242332 -OEChem-04252400293D 53 56 0 1 0 0 0 0 0999 V2000 -5.2242 -1.1151 -0.1771 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9118 -0.0335 -0.1464 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1625 -0.4347 -0.3048 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6504 0.7922 0.2247 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0675 0.7233 -0.3544 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6533 -0.4130 0.2000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8130 -0.5653 0.0477 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2746 0.9528 -0.2381 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5795 -1.7757 -0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0450 -1.7606 -0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0393 2.1158 -0.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0641 1.8309 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1713 -0.2845 -0.6268 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4985 2.1533 0.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4779 -1.5452 -0.4767 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4360 1.2065 -0.3358 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7709 1.0581 0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7172 -0.6139 1.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9888 -0.7574 1.5753 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9813 -1.4508 -0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5525 -0.0833 -0.5671 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2062 -0.3263 -1.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 0.7485 1.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9600 0.7344 -1.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1948 1.0111 -1.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5504 -2.0395 1.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0693 -2.5861 -0.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0553 -1.7182 -1.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5315 -2.7038 -0.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4934 2.9555 0.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0049 2.2741 -1.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8911 2.7321 -0.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0080 2.1167 1.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0914 -0.4252 -1.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9514 3.0858 -0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5539 2.1840 1.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3173 -1.5142 -1.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1329 -2.5293 -0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1297 1.3523 0.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8899 1.6840 -1.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 2.0116 -0.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9464 1.0788 1.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3743 -1.6145 2.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7336 -0.5151 2.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1039 0.1066 2.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5113 -1.6976 1.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0365 -0.7987 2.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5740 0.0465 2.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1954 -1.6861 0.8424 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5058 -2.2246 -0.7821 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5427 0.0407 -1.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4465 -0.8671 0.7358 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9308 -0.1257 0.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 52 1 0 0 0 0 2 21 1 0 0 0 0 2 53 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 22 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 18 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 19 1 0 0 0 0 8 14 1 0 0 0 0 8 17 1 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 14 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 16 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 16 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 20 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 21 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 M END > 242332 > 0.6 > 1 > 6 1 -0.68 13 0.28 2 -0.68 21 0.28 52 0.4 53 0.4 > 2.2 > 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 5 5 7 12 13 16 rings 6 3 4 5 7 9 10 rings 6 3 4 6 8 11 14 rings 6 6 8 15 17 20 21 rings > 21 > 8 > 0 > 0 > 0 > 0 > 1 > 1 > 0003B29C00000001 > 74.8787 > 40.687 > 10366900 7 17676483969183487113 10967382 1 18411698794162974452 11132069 177 18341044194500764456 11471102 20 18411980282378053876 12011746 2 18408599258389814381 12236239 1 17967249780684100390 12403259 226 18341324595999784841 12403259 415 18131342012657551617 12788726 201 18195242226539149337 13140716 1 18124601039520837763 13221675 6 18408322206854806954 13224815 77 18186799179706527745 13288520 33 18343303660482874588 13862211 1 18411416207291108382 14790565 3 17476366002308835585 15099037 51 18411417297975197541 15196674 1 18411418384311831461 15309172 13 18271814527184507763 15375358 24 18412544301672966750 15536298 74 18343016722508424648 15788980 27 18409450280373836446 15848702 151 17774731874112629278 1601671 61 18411136900977554540 16752209 62 18339070506593763681 16945 1 18266463302533393941 17349148 13 17704070707318654063 17804303 29 18413389847536984325 18186145 218 17822005393902677101 19591789 44 18338796715081514982 19862831 5 18334013878202646900 200 152 18060136535466741885 20645477 70 18410289250310523732 21029758 11 18343581832630072273 21033648 29 17560785620319796473 21267235 1 18411707598883094910 21279426 13 18266741268505824662 21452121 103 18200581614534286128 221357 26 18412258437482389757 221490 88 18264775534983614306 23402539 116 18342171151032755180 23493267 7 18113620075271127059 23557571 272 18273221876498418756 23559900 14 18272361001332379336 2748010 2 18410005524939917349 3004659 81 18261676961842687318 335352 9 18411699855051844300 34934 24 18410288108334428542 350125 39 18411984646466194817 3545911 37 18411700997460195743 4214541 1 18411699872411002725 4340502 62 16443636704916033689 474 4 17458914854795241444 4921388 177 16298400088273754785 5104073 3 18411136909356181576 542803 24 14201397170635671974 633830 44 17749669692400893956 69090 78 18343017808955828647 7364860 26 18199464535967997160 9709674 26 18336546139750026051 > 420.43 9.77 2.1 0.97 2.3 0.45 0.41 -0.83 -1.3 -0.27 -0.09 -0.13 -0.21 0.21 > 890.168 > 233.3 > 2 5 10 $$$$