67229618 -OEChem-03192403573D 34 36 0 0 0 0 0 0 0999 V2000 0.7348 2.0933 -0.3682 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7470 3.0347 1.4832 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3175 0.9894 -0.4531 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1519 -1.3521 0.1148 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0002 -0.2437 -0.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0783 2.1998 -0.7421 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2433 -1.3822 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0665 1.0674 -0.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7885 -0.2397 -0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3972 -0.3547 -0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2685 -0.2596 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7409 2.7532 0.5063 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8883 -2.6101 0.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0288 -1.5825 -0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2745 -2.7109 0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0115 0.1453 -1.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9194 -0.6818 1.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4054 0.1279 -1.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3132 -0.6992 1.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0562 -0.2945 0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8020 2.0102 -1.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3877 2.9569 -1.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0351 0.4891 -0.5996 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4608 2.0622 0.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2630 3.6855 0.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3067 -3.5003 0.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1098 -1.6557 -0.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7629 -3.6674 0.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5174 0.4714 -2.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3524 -0.9965 2.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9839 0.4420 -1.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8201 -1.0273 2.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1415 -0.3081 0.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2043 3.4046 2.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 12 1 0 0 0 0 2 34 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 4 7 1 0 0 0 0 4 9 2 0 0 0 0 5 7 1 0 0 0 0 5 10 2 0 0 0 0 6 12 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 13 2 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 10 14 1 0 0 0 0 10 23 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 15 1 0 0 0 0 13 26 1 0 0 0 0 14 15 2 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 18 1 0 0 0 0 16 29 1 0 0 0 0 17 19 2 0 0 0 0 17 30 1 0 0 0 0 18 20 2 0 0 0 0 18 31 1 0 0 0 0 19 20 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 M END > 67229618 > 0.6 > 1 4 7 3 2 6 5 > 30 1 -0.57 10 -0.15 11 0.09 12 0.28 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.68 20 -0.15 23 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.48 30 0.15 31 0.15 32 0.15 33 0.15 34 0.4 4 -0.63 5 0.12 6 0.3 7 0.18 8 0.63 9 0.36 > 3 > 7 1 1 acceptor 1 2 acceptor 1 2 donor 1 4 acceptor 6 11 16 17 18 19 20 rings 6 3 4 5 7 8 9 rings 6 5 7 10 13 14 15 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0401D7B200000001 > 60.5292 > 35.551 > 10319926 262 18197474304764409698 10493431 412 18196660592623664897 10616163 171 18408322181359972350 1100329 8 18412549799590451561 12107183 9 17756977918742389538 12236239 1 17748823021451026310 12390115 104 18056773035214563209 12403814 3 17531248297086419013 12553582 1 18336262469729087643 12788726 201 18337400417045023867 13140716 1 18265899244884761331 14178342 30 18339074879070794746 14790565 3 18121502345620251109 15806764 133 17561369482938869808 16752209 62 18335124385131453331 16945 1 18410293618661580735 1741750 31 18198060283298424952 17804303 29 18339922713899030483 18222031 100 18199181987334118519 19591789 44 17547020623819343629 200 152 17603862334334079194 20510252 161 18342174453467025353 21033648 29 17274526673260079650 21041028 32 18266753561414544443 21267235 1 18260835941893387954 2297311 6 18341342170673534078 23184049 29 18337951315225409844 2334 1 17905045103505607191 23402539 116 18412254056542057447 23557571 272 18272656727537553116 23559900 14 18410287056199459300 238078 22 18117287049608213527 25147074 1 18114759199783596932 2748010 2 18049152569267090791 3091708 16 9203934325228690209 312423 11 17968108525056374382 335352 9 18335980943829539223 4214541 1 18336262358497170782 5104073 3 18336829809038281320 573450 72 18260538996939836290 633830 44 13326574103335453468 7097593 13 17753593664727889506 7364860 26 17620759822371451135 77492 1 17676206853894052254 81228 2 18409177601374148987 8863177 126 17390802424680080067 9709674 26 18341614763832144958 > 389.89 8.53 2.99 1.03 8.08 1.28 0.14 -2.68 0.02 -4.49 0.69 0.67 0.31 -0.75 > 852.157 > 209.3 > 2 5 10 $$$$