49792638 -OEChem-04162413393D 46 48 0 0 0 0 0 0 0999 V2000 6.9347 0.0859 -1.9009 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9670 1.5436 0.2485 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2766 -1.7567 1.6072 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5664 0.8696 -0.8743 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5452 -2.0146 1.5570 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8675 -1.9687 1.3206 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2076 -0.2284 -0.1719 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8839 -0.2587 0.2579 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2453 -0.7882 -0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7100 0.5268 -0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5456 2.2795 1.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -1.1143 0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7119 -0.6184 -0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1913 -1.2239 0.7247 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0265 -1.8080 -0.8093 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9559 0.8223 -0.8283 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6705 2.1324 2.5593 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7000 3.7346 0.9087 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2724 -1.5126 -1.3626 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7370 -0.1974 -1.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6113 -1.0974 0.7713 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5756 0.0763 -0.3779 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9704 0.9680 -1.3691 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5625 -0.5051 0.4018 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3208 1.2471 -1.5477 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2297 0.6133 -0.7157 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4564 0.1929 0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5394 1.8904 1.5845 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5124 0.0802 -0.9148 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6812 -2.8393 -0.8156 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3323 1.8403 -0.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0780 2.6920 3.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5868 1.0784 2.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6525 2.4857 2.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1392 4.3328 1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3362 3.8249 0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7296 4.1678 0.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2135 -2.6098 2.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8809 -2.3060 -1.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5858 0.2612 -0.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2361 1.4512 -2.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3725 -1.2099 1.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6451 1.9398 -2.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3900 -0.8922 -0.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2662 0.4716 1.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4759 0.5009 -0.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 21 2 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 5 38 1 0 0 0 0 6 12 2 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 40 1 0 0 0 0 8 24 1 0 0 0 0 8 26 2 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 29 1 0 0 0 0 14 21 1 0 0 0 0 15 19 2 0 0 0 0 15 30 1 0 0 0 0 16 20 2 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 26 1 0 0 0 0 25 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 M END > 49792638 > 0.8 > 1 57 81 61 4 68 39 21 95 56 93 98 31 65 70 90 62 48 87 88 29 99 37 76 8 16 5 72 52 34 74 32 28 71 73 51 54 67 92 26 50 49 13 6 97 63 55 25 46 24 3 35 33 45 82 59 10 69 12 53 89 58 41 9 80 7 2 86 19 17 78 60 94 27 47 36 44 75 18 30 23 20 96 14 91 43 79 84 77 11 83 66 38 15 85 64 40 42 22 > 34 1 -0.19 10 0.08 11 0.28 12 0.23 13 -0.15 14 -0.24 15 -0.15 16 -0.15 19 -0.15 2 -0.36 20 0.19 21 0.71 22 0.12 23 -0.15 24 0.16 25 -0.15 26 0.39 27 0.28 29 0.15 3 -0.57 30 0.15 31 0.15 38 0.27 39 0.15 4 -0.36 40 0.37 41 0.15 42 0.15 43 0.15 5 0.3 6 -0.71 7 -0.55 8 -0.62 9 0.05 > 7 > 9 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 acceptor 1 7 donor 3 11 17 18 hydrophobe 5 5 6 12 13 14 rings 6 8 22 23 24 25 26 rings 6 9 10 15 16 19 20 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 02F7C67E00000001 > 79.2016 > 45.671 > 10 15 16370729219361830177 10165383 225 17822014207687544574 10638233 991 18202282494734946737 10670039 82 17968377836206071092 10721379 63 14763487408948781947 11595378 159 15285626673538873285 11720765 8 18273213085107117520 12107698 1 18060421283172167573 12166972 35 16200434654690490586 12403259 415 18262524808975212786 12730499 353 18260832566407731211 12892183 10 11747203659004331654 13540713 4 18196941195785064930 13685833 64 12751233701614442007 14347329 18 17821449036750896676 14461889 52 17168148945074746459 14681490 219 18131349708828139216 14931854 50 18339654347679550228 15003188 100 18411698815653947029 15183329 4 18060424586059676847 16988056 13 18341614858601487116 18608769 82 17822020834774635435 20642791 178 12004175431470316450 21033648 29 18187364393324004952 21304304 249 12175623962842412572 21792961 116 18336563625290187558 221357 26 18272090470174866820 22289505 5 18411705379154902454 22393880 68 18410570729614363203 23424782 7 18338236076770240019 23516275 100 18191853733851546029 23522609 53 13757244062965934291 23559900 14 18334860540815988876 249057 3 17846499248916006518 3004659 81 15697996327487400454 3388396 114 17202771543451779600 34797466 226 18410859828764380895 3918712 181 17530676594211416029 4073 2 16733275590340026019 44317340 157 18060134401305754777 46194498 28 18059857251029133588 465052 167 11240000028149559078 495365 180 18129936897132257994 53794403 172 17823705350448954557 58260988 521 9150901543123144612 59521099 67 16917062261436228336 59682541 52 18060142020330000310 6086070 43 18411138060903698202 7471813 234 16988572294968343392 7808743 9 17385447652211158518 9658208 31 18187085108649376938 > 510.84 19.48 2.57 1.73 31.02 2.3 -0.32 3.76 9.66 -4.71 -1.23 -1.03 0.15 2.72 > 1102.788 > 282.6 > 2 5 10 $$$$