386921 -OEChem-06191306543D 52 54 0 1 0 0 0 0 0999 V2000 2.3654 -2.3321 0.2417 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1707 -1.2090 0.0863 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1264 2.3581 -0.1490 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6092 1.5692 -0.0785 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5113 4.5542 -0.3203 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2192 -0.7440 -0.1007 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6756 -1.9483 0.6726 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7972 0.0384 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2348 0.4028 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4585 -1.3108 0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5811 0.6329 -0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7710 0.9951 -0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8935 -0.7294 0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4866 -1.0733 -1.5689 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6058 1.6853 -0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1162 -1.6918 0.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7020 -1.7591 2.1919 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0615 1.3182 -0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5385 -2.1070 -0.9576 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2221 2.9656 -0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5862 1.2954 1.3409 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1894 3.3749 -0.2301 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9923 -2.5398 -0.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3512 -1.4073 -2.2971 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0452 0.8695 1.4265 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2146 -3.2077 0.5935 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1564 -0.4155 0.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3210 -2.8095 0.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5770 -1.3883 -2.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8779 -0.1965 -2.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2251 -1.8766 -1.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1252 -2.7469 0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0668 -0.9289 2.5166 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3210 -2.6572 2.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7204 -1.5711 2.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3511 0.4491 -0.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6133 2.1163 -0.6079 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9177 -3.0102 -0.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9532 3.7660 -0.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9943 0.6094 1.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4864 2.2895 1.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2871 -3.2318 -1.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6558 -1.6696 -0.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6086 -2.0934 -3.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3188 -1.0879 -2.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9880 -0.5272 -2.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1828 -0.1438 1.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6843 1.5473 0.8518 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3837 0.8833 2.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2556 -3.5336 0.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5727 -4.0872 0.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0051 -2.5212 1.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 2 13 1 0 0 0 0 2 19 1 0 0 0 0 3 12 1 0 0 0 0 3 22 1 0 0 0 0 4 9 2 0 0 0 0 5 22 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 6 27 1 0 0 0 0 7 17 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 10 16 2 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 15 1 0 0 0 0 13 16 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 18 1 0 0 0 0 15 20 2 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 21 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 19 38 1 0 0 0 0 20 22 1 0 0 0 0 20 39 1 0 0 0 0 21 25 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 23 26 1 0 0 0 0 23 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 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 M END > 386921 > 0.8 > 1 21 7 13 19 14 11 8 2 18 20 16 9 17 4 10 12 15 6 5 3 > 21 1 -0.36 10 0.08 11 0.03 12 0.08 13 0.08 15 -0.17 16 -0.15 18 0.14 19 0.28 2 -0.36 20 -0.14 22 0.71 3 -0.23 32 0.15 39 0.15 4 -0.57 5 -0.57 6 0.06 7 0.28 8 0.09 9 0.42 > 5.6 > 9 1 1 acceptor 1 2 acceptor 1 25 hydrophobe 1 26 hydrophobe 1 4 acceptor 1 5 acceptor 6 1 6 7 8 9 10 rings 6 3 11 12 15 20 22 rings 6 8 10 11 12 13 16 rings > 26 > 2 > 1 > 0 > 0 > 0 > 1 > 2 > 0005E76900000001 > 87.5098 > 45.725 > 10369192 42 16914225638175682008 10411042 1 18410008875088598902 10967382 1 18409731733707321248 1100329 8 18411426124565864801 11135609 187 17830170564730276349 11578080 2 17417234554802587737 12160290 23 17985251993838503254 12422481 6 18058754458642650187 12553582 1 18410290268323170348 12788726 201 18117285752807535456 13140716 1 18411973642258342258 13224815 77 18412254039277687898 13583140 156 17169546298955416217 13692114 37 17761192333806284057 138480 1 15240597991552658253 14787075 74 17895494551979801433 14790565 3 17975430318677967612 14955137 171 18266203706420808625 15042514 8 18338796689438305195 16087824 20 18266457608430763253 16945 1 18195237811581001284 1813 80 18201165458749345438 19591789 44 18410299115834448242 20261772 1 18340493261665332011 20691752 17 17967527995690865336 21033648 29 17408210614066195664 22112679 90 18339062822728472690 2334 1 18410568530912315308 23419403 2 17266321086237532169 23598288 3 18044093449710643657 25147074 1 18409449202432003642 2748010 2 18339913896584509316 3091708 16 9712830100552414352 34934 24 18409448059628058457 352729 6 17185589122908991568 5104073 3 18341608235349733330 6438718 38 17988918959997112599 7064713 232 17916308247412542993 7471813 234 17985811864865090583 9981440 41 17255943590694582905 > 505.72 8.65 4.3 1.37 0.49 2.94 -0.02 -5.08 1.64 -2.22 -0.34 -0.11 -0.76 -1.45 > 1078.684 > 280.8 > 2 5 10 $$$$