70480073 -OEChem-03282412373D 29 29 0 0 0 0 0 0 0999 V2000 -0.6974 -2.3101 0.1543 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5298 0.5848 -0.0522 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6013 -0.1988 -1.0540 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4919 -0.0164 0.8407 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0254 1.6192 -0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1201 -1.0149 0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9446 1.3006 0.7626 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6534 0.6206 -0.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2009 -0.6964 -0.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5105 3.0270 -0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6390 -0.3237 1.7057 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9341 -0.3219 1.3236 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4040 -3.2571 -0.6434 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2965 0.0111 -0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0475 0.9760 -1.3282 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4591 2.0829 1.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4976 0.8569 -1.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7396 -1.4154 -1.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2508 3.2163 0.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6840 3.7360 -0.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9706 3.2309 -1.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3944 -0.5500 2.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7251 -0.5202 2.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9348 -4.2322 -0.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3049 -3.0400 -1.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4492 -3.3516 -0.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0342 1.4205 -1.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3940 1.7229 -1.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1538 0.1018 -1.9776 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 14 2 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 6 9 1 0 0 0 0 7 16 1 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 12 2 0 0 0 0 11 22 1 0 0 0 0 12 14 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 M END > 70480073 > 0.6 > 3 24 17 26 14 20 27 7 18 25 15 12 10 19 6 8 21 22 23 4 5 16 13 2 1 11 9 > 20 1 -0.36 10 0.14 11 -0.18 12 -0.14 13 0.28 14 0.71 15 0.28 16 0.15 17 0.15 18 0.15 2 -0.43 22 0.15 23 0.15 3 -0.57 4 0.03 5 -0.14 6 0.08 7 -0.15 8 -0.15 9 -0.15 > 4 > 3 1 1 acceptor 1 3 acceptor 6 4 5 6 7 8 9 rings > 15 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 043370C900000003 > 53.56 > 15.223 > 11640471 11 17894907417197645156 116883 192 17481399992216881919 12138202 97 18342459235737456334 12173636 292 18339353085250670485 12491281 212 18187651292971231648 12716758 59 18343292661124513506 13024252 1 16588594239284430955 13299463 15 17561084704673014944 14817 1 13245203258551134635 15490181 8 18120083984209575123 15502708 8 18341050825582207223 15534591 1 18041010522238471832 15775835 57 17968095274613053628 16945 1 18340470262078558155 17134986 127 17977383841512494981 17357990 137 18044085757413829616 18534176 82 18201726184120222814 19837323 101 18337400352673196929 20645476 183 18335694984152714027 20645477 56 18412833490632688560 20653085 51 18189345571416833336 20711985 344 18268701878327677131 20871999 31 18273492394739569013 21421566 26 17840322334235138310 21524375 3 18115866304433354681 23557571 272 17983002638040674832 23559900 14 17845076378428999610 23598291 2 17968645022148204610 27216 239 13479413950131210486 298252 57 18335423404886044816 430814 3 17822572698736645985 458136 41 17983025457692567841 53812653 8 18408598141666571257 576247 118 17908704282313495411 7364860 26 17336448758448916675 77492 1 17895459354664749376 81228 2 18198046179027070171 88987 49 18340751707285864488 > 291.09 5.08 2.8 1.31 5.16 1.13 -0.23 -2.88 2.17 -2.88 0.6 0.74 0.01 -0.66 > 601.325 > 168.1 > 2 5 10 $$$$