46264121 -OEChem-04192423573D 53 56 0 0 0 0 0 0 0999 V2000 -5.1832 -2.0284 2.3363 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6613 2.9113 -0.8053 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.5295 3.6582 -0.1648 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3450 -0.4092 -0.8027 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0597 0.8325 -0.9746 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8861 1.3650 -1.7544 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0863 -0.3794 0.7963 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0495 1.7950 1.0599 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6002 0.1285 0.2225 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8978 1.6723 0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8000 1.1924 1.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7959 0.1460 0.8848 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4056 1.1619 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3799 0.1655 1.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0836 -0.3472 1.8423 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0868 2.7082 0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1075 -0.0189 -0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3688 -0.8250 0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6614 -0.5164 -0.4218 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9433 0.2694 -0.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8623 2.5199 0.3319 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6075 0.3769 -0.9245 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0513 -1.5174 0.4682 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3331 -0.7316 0.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4879 -1.2020 -0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7924 1.2793 -0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3872 -1.6248 0.8555 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9543 1.2250 -1.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2963 -2.2698 0.6292 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5739 -1.4336 -1.6205 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1908 -3.5693 0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4686 -2.7332 -2.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2769 -3.8010 -1.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0400 1.5870 -0.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0595 -0.2273 2.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2233 -1.1382 2.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3031 -1.1155 1.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6791 -0.6423 1.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1409 -1.8862 -0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8297 3.0029 0.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7787 2.2970 1.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2971 1.1540 -1.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3500 -2.2474 0.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3713 -0.8277 0.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6922 -2.4079 1.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5296 0.2267 1.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7724 1.3776 -0.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5075 2.2070 -1.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3720 0.8427 -2.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7217 -0.6706 -2.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0411 -4.4125 0.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5356 -2.9154 -3.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1947 -4.8127 -1.6261 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 10 1 0 0 0 0 2 16 1 0 0 0 0 3 16 1 0 0 0 0 3 21 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 17 2 0 0 0 0 6 26 2 0 0 0 0 7 12 1 0 0 0 0 7 17 1 0 0 0 0 7 37 1 0 0 0 0 8 11 1 0 0 0 0 8 16 2 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 46 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 34 1 0 0 0 0 14 15 2 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 17 18 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 22 1 0 0 0 0 19 23 2 0 0 0 0 20 22 2 0 0 0 0 20 24 1 0 0 0 0 20 28 1 0 0 0 0 21 26 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 27 1 0 0 0 0 23 43 1 0 0 0 0 24 27 2 0 0 0 0 24 44 1 0 0 0 0 25 29 1 0 0 0 0 25 30 2 0 0 0 0 27 45 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 31 2 0 0 0 0 30 32 1 0 0 0 0 30 50 1 0 0 0 0 31 33 1 0 0 0 0 31 51 1 0 0 0 0 32 33 2 0 0 0 0 32 52 1 0 0 0 0 33 53 1 0 0 0 0 M END > 46264121 > 1.4 > 1 35 62 80 51 31 87 71 115 121 57 52 112 88 6 82 44 117 118 46 94 30 16 139 66 134 20 95 105 133 107 116 78 60 55 63 70 129 69 110 124 85 102 72 24 77 81 103 41 130 9 10 125 104 83 114 90 13 25 42 48 65 61 56 120 131 50 40 89 47 38 91 58 75 86 84 21 17 43 108 138 97 109 128 3 127 32 22 76 136 96 113 93 45 2 12 119 29 135 8 36 98 33 101 15 54 39 19 64 111 99 23 126 18 28 49 26 67 132 137 59 122 53 106 74 37 92 68 79 100 27 123 11 73 34 7 5 4 14 > 46 1 -0.18 10 0.04 11 0.23 12 0.12 13 -0.15 14 -0.15 15 -0.15 16 0.43 17 0.57 18 0.34 19 0.08 2 -0.08 20 -0.14 21 0.29 22 -0.15 23 -0.15 24 -0.15 25 0.12 26 0.57 27 -0.15 28 0.14 29 0.18 3 -0.29 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.15 35 0.15 36 0.15 37 0.37 4 -0.36 42 0.15 43 0.15 44 0.15 45 0.15 46 0.37 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.57 7 -0.55 8 -0.57 9 -0.55 > 10 > 10 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 acceptor 1 9 donor 5 2 8 10 11 16 rings 6 10 11 12 13 14 15 rings 6 19 20 22 23 24 27 rings 6 25 29 30 31 32 33 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 02C1EF3900000001 > 91.5887 > 50.83 > 10391435 84 18202559575189908486 10462385 53 15626224602673366292 10554248 39 16733277776847611926 10577160 103 18263363745385974960 10577160 183 15430027790894688224 10674148 151 18060135402677239705 11135926 11 16805605845532854715 11273773 118 9943809971566465825 11477941 20 17240478096593648197 11621639 183 14619419375725375827 12082328 90 17894915135138052603 12373685 5 18187359884205080250 12664476 115 12035734210741731407 1361 4 18271525291508374998 13782708 43 18201998854603809722 14040221 310 18409728482400883977 14279260 333 18040716944213064523 15145344 5 13335001761062298356 15183329 4 17168137953298984730 15461852 350 18411425003821766380 15538507 19 18193839468666642303 16989713 51 18201996663880689351 17686467 74 18335420214337695456 20609170 92 18130797716053338398 21133410 32 16154562055007365387 21792965 68 8646502790318130858 21795232 338 18343025497659497337 21867018 265 18413392055666873118 22288116 15 18409730668523387318 335507 130 18335993020702490656 395649 100 18407758144673940414 397830 11 17846202406730738944 4169191 19 9367356907186183936 4339292 15 17846205688048777783 437795 160 18339912776346976122 437795 163 18410855473846942290 44280117 145 18412547630019556469 4625314 4 18341896247699171484 484989 97 18059854008729576248 4918590 53 17203320117953630944 49967989 163 18187372068373515466 5080951 261 18342185427847172745 54039377 194 18334299807999700435 58902169 19 17967537852503900540 5969126 39 18408605885223639064 68570916 9 18408327687819263084 70634741 139 18342740710513732939 999808 66 16415764124112435964 > 656.14 29.41 3.98 1.66 80.47 0.4 -0.2 9.9 7.59 -11.3 0.89 -2.26 0.83 -2.01 > 1384.918 > 368.7 > 2 5 10 $$$$