44564345 -OEChem-04262410193D 39 41 0 0 0 0 0 0 0999 V2000 -0.4038 -2.5750 -0.4150 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5557 2.1966 0.6612 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5309 -0.8886 -0.2964 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7099 3.3420 -1.2161 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1550 2.0554 0.5252 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0373 -0.2776 0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3583 -1.3204 -0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5862 0.9210 0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9197 -0.0767 0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8966 -1.4797 -0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4130 -0.4352 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0611 1.1015 0.4148 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1874 -2.4321 -0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3112 0.0588 0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0586 -0.2651 -1.2648 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1514 -0.7573 1.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5731 -2.2942 -0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1342 -1.0503 0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4423 -0.4172 -1.3508 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5352 -0.9094 1.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1807 -0.7395 -0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0432 3.1900 -0.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0003 4.2713 0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2239 -1.2183 0.9066 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7743 -3.4131 -0.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7732 1.0182 0.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0457 1.9371 1.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4969 -0.0142 -2.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6616 -0.8935 2.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2146 -3.1573 -0.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2131 -0.9438 0.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9397 -0.2836 -2.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0470 -1.1601 1.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9715 4.0997 -0.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1213 4.2766 1.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6121 5.2456 -0.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1308 -0.4242 1.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9133 -2.1940 1.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2868 -1.2980 0.6558 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 12 2 0 0 0 0 3 21 1 0 0 0 0 3 24 1 0 0 0 0 4 22 2 0 0 0 0 5 8 1 0 0 0 0 5 22 1 0 0 0 0 5 27 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 13 2 0 0 0 0 8 12 1 0 0 0 0 9 12 1 0 0 0 0 9 14 2 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 13 17 1 0 0 0 0 13 25 1 0 0 0 0 14 18 1 0 0 0 0 14 26 1 0 0 0 0 15 19 1 0 0 0 0 15 28 1 0 0 0 0 16 20 2 0 0 0 0 16 29 1 0 0 0 0 17 18 2 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 21 2 0 0 0 0 19 32 1 0 0 0 0 20 21 1 0 0 0 0 20 33 1 0 0 0 0 22 23 1 0 0 0 0 23 34 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 M END > 44564345 > 0.8 > 1 2 > 33 1 -0.57 10 0.47 11 0.03 12 0.47 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.08 22 0.57 23 0.06 24 0.28 25 0.15 26 0.15 27 0.37 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.57 5 -0.54 6 -0.01 7 0.09 8 0.12 9 0.09 > 4 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 6 11 15 16 19 20 21 rings 6 6 7 8 9 10 12 rings 6 7 9 13 14 17 18 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 02A7FF7900000001 > 95.0797 > 40.621 > 10050765 1 18122907796990867091 10319926 262 18126549147610887706 10411042 1 18410855507673807251 1100329 8 18341058454146141505 11045515 52 18113335301643910773 11578080 2 17678149746263744412 11680986 33 18120378919560803601 11963148 33 17116346824221161519 12166972 35 17749110010912304094 12236239 1 18040155102387383674 12403259 226 18199750250409419922 12422481 6 17982983903757781936 12553582 1 18408595972703260315 12788726 201 18115301168573513362 13140716 1 18268720579232215803 133893 2 18049185524377528049 13540713 5 17984429800635164883 13583140 156 17770749388069871042 13782708 43 17560808672042939606 138480 1 15023868839401899621 13862211 1 18341048601296102279 14142880 1 18057610863085393729 14347332 77 18265052423679798342 14790565 3 17763753087707730177 14910302 57 18056773039788962926 14955137 171 18122941730988954833 15042514 8 18339080363459169050 15927050 60 17547576336779576286 1601671 61 18340211782952920481 16945 1 18341899571972054059 17349148 13 17603588500336225578 17357779 13 18201423779968365077 17492 89 17978789335649310899 1813 80 18341057388271052287 200 152 17530684294834140362 20028762 73 17916024758281949815 20600515 1 18202294610004011140 21029758 27 18408045125961981985 21033648 29 17346587561121601571 21267235 1 18410864269148849194 22182313 1 18191844890523367445 2297311 6 18342184332572482990 23366157 5 17972880542569771349 23402539 116 18342171163496086150 23557571 272 18201443528291178340 23559900 14 18267858553146095169 3178227 256 18337409209724320155 335352 9 18411981365290035391 4409770 3 18044644309484504173 5104073 3 18127141990415324491 6442390 28 17407417835569879505 7164475 11 18262520274070126646 7364860 26 18053950824899229161 7471813 234 18259705618633999924 7495541 125 18042415797347423059 81228 2 18198362687619068721 8863177 126 17753625830112918659 9709674 26 18049160270280920867 > 465.45 10.1 3.71 0.99 6.31 5.08 -0.11 -8.13 1.13 -0.99 -0.32 0.82 0.01 -0.57 > 1027.5 > 248.7 > 2 5 10 $$$$