21215178 -OEChem-03292408373D 46 49 0 0 0 0 0 0 0999 V2000 -2.7531 1.3044 -0.5986 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6372 -4.1762 -0.0643 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8508 4.5112 -0.0932 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0172 -2.8486 -0.6062 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6647 5.5142 -0.6286 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0720 -2.3972 -1.4477 O 0 5 0 0 0 0 0 0 0 0 0 0 3.5381 -1.6938 -2.8518 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7411 -0.3163 2.6599 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9552 -1.8757 -1.6824 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.2142 0.1008 -0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0901 -0.5081 0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4583 -0.6987 -0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3114 1.4510 -0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5333 -0.7011 1.5542 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6646 -0.0538 -0.4558 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6098 2.0797 -0.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8924 -0.8971 -0.8268 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4719 -2.0975 -0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8548 2.3384 -0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7787 -1.2832 1.7902 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8563 -0.7718 -0.5975 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1379 -1.4793 -0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7242 3.4073 -0.6166 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6602 -2.8200 -0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5810 -1.6723 0.7175 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7654 3.6701 -0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8527 -2.1570 -0.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5478 4.3006 -0.4943 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2097 -1.2439 3.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8626 1.0139 3.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5299 -0.7396 -1.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5541 -2.6416 0.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8347 1.9228 0.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1348 -1.4387 2.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7820 -0.2419 -0.8094 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6809 3.8734 -0.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5452 -2.1225 0.9392 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1282 -1.2489 4.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0438 -2.2702 2.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2315 -0.9527 2.9727 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8694 0.9723 4.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0164 1.6355 2.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7889 1.5077 2.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7267 -4.4622 0.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5349 5.4205 -0.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7380 -2.2223 -0.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 24 1 0 0 0 0 2 44 1 0 0 0 0 3 26 1 0 0 0 0 3 45 1 0 0 0 0 4 27 1 0 0 0 0 4 46 1 0 0 0 0 5 28 2 0 0 0 0 6 9 1 0 0 0 0 7 9 2 0 0 0 0 8 14 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 11 14 2 0 0 0 0 11 17 1 0 0 0 0 12 15 1 0 0 0 0 12 18 2 0 0 0 0 13 16 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 2 0 0 0 0 16 23 2 0 0 0 0 17 22 2 0 0 0 0 17 31 1 0 0 0 0 18 24 1 0 0 0 0 18 32 1 0 0 0 0 19 26 2 0 0 0 0 19 33 1 0 0 0 0 20 25 2 0 0 0 0 20 34 1 0 0 0 0 21 27 1 0 0 0 0 21 35 1 0 0 0 0 22 25 1 0 0 0 0 23 28 1 0 0 0 0 23 36 1 0 0 0 0 24 27 2 0 0 0 0 25 37 1 0 0 0 0 26 28 1 0 0 0 0 29 38 1 0 0 0 0 29 39 1 0 0 0 0 29 40 1 0 0 0 0 30 41 1 0 0 0 0 30 42 1 0 0 0 0 30 43 1 0 0 0 0 M CHG 2 6 -1 9 1 M END > 21215178 > 0.8 > 1 2 > 39 1 -0.16 10 -0.06 11 0.03 12 0.03 14 0.1 15 0.08 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 -0.15 21 -0.15 22 0.13 23 -0.14 24 0.08 25 -0.15 26 0.09 27 0.08 28 0.54 29 0.37 3 -0.53 30 0.37 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.53 44 0.45 45 0.45 46 0.45 5 -0.57 6 -0.52 7 -0.52 8 -0.84 9 0.91 > 3 > 13 1 1 acceptor 1 2 donor 1 3 donor 1 4 donor 1 5 acceptor 1 6 acceptor 1 6 anion 1 7 acceptor 1 8 cation 6 1 10 12 13 15 16 rings 6 11 14 17 20 22 25 rings 6 12 15 18 21 24 27 rings 6 13 16 19 23 26 28 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 28 > 0143B7CA00000001 > 123.3361 > 66.113 > 10165383 225 17552366470866026145 10411042 1 18409440410423504399 1100329 8 18337100182300439485 11488393 25 17688323690769949850 11640471 11 17101444666466716108 12539773 59 17535780428144412612 12553582 1 18408601444597148751 12788726 201 18116441344703941962 13009979 54 17987817296828000771 13140716 1 18337657651806986625 138480 1 15097041346909608237 13965767 371 16456564492649076300 14022347 108 18336527353716171059 14790565 3 18051139090347617781 14955137 171 18263668228771028427 15664445 248 18337099185319478603 16752209 62 18044068208657538415 1813 80 18341613741218413027 19319366 153 17387697089776903505 20028762 73 17116635995567243703 20567600 347 17251170000785032375 20600515 1 18268404898634994569 20905425 154 17973138893495333717 21033650 10 18045803199552196214 21421861 104 17898551332419218377 23419403 2 17560505236307100034 23557571 272 18270950246942053674 23559900 14 18268984457496215295 376196 1 17179944746003392157 38695281 34 17259339397880711759 484985 159 16698946491873433982 59755656 215 17901094532198748229 6138700 20 17902786698212166276 621550 5 17988926651924680962 9981440 41 17327747197409149360 > 566.34 6.57 6 2.23 1.15 8.26 1.86 -8.22 -3.65 -3.07 -1.73 2.58 -1.07 0.97 > 1265.101 > 299.7 > 2 5 10 $$$$