56301420 -OEChem-04232407053D 52 55 0 1 0 0 0 0 0999 V2000 5.8385 -1.8273 0.6133 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1111 -1.6738 -1.8505 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7958 -1.5322 1.7269 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2405 1.4357 -1.3035 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9909 -1.4823 -0.5210 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7302 -0.2301 -0.1922 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2659 0.5489 -0.5737 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7743 -0.8573 0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7093 -2.6031 -1.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1593 -1.4737 0.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8620 -2.8614 -0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1299 0.0799 -0.2390 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7306 -1.1065 -0.9492 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4383 1.3615 -1.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8376 2.5765 -0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1669 -1.0237 0.8026 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3023 -1.2291 0.7248 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5681 3.2821 0.6176 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5516 2.9936 -0.6812 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1091 -0.2699 0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4937 -0.4621 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8758 -2.3750 1.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0735 -1.6074 0.5884 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0127 4.4052 1.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0039 4.1167 -0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2574 -2.5607 1.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7267 4.8225 0.8878 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2322 -0.9079 -0.8801 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6024 0.4609 -0.8987 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7938 0.2306 0.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3157 -1.1252 1.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0503 -3.4675 -1.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0681 -2.2872 -2.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7059 -1.4980 1.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7528 -0.9051 -0.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7241 -3.3207 -0.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5352 -3.5219 0.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4813 0.1480 0.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5220 1.5020 -1.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0654 1.2961 -2.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1658 0.0573 -0.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5700 2.9649 0.8944 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0274 2.4574 -1.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6890 0.6490 -0.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2645 -3.1334 1.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5813 4.9544 1.9755 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0050 4.4419 -0.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6854 -3.4538 1.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2941 5.6969 1.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7980 1.4304 -0.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8927 -1.4620 -1.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3194 -0.8000 -0.9431 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 28 1 0 0 0 0 2 13 2 0 0 0 0 3 16 2 0 0 0 0 4 29 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 6 41 1 0 0 0 0 7 21 1 0 0 0 0 7 29 1 0 0 0 0 7 50 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 11 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 14 15 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 17 20 2 0 0 0 0 17 22 1 0 0 0 0 18 24 1 0 0 0 0 18 42 1 0 0 0 0 19 25 2 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 21 23 2 0 0 0 0 22 26 2 0 0 0 0 22 45 1 0 0 0 0 23 26 1 0 0 0 0 24 27 2 0 0 0 0 24 46 1 0 0 0 0 25 27 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 M END > 56301420 > 1 > 3 14 83 89 8 55 86 81 18 43 25 78 32 85 63 26 64 37 38 9 67 82 65 53 11 56 84 62 44 87 21 88 79 12 30 66 40 70 57 80 73 16 23 60 74 76 13 75 46 19 15 34 71 24 29 59 2 20 5 48 52 17 10 54 27 47 68 49 33 31 58 22 35 61 45 28 6 69 1 39 41 4 77 7 51 36 50 72 42 > 37 1 -0.33 12 0.36 13 0.57 14 0.14 15 -0.14 16 0.54 17 0.09 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.12 22 -0.15 23 0.1 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.29 29 0.57 3 -0.57 4 -0.57 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.66 50 0.37 6 -0.73 7 -0.55 8 0.3 9 0.3 > 8.6 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 donor 5 5 8 9 10 11 rings 6 1 7 21 23 28 29 rings 6 15 18 19 24 25 27 rings 6 17 20 21 22 23 26 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 6 > 035B176C00000003 > 80.2991 > 45.691 > 10595046 47 18335138674851845422 10670039 82 18333736789315889132 11045515 52 18259977176594494885 12107183 9 17472129584365133130 12166972 35 17603585248855883950 12553582 1 18340188791650541967 12788726 201 18409443657408120483 13540713 5 18043247934476270138 14347332 77 18411417268121942606 14681490 219 18338236080310840020 14713325 29 18198621025855148251 14787075 74 18040996275905849491 14955137 171 18268995461249659887 15064981 194 18192722141545677596 15876981 60 18408890624818762853 15927050 60 17474954701702769925 17492 89 18264482880550923938 1813 80 18272933868924293983 19311894 1 18122627142025752092 20101258 96 18412540999085768041 20554085 129 11242237615336220151 21033650 10 18195551220035469662 21049683 271 18043534017820728231 21120745 212 18413110533176996817 21304303 172 18272931593103238953 21796203 349 18120401949640454891 22950370 63 18410570712988446907 23559900 14 17678169615647403991 3552219 110 18187378622835740101 3610482 184 18044966505625871108 44880168 125 17203891834152010142 469060 322 18411145705676154585 497634 4 18114178588418155039 5171179 24 17542233796938048531 5912855 24 18265337213885438955 6058803 2 18044655296384990794 6700243 42 17845396413057150190 > 568.1 13.93 5.54 1.32 10.55 8.33 -0.02 -11.19 -2.89 -5.92 1.44 0.21 -0.2 -2.49 > 1211.781 > 315.1 > 2 5 10 $$$$