782 0.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8826 -1.1893 -0.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5092 1.1084 -1.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4829 1.2156 0.5882 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1723 0.9671 -0.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1201 1.0456 0.8204 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8392 -0.9946 -1.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7625 -0.9547 0.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3715 -1.1399 0.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4688 -1.1459 -0.8336 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0449 1.2035 -1.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9510 1.2497 0.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7477 1.0092 -0.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6484 1.0049 0.9967 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2994 -0.8720 0.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4304 -0.8516 -0.9245 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0368 -1.1270 -0.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9185 -1.1596 1.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6591 1.3332 -0.7986 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5486 1.2651 0.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2353 0.9585 1.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3552 0.9943 -0.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1225 -0.3164 0.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9908 0.7662 0.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2613 -0.6632 1.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3956 -0.5574 -0.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 18 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 16 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 17 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 18 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 M END > 8181 > 1.4 > 1 40 54 53 76 22 9 58 35 62 60 29 20 50 31 27 6 17 3 87 5 10 49 32 15 61 26 79 48 8 44 90 11 13 33 69 30 74 55 23 84 91 71 41 38 16 59 4 73 82 34 57 56 89 64 85 68 19 81 88 39 52 83 7 18 70 66 72 65 25 86 24 21 12 78 63 37 67 28 77 47 75 36 46 14 51 45 42 2 43 80 > 5 1 -0.43 16 0.06 18 0.66 19 0.28 2 -0.57 > 15 > 2 1 17 hydrophobe 1 2 acceptor > 19 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00001FF500000001 > 2.5067 > 10.148 > 12498461 61 17749678485091078083 14251764 46 18410575084663078914 14251920 1 18410573980856483843 14344974 52 9006764389692681838 15061470 23 18411980251971001992 15510794 2 18201725042060329782 155225 1 13901908907838508834 21362267 2 18338220666227992812 21362267 20 17748827444508746410 21362267 313 18129945547133368082 22224240 67 18186519916648887858 232437 2 18259703393967469202 23521765 1 18341895190366816925 23581129 1 18409449184756242788 33684 2 18410575084663078916 59521270 166 12540688224886812251 67123 10 18410575088963320964 8209 1 18410856559639789581 9663363 56 17312820477644717005 > 379.27 44.17 0.86 0.64 17.41 0.07 0 0.65 -6.24 -0.48 0 0.06 -0.01 -0.01 > 688.051 > 242.8 > 2 5 10 $$$$