135735917 -OEChem-09272321133D 45 48 0 0 0 0 0 0 0999 V2000 -6.0663 -0.2671 -2.1247 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7653 -0.8268 -0.2090 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2821 -4.1079 0.2772 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0260 1.3440 0.0342 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8313 -0.0785 0.1011 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3569 -1.1649 0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2357 -1.8902 1.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9023 -2.1057 -1.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8440 -3.2945 1.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5239 -3.5016 -1.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4590 0.0915 0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2655 0.4614 -0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4051 1.5595 -0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 0.6895 -0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9274 2.8605 -0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5892 1.1586 0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1605 1.9859 -0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3011 3.0722 -0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0655 0.9051 0.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7954 0.4854 -0.8657 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7056 1.0889 1.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1655 0.2492 -0.7522 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0756 0.8529 1.5856 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8056 0.4328 0.4735 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7164 -1.2997 2.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1790 -1.9776 1.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1895 -2.2217 -1.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1482 -1.6659 -2.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9355 -3.2444 1.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6317 -3.7839 2.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0771 -4.1400 -1.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5993 -3.4652 -1.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4341 -1.5847 -0.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7052 -5.0353 0.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4732 2.1913 0.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3319 -0.1480 -0.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2652 3.7176 0.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4335 1.7402 -0.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2962 1.7894 0.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2314 2.1459 -0.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6987 4.0826 -0.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2933 0.3422 -1.8199 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1502 1.4128 2.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5740 0.9954 2.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8726 0.2527 0.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 6 1 0 0 0 0 2 12 1 0 0 0 0 2 33 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 34 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 4 35 1 0 0 0 0 5 11 2 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 14 17 1 0 0 0 0 14 36 1 0 0 0 0 15 18 1 0 0 0 0 15 37 1 0 0 0 0 16 19 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 18 2 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 42 1 0 0 0 0 21 23 2 0 0 0 0 21 43 1 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 M END > 135735917 > 0.6 > 1 20 29 52 34 42 10 8 45 19 23 11 22 18 41 21 51 12 46 36 6 7 17 5 31 24 9 16 35 33 13 53 44 3 15 14 48 4 27 50 39 30 26 49 28 40 32 37 25 47 43 2 38 > 33 1 -0.18 10 0.27 11 0.44 12 0.1 13 0.1 14 -0.15 15 -0.15 16 0.39 17 -0.15 18 -0.15 19 -0.14 2 -0.87 20 -0.15 21 -0.15 22 0.18 23 -0.15 24 -0.15 3 -0.9 33 0.4 34 0.36 35 0.4 36 0.15 37 0.15 4 -0.55 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.7 6 0.43 9 0.27 > 3.4 > 10 1 2 cation 1 2 donor 1 3 cation 1 3 donor 1 4 donor 3 4 5 11 cation 6 12 13 14 15 17 18 rings 6 19 20 21 22 23 24 rings 6 2 4 6 11 12 13 rings 6 3 6 7 8 9 10 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > -1 > 08172A6D00000001 > 71.2707 > 50.781 > 10090160 65 18411139151429784265 10411042 1 17762060939227978790 10693767 8 18058735689598767422 11049842 53 15694367776465891533 11421498 54 17703519800168831121 11475781 23 16516233056495912191 11991303 11 17969514890675620662 12107183 9 17479188466369300329 12236239 1 17775006790822419829 12730499 353 18334585645850462707 12788726 201 17274835593278408617 13009979 54 17271170813031858210 13140716 1 18337396036384071416 13540713 4 17767702899242779692 13631057 29 18127405877432327215 13955234 65 18336268933596651594 14528608 73 18272088327018042653 146900 427 18412269432382448425 14790565 3 18339365291458249572 15250474 111 18129931313854634551 15842332 3 17916871201771733665 17134984 74 18195784462761828239 17138139 8 17700670012570382639 17809404 112 17167860842799895543 18681886 176 16630520773815224745 20028762 73 18201717328330487382 20197701 30 18337107994344271144 20567600 254 18186798114792352804 20645477 70 18335696088407474671 21049683 118 18049979363377799992 21054139 6 18201430428498624639 21133410 221 13490484924528626911 21197605 99 18192726741840884083 21421861 104 18197229039649526001 21796203 349 17832735390376848475 23557571 272 16443345321950950509 23558518 356 17469597877375073328 23559900 14 18192143790150242795 23569917 315 18342176708879698806 23845131 108 18188489189166472010 239999 70 18271816670056807662 249057 3 18188783855290729660 3060560 45 18408886244025966948 3178227 256 18335148570524710328 335352 9 18411422839395976988 474 4 18411140259478488760 59755656 215 18187365402478101044 59755656 520 18337669836528641292 6025842 7 18409722942088361311 621550 34 18260268521158326893 6669772 16 18412269441589697998 9841814 1 18118686508772270475 9999458 23 18334861619411936644 > 475.85 12.56 3.91 1.36 15.71 3.89 -0.03 -8.18 -2.23 -6.34 0.26 2.04 0.51 -1.23 > 1022.554 > 259.6 > 2 5 10 $$$$