10635 -OEChem-04262410083D 51 54 0 1 0 0 0 0 0999 V2000 -5.1851 -1.1437 -0.0115 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -0.3026 0.3641 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6336 0.8071 0.1696 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1759 -0.4294 -0.3329 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0645 0.7062 -0.3711 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7887 -0.5734 0.0902 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6811 -0.3879 0.1276 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2990 0.9793 -0.3067 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5502 -1.7671 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0231 -1.7809 -0.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0364 2.1138 -0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0626 1.8156 -0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1655 -0.3289 -0.5571 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4899 2.1892 0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4352 1.1679 -0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4789 -1.5378 -0.5668 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9342 -0.7150 1.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7912 -0.5847 1.6633 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7667 1.1239 0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9101 -1.1973 -0.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5414 -0.1544 -0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6634 0.8074 1.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1911 -0.3567 -1.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9848 0.6816 -1.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2794 1.0093 -1.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5083 -1.9841 1.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0386 -2.5979 -0.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0542 -1.7741 -1.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -2.7183 -0.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5050 2.9737 0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0076 2.2064 -1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9140 2.6977 -0.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9822 2.1371 0.9948 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1278 -0.5190 -1.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9349 3.1115 -0.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5313 2.2693 1.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1102 1.3402 0.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9133 1.6119 -1.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9614 -1.8644 -1.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4993 -2.4215 0.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9708 -0.7168 2.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5256 0.0933 2.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4310 -1.6579 1.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8308 -0.5756 2.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2610 0.1909 2.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3830 -1.5503 1.9776 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8408 1.3840 1.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2469 1.9192 -0.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9252 -0.8075 -2.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5254 -2.1036 -0.9745 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3936 -0.8295 0.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 51 1 0 0 0 0 2 21 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 22 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 24 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 7 18 1 0 0 0 0 8 14 1 0 0 0 0 8 19 1 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 14 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 15 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 20 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 21 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 M END > 10635 > 0.6 > 1 > 7 1 -0.68 13 0.28 19 0.06 2 -0.57 20 0.06 21 0.45 51 0.4 > 2 > 7 1 1 acceptor 1 1 donor 1 2 acceptor 5 5 6 12 13 15 rings 6 3 4 5 6 9 10 rings 6 3 4 7 8 11 14 rings 6 7 8 16 19 20 21 rings > 21 > 7 > 0 > 0 > 0 > 0 > 1 > 3 > 0000298B00000001 > 78.3988 > 35.616 > 10366900 7 17603302669966965849 10498660 4 18335698287198784117 10967382 1 18411699885095230166 11132069 177 18413386544865064360 11578080 2 16699758231975446539 12011746 2 18335697230831813389 12236239 1 17749105574232289682 12403259 226 18341045341531702733 12788726 201 18194396702113233313 13140716 1 18196094566913912378 13221675 6 18408041831379187506 13224815 77 18409446977164145203 13675066 3 18335704987358211328 13862211 1 18410569591558520254 14115302 16 17531254984376528014 14790565 3 17404025825319202641 15099037 51 18410572877408669621 15196674 1 18411138038932833021 15309172 13 18343309171232091115 15375358 24 18341894073944468854 15536298 74 18342737437896437228 15788980 27 18408042905490296102 15848702 151 17917721162334441958 1601671 61 18410292467388916204 16752209 62 18337947905216523089 16945 1 18267030641953960829 17349148 13 18131345323697392087 17802600 8 18410854386560573621 17804303 29 18411138047728573853 18186145 218 18186514389421356981 19141452 34 18201720682151319191 19591789 44 18338797814619516558 19862831 5 18333734602191169572 200 152 17989204841245972769 20028762 73 18130222787278450935 20510252 161 18272089370784513185 20645477 70 18337669818710572316 21029758 11 18343862203884603337 21033648 29 17703774904204450401 21267235 1 18410863169721318622 21279426 13 18194683665856869623 21421861 104 17825099321213882274 21452121 103 18271794783626277288 221490 88 18264495159507981882 23402539 116 18412537700545492846 23493267 7 18041000622222569979 23557571 272 18272377438751982692 23559900 14 18272926159199742640 2748010 2 18409726248907341013 3004659 81 18260833670794048862 335352 9 18410854339273872180 34934 24 18410288095375790590 350125 39 18411704292444325897 4214541 1 18411699872442683685 474 4 17386574703396207204 4921388 177 15936703643736478297 5104073 3 18411138051886313928 542803 24 14345794933242044782 633830 44 17749107837643001612 69090 78 18343863333387051927 7364860 26 18199185264309554744 9709674 26 18337955709235383983 > 420.43 9.61 2.08 1 1.49 0.52 0.36 -1.03 -0.5 -0.32 -0.19 0.01 -0.25 0.4 > 895.147 > 231.7 > 2 5 10 $$$$