38521 -OEChem-03282412403D 34 35 0 1 0 0 0 0 0999 V2000 0.3477 0.0106 0.0157 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5665 2.0048 0.2378 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4963 -0.3416 0.3899 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3257 -1.7651 0.4431 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4932 0.0873 -0.8744 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6688 0.5806 0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4344 -0.0022 1.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3879 0.2802 -1.2525 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7203 -1.4925 1.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6759 -1.2099 -1.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4385 -1.7761 -0.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5191 1.0611 0.4505 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1943 2.3043 -0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9026 0.8866 -0.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6974 -0.6280 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8603 0.1457 2.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3776 0.5425 1.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3266 0.8470 -1.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7791 0.6247 -2.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7795 -2.0556 1.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3319 -1.8485 1.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2570 -1.3677 -2.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7333 -1.7567 -1.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4430 -1.3361 -0.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5677 -2.8572 -0.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5518 1.0244 1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 2.4725 -1.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1077 3.2060 0.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8281 0.8149 -1.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5190 1.7544 0.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8655 -2.3962 1.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2647 -2.0057 0.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4243 -0.2352 -1.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1851 0.9529 -1.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 12 1 0 0 0 0 2 6 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 2 0 0 0 0 4 15 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 15 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 10 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 M END > 38521 > 0.6 > 1 55 8 51 57 21 4 15 52 28 36 16 47 56 2 22 39 45 50 31 58 38 3 35 20 6 12 7 33 17 32 29 11 37 18 19 9 46 25 24 14 48 43 49 53 27 44 34 41 54 40 23 42 30 10 5 13 26 > 14 1 -0.56 12 0.28 13 0.28 14 0.25 15 0.55 2 -0.56 3 -0.7 31 0.4 32 0.4 33 0.4 34 0.4 4 -0.85 5 -0.85 6 0.56 > 3.8 > 7 1 1 acceptor 1 2 acceptor 1 4 donor 1 5 donor 4 3 4 5 15 cation 5 1 2 6 12 13 rings 6 6 7 8 9 10 11 rings > 15 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0000967900000001 > 33.5772 > 35.627 > 10498660 4 8070023363818377943 10618630 7 18341331106526211678 11543360 7 16008759034472149891 11715629 250 9007059054535135531 11806522 49 18334014969762533146 12251169 10 13254788023474839565 12346177 29 18058446500675954993 12363563 72 18411985732470168675 12553582 1 18337966592571703475 12707595 3 18411139151603428799 13296908 3 18409448120163496641 13583140 156 14476667560645085715 14252887 29 18272934946512393562 15848700 24 18343294842999398911 17357990 137 11671479189698414482 18186145 218 12468353540268638317 18915474 69 18260275126606985846 20281475 54 18408610266512319537 20361792 2 18412262813616240421 20539784 86 15913319187529553914 20645477 70 18340200895026130975 20671657 53 18408604751547620601 20871998 22 18342457015271084192 20871999 31 18262526879202151420 21501925 9 18343575239886720128 23557571 272 18268701723935662344 251288 83 17346586487374255262 276578 36 9871743594473554260 3060560 45 14490185020726185130 31174 14 17346020213337557000 32948 21 17968366858965572317 49207404 50 10952048996211791341 633830 44 13046215044874578911 7364860 26 18271806890769786776 81228 2 18054510209903512913 81539 233 18192429899360249228 94968 8 18408892857721747066 9882013 296 12463558595993208783 > 282.01 7.46 2.05 1.14 8.7 0.46 0.12 -4.98 0.7 -0.4 -0.14 -0.91 -0.24 0.27 > 573.926 > 161.6 > 2 5 10 $$$$