60611996 -OEChem-04192410283D 46 47 0 0 0 0 0 0 0999 V2000 3.0485 1.1557 1.1249 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8606 2.0180 0.2395 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8229 2.4445 0.0284 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4974 0.9000 -1.5640 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3782 0.5527 2.1230 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1279 -1.3736 0.9416 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6531 -0.0698 -0.6909 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4540 -1.5626 1.5257 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5275 -0.9057 0.7071 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2664 -2.3800 -0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7044 -0.3027 1.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6846 0.4798 0.7456 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3672 -1.6808 -0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9811 -3.5425 0.6203 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6811 1.0902 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0499 -0.2582 0.5926 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5209 0.3151 -0.8157 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3640 -1.0703 -0.8541 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5311 0.9371 0.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9237 3.1626 0.8714 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3129 0.0367 -2.3542 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8862 0.0094 -1.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6807 1.0726 -0.9332 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2438 -1.0282 -2.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4635 -1.1260 2.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6459 -2.6339 1.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6245 -2.7430 -0.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9076 -1.9491 -0.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0176 1.0341 1.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2551 -2.7611 -0.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8733 -3.2254 1.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3267 -4.0536 1.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2880 -4.2735 -0.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6086 -1.1719 0.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8846 -0.1490 -0.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9786 -1.7347 -1.4516 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1771 4.2241 0.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8853 3.0556 0.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0559 2.8936 1.9249 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7267 -0.4835 -3.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8917 -0.6536 -1.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0343 0.6692 -2.8821 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6714 1.3339 -1.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6133 -1.9237 -1.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3712 -1.3094 -2.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0214 -0.6777 -2.9816 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 19 1 0 0 0 0 2 19 1 0 0 0 0 2 23 1 0 0 0 0 3 15 1 0 0 0 0 3 20 1 0 0 0 0 4 17 1 0 0 0 0 4 21 1 0 0 0 0 5 11 2 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 19 2 0 0 0 0 7 22 1 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 16 1 0 0 0 0 12 15 1 0 0 0 0 12 29 1 0 0 0 0 13 18 2 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 17 2 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 18 1 0 0 0 0 18 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 M END > 60611996 > 1.4 > 1 64 94 19 73 6 22 44 30 52 91 70 31 46 50 85 36 48 8 55 61 87 20 9 39 34 43 62 82 96 14 76 32 40 65 53 23 47 59 27 5 95 56 33 15 58 63 93 41 29 75 4 2 92 69 10 11 42 81 51 57 21 66 77 17 35 72 13 84 89 86 28 49 25 78 68 12 38 24 80 7 37 26 45 71 16 54 60 74 88 90 67 3 79 83 18 > 27 1 -0.29 10 0.3 11 0.57 12 -0.15 13 -0.15 15 0.08 16 0.29 17 0.08 18 -0.15 19 0.43 2 -0.08 20 0.28 21 0.28 22 0.05 23 -0.11 24 0.18 29 0.15 3 -0.36 30 0.15 36 0.15 4 -0.36 43 0.15 5 -0.57 6 -0.66 7 -0.57 8 0.44 9 -0.14 > 9 > 6 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 5 2 7 19 22 23 rings 6 9 12 13 15 17 18 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 039CDD9C00000001 > 65.1182 > 30.453 > 10429389 16 18199766756106057988 105312 117 18114180882294966634 10591671 39 18113902706005827851 10670039 82 18335983090886217544 12596602 18 14057001619895771549 14251764 75 17907300949348297553 14713325 29 18262253204039369467 14840074 17 17022905631502728285 14931854 50 18339910546816305253 15163728 17 18114469972069124466 15183329 4 18410013213527151250 15238133 3 16588303934625313796 15575132 122 17676762085501658109 16994733 274 16516510129073667989 17780758 139 8862948272990256191 17980427 23 13262403271480120347 1813 80 13470693680356196784 19841028 212 11598845494908362133 19958102 18 18202569488322581102 20567600 247 15985100821112495390 20621476 91 10087632663980119428 21521239 73 17775562052852732630 21637258 2 14476957904534109755 22061861 79 17704078399953318692 221357 26 18060696212597451473 22393880 68 18201998811480154066 23559900 14 18200025273855142280 2838139 119 17676195892710400996 312425 54 10881399829124502804 351380 3 13326858846328732196 392239 28 9295285007065678756 4015057 19 17417542431555099074 4058900 60 17895202069582952674 4098825 35 17417820487474350417 5283173 99 18342745126499898456 5364581 5 11098155391066016542 59682541 52 18201432532953647430 6669772 16 16342554315256730906 > 474.04 16.8 2.91 1.86 14.12 0.41 0.66 -6.53 13.14 -0.91 -0.84 -0.25 0.22 0.91 > 952.464 > 281.7 > 2 5 10 $$$$