731180 -OEChem-05062418083D 42 44 0 0 0 0 0 0 0999 V2000 -2.0858 -0.0804 -0.8191 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2504 -1.2600 -1.1555 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6281 0.0677 0.3097 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4870 -0.7187 -1.1683 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1852 0.8458 0.4491 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3308 0.6785 -0.5048 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3369 -0.2658 -0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5996 0.4875 0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5919 -1.3984 0.4833 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8645 -0.6465 0.8101 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8606 -1.5894 1.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5701 0.6731 0.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0429 1.8928 -1.3294 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5182 -0.4007 -0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3050 0.3573 0.4413 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1449 0.6240 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6916 1.4818 -0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1453 -0.2661 -0.4204 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5302 -2.4190 0.7309 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3740 1.4476 1.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7621 1.2917 1.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2677 0.1548 -0.3358 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5863 -0.9573 -0.7039 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8477 -0.8113 1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0822 -2.4671 1.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8556 2.7529 -0.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1722 1.7610 -1.9798 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8741 2.1279 -2.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3329 0.4889 1.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2129 1.6920 -0.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6127 -0.9028 -1.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3612 2.4923 0.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0203 1.4631 -1.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5666 1.2654 0.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0202 -2.6842 -0.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7954 -2.0371 1.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9477 -3.3456 1.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9227 2.1780 1.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3855 1.8866 1.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8273 1.5456 1.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1805 -0.6257 -1.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0348 -1.8712 -0.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 16 1 0 0 0 0 2 14 1 0 0 0 0 2 23 1 0 0 0 0 3 15 1 0 0 0 0 3 23 1 0 0 0 0 4 22 2 0 0 0 0 5 12 1 0 0 0 0 5 22 1 0 0 0 0 5 40 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 13 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 10 11 2 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 18 2 0 0 0 0 12 20 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 16 29 1 0 0 0 0 16 30 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 31 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 21 2 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 M END > 731180 > 0.8 > 1 54 77 75 45 17 84 61 7 19 38 63 65 71 42 51 8 72 16 55 46 5 80 32 68 66 10 44 2 52 73 78 58 4 59 53 62 48 3 31 49 28 70 39 43 18 50 6 9 47 69 64 23 33 76 56 20 81 37 67 85 34 41 13 83 40 36 57 60 74 21 12 79 26 15 35 24 82 11 30 29 14 25 27 22 > 29 1 -0.36 10 -0.15 11 -0.15 12 0.12 13 0.14 14 0.08 15 0.08 16 0.34 17 0.14 18 -0.15 19 0.14 2 -0.36 20 -0.15 21 -0.15 22 0.57 23 0.56 24 0.15 25 0.15 3 -0.36 31 0.15 38 0.15 39 0.15 4 -0.57 40 0.37 5 -0.55 6 -0.14 7 0.08 8 -0.14 9 -0.14 > 5.6 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 5 2 3 14 15 23 rings 6 12 14 15 18 20 21 rings 6 6 7 8 9 10 11 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 000B282C00000001 > 75.5151 > 40.76 > 10 15 18270388495559152712 10299344 5 16805042912769676122 10319926 262 18334010622939138217 10673678 19 18121227730428914260 10835480 77 18271801371626269312 11045977 3 18341612645974885194 11089746 13 14908179763498785754 11315181 36 18060140951057268777 11524674 6 18130786772033861415 11545043 162 18408885161156034249 11796584 16 18409167723261046506 12236239 1 16225766315577411589 12616971 3 16487256590279505113 13167372 99 16845299310559707840 13402501 40 18412267233106166710 13533116 47 18338511920353859386 13914758 101 16630252411721348081 14341114 176 18412547642930936184 14617045 38 18187367614402290739 14856354 85 16805331015488027915 14933364 13 18408042922538679804 15142383 8 18343017775223785560 15183329 4 18341332201774631634 15348495 7 18270116945412878506 15537594 2 17022615377628298915 15788980 27 18273493498298010292 15799311 1 17022908921479124258 17093844 174 18334010606060040257 17844677 252 18259988197159180148 18927931 339 18040435521292529063 19489759 90 18260265252972739049 20511986 3 14764345986080573871 20567600 75 18413108346674211302 21033648 29 18200578280843059848 21267235 1 17822300128240126171 21279426 13 18337674088193206486 21623969 137 17989212546755308622 21792961 116 18201723904452580772 220451 1 16805319989721013793 22061861 79 18131633378690574836 2297311 6 18186805781593728525 2303208 19 18411989069628115682 23035841 295 17675924291752506658 23081809 10 15769770282085638328 23522609 53 16081949030754886076 23559900 14 18411696612319874128 239999 70 18411419532028201778 2838139 119 17060341804117298145 3004659 81 17894634772910896708 3383291 50 17968944227214637747 34797466 226 18041007262748496316 351380 3 16370441176430675171 3545911 37 18408602543929051661 4015057 19 17845640582037883681 4073 2 18336265742863088426 4325135 7 12396302560158580051 5265222 85 18188503491797632726 5385378 56 18262522464630178347 542803 24 16443345373036818352 5924683 9 18056755653766941287 59755656 215 18410012096271515678 9995097 60 18342176665422804815 > 444.87 19.03 1.77 1.15 7.54 0.39 -0.04 -0.37 -0.54 -2 -0.18 0.57 -0.11 2.56 > 965.766 > 244.3 > 2 5 10 $$$$