69155967 -OEChem-04262404423D 46 48 0 0 0 0 0 0 0999 V2000 -0.4573 2.6165 -0.8717 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9042 0.9120 0.8933 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2864 -3.5464 -0.6736 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9038 -4.0294 1.2833 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5319 1.8255 -0.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7823 2.2910 1.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7936 2.1647 -1.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0476 1.6839 1.7232 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0918 1.6124 -0.5744 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2728 2.0249 0.8825 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0302 0.3817 -0.4189 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1610 0.0039 0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7788 -0.5606 -1.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6036 -1.3162 0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3361 -1.8806 -1.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1448 -2.2584 -0.5903 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2007 1.1408 0.4657 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4674 1.3086 -0.8931 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2406 1.2018 1.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1784 -4.3758 0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7741 1.5376 -1.3243 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5474 1.4308 0.9622 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8140 1.5990 -0.3966 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3498 -5.7678 0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8760 3.3862 1.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9369 2.0824 1.7828 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6784 1.8431 -2.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8895 3.2584 -1.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9423 0.5957 1.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1882 2.0667 2.7405 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9374 1.9943 -1.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1604 0.5247 -0.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1587 1.5332 1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4575 3.1053 0.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6983 3.5549 -0.7896 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6738 -0.3260 -1.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5255 -1.6236 0.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9157 -2.6072 -1.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6817 1.2699 -1.6414 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0384 1.0710 2.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9821 1.6690 -2.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3572 1.4782 1.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8313 1.7775 -0.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0082 -6.1707 -0.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0285 -6.4068 0.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4415 -5.7569 0.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 35 1 0 0 0 0 2 12 1 0 0 0 0 2 17 1 0 0 0 0 3 16 1 0 0 0 0 3 20 1 0 0 0 0 4 20 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 13 36 1 0 0 0 0 14 16 2 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 21 1 0 0 0 0 18 39 1 0 0 0 0 19 22 2 0 0 0 0 19 40 1 0 0 0 0 20 24 1 0 0 0 0 21 23 2 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 M END > 69155967 > 0.8 > 3 14 96 16 24 78 44 20 74 30 69 101 9 40 55 11 46 51 83 45 15 97 99 31 72 70 98 76 39 10 81 18 60 102 93 84 89 92 79 32 22 85 13 75 48 5 68 4 7 57 43 23 56 87 100 27 90 104 50 103 66 61 59 25 58 64 88 82 62 38 34 80 6 42 95 91 47 19 73 94 67 49 77 105 28 37 86 36 71 33 52 17 106 21 26 41 65 35 8 63 53 1 2 29 54 12 > 28 1 -0.68 11 -0.14 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 0.08 17 0.08 18 -0.15 19 -0.15 2 -0.17 20 0.66 21 -0.15 22 -0.15 23 -0.15 24 0.06 3 -0.23 35 0.4 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 5 0.42 > 6.2 > 7 1 1 acceptor 1 1 donor 1 2 acceptor 1 4 acceptor 6 11 12 13 14 15 16 rings 6 17 18 19 21 22 23 rings 6 5 6 7 8 9 10 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 041F3C7F00000003 > 80.4613 > 35.526 > 10190108 129 18337971081493380035 10764073 3 16908126539022035842 10794284 68 16889253602198061337 107951 10 18342186569891638238 121448 382 18270667766305075517 12160290 23 18198047282474670070 12532896 13 18342741823073792820 12549972 3 17703507809495580576 12553582 1 17399512815750347722 12788726 201 18053655051833744774 13052359 8 18338231686363720960 13140716 1 18340485560641452458 133893 2 17909260283104524029 13540713 5 17699553750997828685 13681431 1 17547008524764608372 14251757 5 18049443943737211062 14955137 171 17482283612395876174 15309172 13 18411420587715177801 15475509 84 17257387756711417451 16752209 62 18267003132698823620 17980427 23 16620930541482528045 1813 80 17259636262026378862 18785283 64 18191591843639361058 19591789 44 18412266103587614895 20600515 1 17257605390692300969 21120745 212 17545059545957819364 21524375 3 18272368616282690092 21796203 349 17261352131726570523 22224240 67 18342746234722968769 22956985 138 18046074752637612099 23366157 5 17976542706674809693 23419403 2 17195224375320909463 23557571 272 17912354626916734664 23559900 14 17390807569897087693 23598288 3 17898306140883196772 283562 15 18270104847017701615 3091708 16 9554102390090447842 3380486 145 16619245522637659516 3729539 64 17909296610344083454 3759504 43 18410580616591811056 458136 41 18267875990581818169 469060 322 18335986488684980873 58807428 26 18340198601181298472 59755656 520 18413392033997325220 6086070 43 16676127069259720937 6442390 28 18339939180850986331 6669772 16 18341056199240604742 70251023 43 17688303492087207113 81228 2 18125713741014466904 > 470.43 6.95 6 1.42 3.7 13.93 -0.17 -9.28 -0.6 -0.3 -0.87 -0.22 -0.48 -0.41 > 1009.853 > 256.7 > 2 5 10 $$$$