66761469 -OEChem-03292411283D 40 41 0 0 0 0 0 0 0999 V2000 2.4190 4.6050 0.4429 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4012 -2.8347 -0.0948 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5089 0.7270 0.3536 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0005 -2.3236 1.2331 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8027 -1.1464 -0.5149 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5831 -2.3062 -0.4679 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7630 0.2451 -0.3573 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9763 0.6793 0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8836 -0.4897 0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0338 -1.6690 -0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7173 -1.9388 -1.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7391 1.1280 -0.6515 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2033 2.0189 0.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3007 -2.1930 0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7428 -2.5980 0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4146 -1.3387 0.8755 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9590 2.4837 -0.3959 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1808 2.9257 0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9157 -0.4230 -0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9981 1.6244 -0.6337 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6156 2.8240 0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7843 -0.4134 -0.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1245 -0.6218 1.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1000 -2.9109 -1.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2790 -1.4305 -1.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2078 0.7982 -1.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1510 2.3476 0.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4380 -3.2342 1.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4390 -3.1706 -0.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2557 -1.6163 1.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7180 -0.7798 1.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7292 -2.1908 -1.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1673 3.1955 -0.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0859 -0.1079 -0.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6582 -0.9481 -0.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1744 1.9523 -1.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7531 1.1228 -1.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4339 2.5128 0.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8766 3.3307 0.6825 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0035 3.5372 -0.6796 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 10 2 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 14 2 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 32 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 11 14 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 17 2 0 0 0 0 12 26 1 0 0 0 0 13 18 2 0 0 0 0 13 27 1 0 0 0 0 15 16 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 19 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 M END > 66761469 > 1 > 1 119 59 63 37 78 82 114 81 99 74 21 98 8 89 24 96 9 111 71 61 80 13 68 117 35 73 41 44 27 77 91 108 118 120 102 55 50 46 70 34 28 104 97 106 87 14 39 105 64 107 47 113 31 57 109 115 72 83 30 18 56 45 90 92 42 110 52 69 38 93 49 2 25 103 88 6 60 76 95 94 3 53 10 54 85 65 116 51 43 19 75 62 101 84 100 58 20 12 29 11 66 5 26 36 22 23 32 86 67 4 7 17 15 40 112 79 33 48 16 > 23 1 -0.18 10 0.57 11 0.36 12 -0.15 13 -0.15 14 0.57 15 0.3 17 -0.15 18 0.18 19 0.28 2 -0.57 20 0.28 26 0.15 27 0.15 3 -0.56 32 0.37 33 0.15 4 -0.57 5 -0.48 6 -0.73 7 0.12 8 -0.14 9 0.2 > 8.4 > 6 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 5 5 7 8 9 10 rings 6 7 8 12 13 17 18 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 03FAB2FD00000001 > 39.1778 > 30.535 > 11370993 70 18411415146518738153 12422481 6 18265873913500030944 12633257 1 18188477000391462275 12788726 201 17974298625435125794 13402501 40 18189897509617758261 14251764 38 18339357569665720373 14466204 15 18335412426933915858 14790565 3 17903923606331185452 15003188 100 18338508656784849933 15042514 8 17760641474449155458 15081414 286 18270132213947885742 15238133 3 18260832605441913606 1601671 61 18411142467729722638 16087824 20 18122909720092022725 17093844 170 18266455417105606217 20567600 299 18272646865929073257 20621476 13 18411699876832700385 20715895 44 18269272366491833681 21315764 268 18408039624541437935 21421861 104 17750501898350075202 21475661 188 18408882928168646519 21860390 5 18129948862457574959 22749437 52 18340208587317910697 23558518 356 18044093681876403811 5939293 188 18339077094804453454 6328613 192 18261117417534438508 6443956 14 18266463104938940461 9981440 41 17761768872666030138 > 406.47 9.61 5.11 0.87 14.03 3.54 -0.02 5.69 -0.65 -1.38 -0.45 0.13 -0.18 0.91 > 830.922 > 237.8 > 2 5 10 $$$$