50746472 -OEChem-05092406213D 57 60 0 1 0 0 0 0 0999 V2000 -0.8330 0.5805 2.1967 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3708 0.6093 2.8346 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9385 -4.2288 -0.9087 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1627 2.0564 0.6907 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0295 1.4913 -0.9944 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5589 0.6026 0.4952 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6048 -1.9190 -0.6085 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2937 2.3525 1.5627 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0360 2.7341 -0.5526 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8020 1.1433 1.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9190 0.8548 0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0723 2.4438 -1.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8209 2.8716 2.9117 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1219 1.0798 1.7282 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9291 -0.1787 0.4522 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9694 3.6870 -0.9919 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2350 3.1079 -2.5803 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7485 -1.5120 0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7977 4.3416 -2.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3055 4.0532 -3.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0799 0.2052 1.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7188 -2.4613 0.4045 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3458 -0.5464 0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0504 -0.7443 1.4608 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8698 -2.0775 1.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2735 -3.2080 -1.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6964 -0.8786 -1.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7707 -1.3467 1.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0691 -3.2132 -1.7669 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4718 -2.0113 -1.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5461 -2.4793 1.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8966 -2.8116 -0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4808 -4.5983 -2.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9836 3.0977 1.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1250 3.7086 2.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6761 3.2393 3.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3340 2.1185 3.5372 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8562 3.9745 -0.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0923 2.8858 -3.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5264 5.0767 -2.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2886 1.1269 -0.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4415 4.5604 -3.9577 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2315 1.2411 1.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6591 -3.5114 0.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9306 -1.1868 -0.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9464 -0.4455 1.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6264 -2.8157 1.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3708 -0.2640 -1.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5375 -1.1577 2.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8280 -2.8173 -1.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0050 -2.5392 -2.6285 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7440 -2.2706 -2.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8767 -3.1040 1.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4998 -3.6938 -0.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2518 -5.0116 -2.9334 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4514 -4.5576 -2.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5633 -5.2888 -1.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 14 2 0 0 0 0 3 26 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 14 1 0 0 0 0 6 23 1 0 0 0 0 6 41 1 0 0 0 0 7 18 1 0 0 0 0 7 26 1 0 0 0 0 7 45 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 34 1 0 0 0 0 9 12 1 0 0 0 0 9 16 2 0 0 0 0 10 11 1 0 0 0 0 11 15 1 0 0 0 0 12 17 2 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 15 18 1 0 0 0 0 15 21 2 0 0 0 0 16 19 1 0 0 0 0 16 38 1 0 0 0 0 17 20 1 0 0 0 0 17 39 1 0 0 0 0 18 22 2 0 0 0 0 19 20 2 0 0 0 0 19 40 1 0 0 0 0 20 42 1 0 0 0 0 21 24 1 0 0 0 0 21 43 1 0 0 0 0 22 25 1 0 0 0 0 22 44 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 25 2 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 27 48 1 0 0 0 0 28 31 2 0 0 0 0 28 49 1 0 0 0 0 29 33 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 30 32 2 0 0 0 0 30 52 1 0 0 0 0 31 32 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 33 57 1 0 0 0 0 M END > 50746472 > 1 > 1 66 14 84 68 85 75 35 50 3 76 46 53 32 64 10 57 31 51 80 63 87 48 81 20 30 77 82 55 69 42 37 78 29 6 58 44 15 79 34 52 59 33 47 61 70 23 41 62 11 36 49 18 72 39 24 71 65 21 27 40 12 67 38 4 45 83 26 73 56 28 5 2 25 86 54 74 16 9 13 43 60 17 19 8 22 7 > 46 1 -0.57 10 0.63 11 0.36 12 0.18 14 0.57 15 0.09 16 -0.15 17 -0.15 18 0.12 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.12 24 -0.15 25 -0.15 26 0.57 27 -0.15 28 -0.15 29 0.06 3 -0.57 30 -0.15 31 -0.15 32 -0.15 38 0.15 39 0.15 4 -0.48 40 0.15 41 0.37 42 0.15 43 0.15 44 0.15 45 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.63 52 0.15 53 0.15 54 0.15 6 -0.55 7 -0.55 8 0.36 9 0.12 > 8 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 33 hydrophobe 1 5 acceptor 1 6 donor 1 7 donor 6 15 18 21 22 24 25 rings 6 23 27 28 30 31 32 rings 6 4 5 9 10 11 12 rings 6 9 12 16 17 19 20 rings > 33 > 0 > 1 > 0 > 0 > 0 > 1 > 10 > 0306546800000001 > 115.4021 > 55.851 > 10305334 12 13563382317061436684 11513181 2 17344633870682707462 12156800 1 15512283105687474761 12403259 327 17201645682251603305 12633257 1 17917992793225413626 12788726 201 17314789590330730137 13402501 40 18059020475536508382 1361 2 17899714637197145100 14863182 85 17331953336059417912 150020 26 18198358414412167051 15324884 4 18191280806724895061 15444296 8 17315103020449562113 15664445 248 17896040021532943808 17974551 9 17131545141338039299 1813 80 18114178678886748641 20764821 26 17916847042438710622 20775530 9 18413106178032471526 3027735 51 17695619654599460520 3493558 16 10983284450551412284 4394409 98 15809750337480323678 469060 322 18049474493971676854 484985 159 17838908027295572106 508706 21 17832147125954470262 5283178 26 18202563955945780646 > 641.59 8.12 6.57 2.85 2.69 0.67 -0.04 -9.41 3.09 -0.32 -5.61 0.56 2.27 1.61 > 1397.106 > 345.5 > 2 5 10 $$$$