11301534 -OEChem-03232312123D 51 54 0 1 0 0 0 0 0999 V2000 5.6473 1.4902 0.1400 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1895 1.8857 -0.3420 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1134 -0.5965 0.4924 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3191 0.6793 0.0855 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7703 -0.6987 -0.3361 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3181 -0.8980 0.0969 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4374 0.1849 -0.5973 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7668 0.5361 -0.4216 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4917 1.7592 -0.6223 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8377 -1.6721 0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9862 1.6122 -0.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1581 -0.9025 -0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7812 -2.2836 -0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3070 0.9442 1.6128 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0407 -0.0120 -0.2713 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6163 -2.4669 0.3174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5265 -1.2797 0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9673 1.0330 -0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8965 -1.4540 0.3816 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3270 0.8436 -0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7914 -0.3984 0.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4223 2.7180 0.7924 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9299 -1.0242 -0.5965 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7867 -0.7612 -1.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2424 -0.7912 1.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5114 0.0260 -1.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8053 0.6426 -1.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6396 1.6916 -1.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8282 2.7607 -0.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8376 -2.6050 -0.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6913 -1.9303 1.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7770 1.9007 0.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4656 2.3428 -0.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7588 -0.9323 0.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7643 -1.3548 -0.8236 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4320 -3.0761 0.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7484 -2.4001 -1.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7144 1.9376 1.8347 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3011 0.9146 2.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9098 0.2189 2.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5310 -2.6468 1.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0679 -3.3606 -0.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5450 1.2734 -0.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6452 2.0131 -0.7749 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2645 -2.4262 0.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4915 3.1945 1.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8531 2.1377 1.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1330 3.4978 0.5051 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9180 -0.2828 -1.4016 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9560 -1.1302 -0.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5894 -1.9940 -0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 43 1 0 0 0 0 2 20 1 0 0 0 0 2 22 1 0 0 0 0 3 21 1 0 0 0 0 3 23 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 25 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 7 26 1 0 0 0 0 8 12 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 16 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 16 17 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 18 44 1 0 0 0 0 19 21 1 0 0 0 0 19 45 1 0 0 0 0 20 21 2 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 M END > 11301534 > 0.6 > 1 3 2 > 17 1 -0.68 15 -0.14 16 0.14 17 -0.14 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 0.08 22 0.28 23 0.28 3 -0.36 43 0.4 44 0.15 45 0.15 7 0.14 8 0.28 > 3.4 > 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 5 4 5 8 10 12 rings 6 15 17 18 19 20 21 rings 6 4 5 6 7 9 11 rings 6 6 7 13 15 16 17 rings > 23 > 5 > 0 > 0 > 0 > 0 > 1 > 1 > 00AC729E00000001 > 98.791 > 40.699 > 10 15 18262230157883201176 10411042 1 17112974063628354691 12011746 2 18334295379039085678 12107183 9 17905044755270183515 12166972 35 18272091620920290384 12236239 1 17917714612662322063 12390115 104 18270134434704590129 12403259 415 18273209815650347272 12403260 363 18410011065758686245 12507560 40 18413387639854995004 12616971 3 13686294699254060987 12788726 201 17846224306885461008 13073987 5 18410012121898680416 13140716 1 18191586358845012779 13402501 40 18409448080960203740 13533116 47 18060422404459227658 14251764 18 18334853918699163466 14341114 176 18335427875883637603 14787075 74 18343017826610444875 14790565 3 18335710442199149788 15042514 8 18119817052309165915 15196674 1 18409449154775880822 15256400 18 18409450271430532476 15788980 27 17489584541355203084 1601671 61 18334579027701829708 17349148 13 18334853939841658183 17844677 252 18413114956681984256 1813 80 16732703844187587156 19591789 44 18263924341459798110 200 152 18272929436523052783 20028762 73 18272365412522866271 21033648 29 18131058346846665208 21236236 1 18410856538919450589 21267235 1 18335993020639375535 21279426 13 18268714909469021278 21421861 104 17823124641591299490 21709351 56 18408881807013481701 23402539 116 18412821413442848983 23559900 14 18340771434297742030 3004659 81 18260269617050057886 335352 9 18337391522658533414 34797466 226 17489595605649938988 350125 39 18410014347229959133 351380 180 18409166640733745047 3545911 37 18411420643907721198 3680242 22 18189333459999650618 4214541 1 18409168792449121781 495365 180 17418084464923089602 5104073 3 18335422326754100465 59755656 215 18408602544224691455 6328613 192 18335147514152977796 633830 44 18270396088132728742 69090 78 18412543244947812943 7495541 125 16630238225186205019 9709674 26 18410301285278833687 > 455.72 12.06 2.5 0.86 2.83 0.16 -0.17 2.24 -0.45 1.04 -0.21 -0.18 0.19 -0.18 > 981.734 > 251.5 > 2 5 10 $$$$