40437645 -OEChem-04252403583D 51 54 0 1 0 0 0 0 0999 V2000 -9.1304 2.4790 0.5809 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9443 0.0248 1.5695 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.8263 -1.2758 -0.8452 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3401 -0.6449 -1.4978 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4699 -1.2909 0.5901 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6614 0.0304 -0.9941 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8473 -1.5429 0.1463 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6116 -0.4302 0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3457 0.3433 0.6167 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0197 -0.1330 0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9968 0.3044 -0.7367 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1093 -1.0035 0.4783 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4797 -1.0978 -0.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1106 -0.9876 1.4312 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7520 -0.1594 -0.8099 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6592 0.6085 1.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6325 0.8380 0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7502 -1.2742 1.5431 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3915 -0.4461 -0.6982 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9999 0.5398 -1.7019 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8650 -3.0267 0.4823 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8229 -0.3943 -0.5115 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3094 0.8045 -1.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5046 0.9158 -0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5182 1.8120 0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0373 1.1227 0.4785 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1549 -0.8081 -0.5301 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8501 1.3981 0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1685 0.0880 -0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1351 3.2064 0.5638 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0497 -0.9867 1.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7281 -1.2473 2.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1194 0.2784 -1.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9072 0.6357 2.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7537 -1.6708 1.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3736 -1.7141 2.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2101 -0.2057 -1.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7583 0.5166 -2.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1880 -3.2800 1.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8758 -3.3429 0.7625 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5771 -3.6241 -0.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0707 0.9858 -2.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4661 1.2378 -0.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7529 0.7495 -0.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2756 0.6316 1.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1829 2.2012 0.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4082 -1.8276 -0.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2014 -0.2502 -0.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0505 3.3569 0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4555 3.4294 1.5868 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5846 3.9289 -0.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 7 1 0 0 0 0 3 22 1 0 0 0 0 4 13 2 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 35 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 13 1 0 0 0 0 7 21 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 11 2 0 0 0 0 9 16 1 0 0 0 0 11 20 1 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 14 18 1 0 0 0 0 14 32 1 0 0 0 0 15 19 2 0 0 0 0 15 33 1 0 0 0 0 16 17 2 0 0 0 0 16 34 1 0 0 0 0 17 23 1 0 0 0 0 17 26 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 23 2 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 24 2 0 0 0 0 22 27 1 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 25 28 2 0 0 0 0 25 30 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 29 2 0 0 0 0 27 47 1 0 0 0 0 28 29 1 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 M END > 40437645 > 0.8 > 1 155 84 141 134 82 122 48 140 172 144 116 5 147 129 138 151 146 24 117 60 170 59 63 56 100 30 148 77 126 136 88 12 104 169 154 119 97 45 89 149 107 14 4 143 167 142 110 46 118 37 120 108 72 109 106 132 42 94 92 69 83 29 103 47 76 99 130 105 81 64 52 87 78 44 124 28 128 150 85 123 135 50 96 31 158 11 131 165 23 68 2 164 91 58 74 121 125 55 80 49 54 171 9 53 98 40 43 152 16 113 66 86 115 32 8 51 57 90 112 127 137 67 26 79 111 20 133 166 160 157 71 153 3 25 93 62 145 6 10 114 139 161 27 33 95 41 7 168 159 156 162 13 18 73 101 38 15 19 163 65 39 17 70 102 36 34 75 21 61 22 35 > 40 1 -0.18 10 0.33 11 0.23 12 0.12 13 0.57 14 -0.15 15 -0.15 16 -0.15 17 -0.14 18 -0.15 19 -0.15 2 -0.08 20 -0.15 22 0.08 23 -0.15 24 -0.15 25 -0.14 26 0.14 27 -0.15 28 0.18 29 -0.15 3 -0.36 30 0.14 32 0.15 33 0.15 34 0.15 35 0.37 36 0.15 37 0.15 38 0.15 4 -0.57 42 0.15 43 0.15 47 0.15 48 0.15 5 -0.55 6 -0.57 7 0.34 8 0.05 9 0.04 > 6 > 8 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 5 2 6 9 10 11 rings 6 22 24 25 27 28 29 rings 6 8 12 14 15 18 19 rings 6 9 11 16 17 20 23 rings > 30 > 1 > 0 > 0 > 0 > 0 > 1 > 4 > 0269078D00000001 > 91.394 > 40.678 > 10 15 15357696392132483150 10076449 9 14692572113123709585 10190206 1 17417819405084362697 10299344 5 17603863429613932798 10369192 42 18201434758389966853 10391435 84 15051722127961314678 10533779 47 15502365696374356640 106641 1 12396300370432231654 10951579 204 18198362675104374540 10952577 141 15193899831279693769 11181472 205 18343024346518181664 11315181 36 18040433318074675883 11411753 29 18056196010922312763 11411753 3 16198719515357364427 11456790 92 16081077191840040652 12082328 90 18412543236632380271 12089408 11 18187079577142585446 12539765 74 18261401066044611014 12838863 1 11170497751096943993 13383665 225 18263382338810947028 13530399 1 18114468946105379924 13726171 33 18124599674909168305 13974486 7 12036890945079928673 14251764 18 17894346696084239743 14294032 229 18189052014829884492 14428016 248 17967818271351328708 14849402 71 17604153717589553797 150020 25 17346598573380668904 15198563 99 16917082027239916296 15247644 1 8862944983014633361 15328684 2 18115292389697719329 15347590 135 15936408905990992905 15461852 350 17846213401984380911 15510794 2 18060140964237985742 155225 1 18410011014720660677 15604295 49 18201713016141708928 15690457 1 10447929464606643388 15706992 2 18113910350583228641 1577012 14 18409161083473474907 16728433 281 18200033911340868969 1754908 1 12685090393264636644 1818759 1 11527950075136758141 18608769 82 11386369248725982697 21095123 293 18187367610387171253 21362267 313 18411694367528655970 21756936 100 18410291416161301759 21792961 116 16988850462440602746 22224240 67 16008748017527588771 23522609 53 17604166894733464132 23576562 1 16629662077125434577 24204213 310 18114186306501884180 24771293 8 18186238416577334223 249057 3 16702017621544456132 306946 40 17274810377699532592 3092352 35 18114177553547684650 3178227 256 15574436522673311612 3711267 37 17822014207091881420 3991529 128 18409175390310569329 4073 2 18259989275386343675 44280117 145 18196370540038335654 44555599 121 18040722497516055372 44802255 64 17489867134067948911 4516262 110 18261948528603918935 5385378 56 17748821883026626954 5758199 1 17967249797405228859 5911458 16 18186807971636958277 59567204 34 18342457028784084465 59682541 35 14345796054112516245 5969126 39 14045748097248102851 6081469 158 16917072153473481228 6201320 215 18200026231527581489 636775 72 18413107260406837441 6673363 416 17917990561208925137 6691757 9 18333734646280929667 9953998 17 12685089281453402719 9962374 69 11095877173282812258 9980921 7 18261669274505765029 > 601.4 34.07 2.21 1.31 11.8 0.47 0 22.74 -1.14 -6.39 0.55 1.95 -0.08 -1.48 > 1293.171 > 334.7 > 2 5 10 $$$$