5311203 -OEChem-04162419023D 44 47 0 1 0 0 0 0 0999 V2000 -1.9732 -2.7431 -0.8892 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0142 1.0972 0.5562 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6007 0.2045 0.7133 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9644 -0.1684 -1.3548 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0263 -1.9330 0.0279 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2080 0.9972 -0.5184 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6166 2.0355 -1.3003 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7359 -0.9411 0.7707 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0376 -1.6621 1.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2017 -2.6912 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7693 -3.1209 -0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8817 0.2484 -0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3556 -1.8334 -0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5753 0.7378 -0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0856 -0.5637 -0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9793 0.9017 -0.6314 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3085 2.0813 -1.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4464 -0.7225 0.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4446 1.8393 -0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3663 0.5556 -0.5376 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 0.3809 0.3979 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7902 1.6594 0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4045 0.7909 0.7113 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4090 1.3765 0.8093 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9237 1.4735 1.9588 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1922 -0.6632 1.6818 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8750 -2.2135 2.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -1.0417 1.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6242 -2.2367 -0.8834 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8405 -3.5304 0.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6069 -3.4658 -1.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4482 -3.9071 0.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3100 2.8585 -1.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8685 -1.7155 0.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0926 2.8600 -0.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3873 2.5617 0.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5297 -0.2936 0.8015 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9553 1.1495 -0.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4223 1.0501 1.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4750 1.8997 -0.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0707 2.0335 1.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9857 1.2602 2.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7866 2.5577 1.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3678 1.1381 2.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 20 1 0 0 0 0 2 23 1 0 0 0 0 3 21 1 0 0 0 0 3 24 1 0 0 0 0 4 20 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 6 17 1 0 0 0 0 7 16 1 0 0 0 0 7 17 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 16 2 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 18 1 0 0 0 0 16 20 1 0 0 0 0 17 33 1 0 0 0 0 18 21 2 0 0 0 0 18 34 1 0 0 0 0 19 22 2 0 0 0 0 19 35 1 0 0 0 0 21 22 1 0 0 0 0 22 36 1 0 0 0 0 23 25 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 M END > 5311203 > 0.8 > 1 3 4 2 > 26 1 -0.57 11 0.3 12 -0.33 13 0.54 14 -0.02 15 0.09 16 0.14 17 0.04 18 -0.15 19 -0.15 2 -0.43 20 0.81 21 0.08 22 -0.15 23 0.28 24 0.28 3 -0.36 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.57 5 -0.66 6 0.33 7 -0.57 8 0.48 > 4.6 > 8 1 1 acceptor 1 3 acceptor 1 4 acceptor 3 6 7 17 cation 5 5 8 9 10 11 rings 5 6 7 12 16 17 rings 6 14 15 18 19 21 22 rings 7 5 6 8 12 13 14 15 rings > 25 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 00510AE300000001 > 87.2292 > 40.69 > 10493431 412 18411697698951614699 10967382 1 18335708208541452959 1100329 8 18265616657174060049 11578080 2 17559953401570883090 12422481 6 18116134603035626178 12592029 89 18260558813602325025 12633257 1 17167865300284937153 12644460 14 18188504471097382803 12788726 201 17687756355707686062 12838862 33 18337656577854211637 13140716 1 18117843419645357017 13540713 4 17899125018968206828 13544592 145 18200888309569138110 14178342 30 18336823186467735446 14739800 52 17774431698901248368 14790565 3 18189632694149652749 14863182 85 18188225216297023862 14955137 171 18187091658801277568 15131766 46 15866062314905963758 15196674 1 18263367989018891253 15209294 21 18341607144443675384 15420108 30 18341600534347218414 15536298 74 18339084782806534351 1601671 61 18334298660298933228 16945 1 18335140937692663383 17980427 23 18195238039468119308 1813 80 16732985284962801812 19591789 44 18048330121795628879 20739085 24 18046646524511439573 21033648 29 18129933615835435608 21267235 1 18190473665967892847 21452121 103 18337953389652259930 22182313 1 18042678399588631692 22224240 67 18412256259448739041 22956985 138 17316470705329661762 2334 1 17614570658196279199 23558518 356 17830174966912582766 23559900 14 18190469246382904367 25147074 1 17970632015890483164 2748010 2 17972309612408599013 335352 9 18336273387414031286 34934 24 18409729568922173111 350125 39 18194406588947762047 4072396 5 18040149617608463416 4340502 62 18343863303591234624 465052 167 17022911167625914488 5104073 3 18190749635498072961 58807428 26 18334566958854199658 59554788 170 18265899042962951486 59755656 215 18336838493546523551 7064713 232 18339633538436393952 7364860 26 18338804403188902431 7832392 63 18410578413263103887 9862522 239 18188191135805513036 > 476.07 11.01 2.96 1.17 2.73 2.04 0.15 -6.76 5.48 -0.65 -0.42 -1.2 -0.4 0.05 > 1046.054 > 258.3 > 2 5 10 $$$$