56443910 -OEChem-03282408043D 47 50 0 0 0 0 0 0 0999 V2000 1.5870 -2.4910 -1.6269 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2074 2.8455 -2.1657 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0577 3.5057 -0.2762 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.1828 2.1859 0.5961 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2483 0.6861 1.2780 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2914 1.3841 -0.4685 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4367 0.0613 -0.0171 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2096 -0.9948 -0.3589 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1697 -0.7210 0.1647 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3499 -2.0396 -0.5828 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6972 -1.3158 -0.4871 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3904 -0.9786 -0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0463 0.2123 0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0116 -1.0906 -0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3293 1.3214 0.5898 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2835 0.0199 0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3975 1.0384 0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9383 1.2170 0.6902 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8359 -0.0643 0.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8178 0.6054 -0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1726 -1.2778 -0.4863 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3541 -1.2886 -0.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6195 -0.8788 0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0530 0.4418 0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2400 -2.2657 -1.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4197 -1.8211 0.9205 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2867 0.8202 0.6872 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6537 -1.4427 1.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0872 -0.1221 1.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9754 2.4470 -1.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1498 -2.3666 -1.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3169 -2.9012 0.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3701 -1.8144 0.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1974 -1.2718 -1.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5558 -2.0489 -0.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8019 2.2620 0.8446 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3764 2.0887 1.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0942 -0.2268 0.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9283 0.3157 -1.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4985 1.4387 0.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7695 -1.5358 -1.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0149 -2.8437 -1.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0995 -2.8549 1.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6517 1.8420 0.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2756 -2.1756 1.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0447 0.1735 1.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9631 2.1840 -1.5139 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 25 1 0 0 0 0 2 30 1 0 0 0 0 3 30 1 0 0 0 0 4 17 2 0 0 0 0 5 19 2 0 0 0 0 6 24 1 0 0 0 0 6 30 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 17 1 0 0 0 0 8 19 1 0 0 0 0 8 21 1 0 0 0 0 8 41 1 0 0 0 0 9 21 2 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 14 35 1 0 0 0 0 15 18 2 0 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 22 23 1 0 0 0 0 22 25 2 0 0 0 0 23 24 1 0 0 0 0 23 26 2 0 0 0 0 24 27 2 0 0 0 0 25 42 1 0 0 0 0 26 28 1 0 0 0 0 26 43 1 0 0 0 0 27 29 1 0 0 0 0 27 44 1 0 0 0 0 28 29 2 0 0 0 0 28 45 1 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 M END > 56443910 > 1 > 2 13 29 12 37 17 44 30 32 40 48 15 56 21 38 61 62 34 23 55 51 27 11 50 18 41 59 10 52 9 60 24 22 35 33 47 54 4 43 58 46 7 42 39 45 1 8 28 14 25 36 16 20 49 31 5 19 57 6 53 3 26 > 39 1 -0.08 10 0.14 11 0.3 12 -0.14 13 0.12 14 -0.15 15 -0.15 16 0.09 17 0.57 18 -0.15 19 0.54 2 -0.34 20 0.06 21 0.44 22 0.17 23 0.05 24 0.08 25 -0.11 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 0.96 35 0.15 36 0.15 37 0.15 4 -0.57 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.57 6 -0.36 7 -0.48 8 -0.49 9 -0.57 > 7.6 > 8 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 5 1 9 21 22 25 rings 5 7 10 11 12 13 rings 6 12 13 14 15 16 18 rings 6 23 24 26 27 28 29 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 035D440600000002 > 93.8963 > 40.684 > 10 15 18342454828985323403 10162869 55 18410844486603057703 10835480 77 18130785608497792795 10906281 52 17774740683945244723 11135609 127 18340481261500924056 11315181 36 16988840576190687811 11646440 116 15574434306169649655 117089 54 12325339998989816920 11719270 70 18060135418981675094 11724838 91 18341325665562588670 12107698 1 18040711451287274900 125118 31 18409451358426893681 12516196 113 17346314878259196731 13533116 47 17603862248640741722 13782708 43 11458431262743973203 14117953 113 18342744001186539404 15082195 135 18200330844025417774 15119646 104 18409450297248166301 15183329 4 18343591749894409017 15419008 47 16298378054880627700 1577012 14 18336830882780215300 16120349 18 18409163325414716021 16989713 51 16915927660664291231 20157964 124 18410013213226815210 21150785 3 13326565259596871123 21792934 111 17240480287337782869 22149856 69 17632314366793539739 23559900 14 17700983136713061446 3004659 81 18341335518032813010 3044373 193 17240772829617052964 335352 9 18131625674722025493 335507 130 18201437008557632367 34797466 226 14692566624134432218 397830 11 16951422081292139473 4073 2 18409452500999367291 4325135 7 18343300357674265671 44555599 121 18409173194912380865 68570916 9 18335983185465181999 99344 41 18412823560283321203 > 574.14 24.52 2.77 1.24 22.25 1.11 0.31 6.47 -3.96 -2.9 1.32 -2.24 0.15 -2.31 > 1246.872 > 317.1 > 2 5 10 $$$$