54748510 -OEChem-05112408153D 57 60 0 1 0 0 0 0 0999 V2000 4.4235 3.1039 1.2970 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3584 -1.3655 -2.3216 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8770 2.8042 0.3383 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0428 -2.3628 -2.1325 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8644 -2.8250 0.3409 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3528 1.1133 1.1999 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1807 -2.6942 -0.6050 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7933 -2.4247 -0.5995 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9061 -1.9208 2.9385 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2541 2.5477 -0.8836 N 0 3 0 0 0 0 0 0 0 0 0 0 -5.0123 -1.6946 2.0195 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6786 0.6419 -1.1916 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7987 0.8271 -0.5259 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6517 1.2447 -0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6164 -0.8990 -1.1864 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1234 1.0645 -0.8687 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7990 1.3860 0.5449 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9412 -0.6585 -0.7419 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1827 -1.3856 -1.4155 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2371 -1.5203 0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5834 0.4985 0.4625 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1787 0.7502 0.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1212 -0.8750 0.8371 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0795 -1.3235 -0.4645 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2935 -0.5802 -0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3477 1.1796 2.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7319 3.1584 -2.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6599 3.0048 -0.5904 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3371 1.4572 0.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5761 -1.1482 -0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6472 -1.5461 2.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5966 0.8712 0.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7161 -0.4295 0.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4210 0.9611 -2.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0481 1.2951 -1.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9174 0.9409 0.8041 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6940 2.3384 -0.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8083 0.6851 -1.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6790 2.9350 -0.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4679 1.7865 2.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1184 1.5052 2.7111 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1241 0.1294 2.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4058 -2.3361 -2.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6464 3.0570 -2.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 4.2282 -2.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2224 2.6741 -3.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8357 3.9566 -1.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7576 3.1980 0.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3771 2.2662 -0.9589 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3215 2.9616 -0.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3959 -3.1906 -0.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3056 -3.0724 -0.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5014 1.4098 0.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7062 -0.8718 0.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5903 -1.3735 1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4958 -2.1423 2.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7458 -2.6196 -0.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 15 1 0 0 0 0 2 43 1 0 0 0 0 3 17 1 0 0 0 0 3 50 1 0 0 0 0 4 19 2 0 0 0 0 5 20 1 0 0 0 0 5 51 1 0 0 0 0 6 21 2 0 0 0 0 7 24 1 0 0 0 0 7 52 1 0 0 0 0 8 30 1 0 0 0 0 8 57 1 0 0 0 0 9 31 2 0 0 0 0 10 16 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 39 1 0 0 0 0 11 31 1 0 0 0 0 11 55 1 0 0 0 0 11 56 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 16 38 1 0 0 0 0 17 22 1 0 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 18 24 2 0 0 0 0 20 23 2 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 22 29 2 0 0 0 0 23 31 1 0 0 0 0 24 25 1 0 0 0 0 25 30 2 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 29 32 1 0 0 0 0 30 33 1 0 0 0 0 32 33 2 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 M CHG 1 10 1 M END > 54748510 > 0.8 > 1 2 > 40 1 -0.18 10 -0.96 11 -0.8 13 0.14 15 0.48 16 0.56 17 0.42 18 -0.12 19 0.49 2 -0.68 20 -0.06 21 0.49 22 -0.14 23 0.03 24 0.05 25 0.03 27 0.5 28 0.5 29 0.18 3 -0.68 30 0.08 31 0.62 32 -0.15 33 -0.15 39 0.45 4 -0.57 43 0.4 5 -0.53 50 0.4 51 0.45 52 0.45 53 0.15 54 0.15 55 0.37 56 0.37 57 0.45 6 -0.57 7 -0.53 8 -0.53 9 -0.57 > 2.6 > 17 1 10 cation 1 10 donor 1 11 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 donor 1 8 donor 1 9 acceptor 6 12 13 14 15 18 19 rings 6 12 15 16 20 21 23 rings 6 13 17 18 22 24 25 rings 6 22 25 29 30 32 33 rings > 33 > 5 > 0 > 0 > 0 > 0 > 1 > 132 > 0343655E00000001 > 120.4601 > 86.406 > 10319926 262 18114174186751805730 10675989 125 17111272023876078412 107951 10 18042118757145026097 11370993 144 18413112740404610504 11640471 11 15697448715416106923 11828532 37 17170977013509603763 12128747 34 18115591426742987299 12422481 6 18339933691714243400 12633257 1 18199769070682298651 13135754 10 17676780828896517651 13140716 1 18272651263875013332 13224815 77 18338225063977668820 13402501 40 18339359652503676773 13583140 156 18409729534499261002 14294032 229 13614256849903967043 14790565 3 17981043339108162840 14856354 85 17749117694503580470 15219462 58 17461125937722848553 15484559 13 15684240028628844512 16988056 13 12236502624381302467 17349148 13 15841260515075059004 1813 80 16733269061446143863 20739085 24 18340777035109162656 21033648 29 18271792519545457576 21133410 52 16682608221936733870 21792961 116 18268156362585565958 22122407 14 17632302237779542073 22182313 1 18271253720435351654 23559900 14 18261117322391004189 23569943 247 16556224376930549398 335352 9 18128807565710141444 3380486 145 18267869574522806319 3459 110 18269561709152843995 350125 39 18059564845539710327 3552219 110 17200511012422884455 376196 1 17905306456624139101 4015057 19 18128232563430309692 460360 51 18271821081547246668 469060 322 17908131432660449211 5081480 168 16485038785680510420 508706 21 18259979345257612765 5104073 3 18335130991155158688 5252454 2 17772751812922742536 6009941 240 18115024100539066656 602551 16 17385730209577643978 6287921 2 18044661038387520220 > 624.08 11.07 3.52 2 7.09 1.19 0.52 2.1 3.57 -1.13 -0.45 -2.38 -0.58 3.47 > 1368.722 > 334.4 > 2 5 10 $$$$