46861531 -OEChem-05042406303D 55 59 0 0 0 0 0 0 0999 V2000 -0.4927 -3.6375 2.7545 S 0 0 0 0 0 0 0 0 0 0 0 0 5.6271 -0.4129 -0.9285 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9873 0.8096 -1.9730 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1342 1.2575 -0.2378 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9118 -1.0899 -1.1144 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3998 0.0567 -0.7663 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5363 0.1398 -1.4777 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2723 1.1088 -0.9445 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5538 1.6721 -0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7669 1.9752 1.3953 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9873 1.1017 -0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2792 2.0206 1.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4049 0.7130 -0.4752 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8846 0.6767 -0.4561 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7227 1.3883 -0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7972 -0.6163 -0.9719 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3862 -0.4863 -0.8894 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4736 0.8068 -0.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5482 -1.1979 -1.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9630 -2.5604 -1.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0387 -0.3003 -1.4359 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3958 -0.9176 -1.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5605 -3.1191 0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3682 0.9699 0.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5800 1.6340 0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5361 -4.0085 0.4299 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2074 -2.8344 1.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4301 1.2682 1.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9029 2.6658 1.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7641 2.2994 2.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6858 -4.3694 1.7508 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9771 2.9865 2.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4926 2.5954 -0.6994 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4748 1.1612 2.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3331 2.9107 1.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5746 1.3069 -1.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0621 0.0343 0.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9321 1.6035 1.8626 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6442 3.0153 0.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1134 2.2018 0.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7763 2.3943 0.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6483 -1.2272 -1.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4086 1.3791 -0.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5430 -2.1869 -1.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9715 -2.9156 -1.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3522 -2.9553 -1.9145 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3399 -1.5972 -0.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7382 -1.4758 -1.9929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1840 -4.3741 -0.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4937 0.7310 1.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 -2.1936 1.5811 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8417 3.2043 0.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0667 2.5700 2.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4303 -5.0288 2.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2066 3.7826 2.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 1 31 1 0 0 0 0 2 13 2 0 0 0 0 3 21 2 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 40 1 0 0 0 0 5 17 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 22 1 0 0 0 0 6 24 1 0 0 0 0 7 8 2 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 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 12 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 15 41 1 0 0 0 0 16 19 2 0 0 0 0 16 42 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 20 23 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 22 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 26 1 0 0 0 0 23 27 2 0 0 0 0 24 25 1 0 0 0 0 24 28 2 0 0 0 0 25 29 2 0 0 0 0 26 31 2 0 0 0 0 26 49 1 0 0 0 0 27 51 1 0 0 0 0 28 30 1 0 0 0 0 28 50 1 0 0 0 0 29 32 1 0 0 0 0 29 52 1 0 0 0 0 30 32 2 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 M END > 46861531 > 1.2 > 1 84 46 22 47 104 98 14 15 50 85 48 13 55 95 67 29 58 70 86 75 103 105 92 44 41 38 82 21 49 5 71 19 61 26 3 97 107 51 93 108 17 27 7 59 24 9 101 78 10 99 42 23 4 66 102 83 56 109 40 57 73 36 30 43 65 62 72 35 89 39 37 94 6 80 25 31 53 110 100 60 28 88 87 74 16 76 79 63 54 12 33 96 77 11 106 32 2 64 45 90 20 8 68 52 69 34 18 91 81 > 41 1 -0.08 13 0.58 14 0.12 15 -0.15 16 -0.15 17 0.12 18 -0.15 19 -0.15 2 -0.57 20 0.48 21 0.57 22 0.32 23 -0.18 24 -0.15 25 0.23 26 -0.15 27 -0.11 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.11 32 -0.15 4 -0.55 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 49 0.15 5 -0.48 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 0.31 7 -0.42 8 -0.23 9 0.05 > 9.8 > 8 1 2 acceptor 1 3 acceptor 1 4 donor 4 9 10 11 12 rings 5 1 23 26 27 31 rings 5 6 7 8 24 25 rings 6 14 15 16 17 18 19 rings 6 24 25 28 29 30 32 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02CB0CDB00000001 > 90.9029 > 40.703 > 10906281 52 18340216258350976492 10985338 8 17344627024583451589 11007060 377 18272375294935638993 11524674 6 16370722647102045129 12166972 35 13038900062439082770 12717326 25 17967819328129691786 12988421 55 18261105266470298470 13726171 33 17488195803326810673 13782708 43 10809332361552548596 14020679 6 18410008883904971528 14190465 44 18268147738022664744 14856354 85 14490465374959102604 15347590 135 18337403712197790987 15927050 60 18334288782160106270 16112460 7 18409164390460915746 17913733 40 18041280967565002011 19438510 23 18343303665173701714 20511986 3 18129093425764668829 21424621 283 18343022181612253024 22122407 14 17845375621511444120 244849 19 17983893087672292966 3383291 50 18191584361896768962 4073 2 18265050409840497344 44426695 248 17242202169015892195 4516262 110 18339920412477256717 484985 159 15503213560623960923 57527573 199 18411144627823868788 5776283 40 17703784872861052440 6009941 240 18337391643233868840 636775 72 17845928645790449384 6691757 9 18041553754382262942 6700243 42 11171016586913377378 7288768 16 18410580582379700739 9981440 41 18130514127499062702 > 625.75 18.16 4.67 2.04 27.96 5.84 -0.91 -23.47 -3.11 -1.96 -3.92 -1.71 0.65 -0.78 > 1350.821 > 345.3 > 2 5 10 $$$$