59263574 -OEChem-04252405093D 48 47 0 1 0 0 0 0 0999 V2000 5.1339 1.4337 0.6323 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9155 2.8525 -1.4270 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7598 -2.2283 -0.0156 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0815 -3.2808 1.5575 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0831 -0.4397 -2.0926 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5068 0.7344 -0.4403 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0338 -0.6556 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3942 -1.4989 -1.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3604 1.6133 -0.9826 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9252 -2.8876 -0.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 1.8493 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8960 -2.8345 0.4327 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9529 1.5302 -0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0614 1.7943 0.8375 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3535 1.4753 0.6677 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2981 -2.1179 0.9418 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0584 -0.2051 -1.0820 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3682 1.7379 1.6652 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4564 0.4618 0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6601 1.4187 1.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7033 -1.5338 -0.7074 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1636 0.7810 0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2674 0.6270 -1.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8967 -1.2004 0.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3456 -0.5516 0.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1190 -1.6150 -1.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5346 -0.9675 -1.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9512 1.1421 -1.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4978 -3.4347 -1.5177 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7790 -3.4740 -0.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5451 2.3398 0.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8613 0.8771 0.9589 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1848 3.4008 -1.7609 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6406 1.0474 -1.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2630 2.2728 1.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6155 1.0009 -0.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5724 -3.1060 1.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0037 -1.4580 1.7604 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1676 -1.6862 0.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8157 0.4655 -1.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0621 2.2157 2.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1638 0.7024 0.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3667 1.6467 2.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9563 -2.2418 -0.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4786 -1.4054 0.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1591 -1.9999 -1.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4893 0.5312 -0.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5384 -0.8354 -2.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 32 1 0 0 0 0 2 9 1 0 0 0 0 2 33 1 0 0 0 0 3 12 1 0 0 0 0 3 16 1 0 0 0 0 4 12 2 0 0 0 0 5 17 1 0 0 0 0 5 48 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 13 2 0 0 0 0 11 31 1 0 0 0 0 13 14 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 18 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 17 40 1 0 0 0 0 18 20 2 0 0 0 0 18 41 1 0 0 0 0 19 22 2 0 0 0 0 19 42 1 0 0 0 0 20 22 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 M END > 59263574 > 1.2 > 1 132 129 109 21 69 71 9 139 85 94 33 138 115 76 30 86 131 91 46 79 25 54 24 58 121 105 48 88 106 80 50 113 22 73 43 23 35 59 55 42 61 104 31 63 99 82 74 137 108 83 44 118 128 98 133 40 107 130 135 70 136 15 38 75 78 102 114 95 67 39 122 47 66 92 89 68 84 4 52 140 116 124 103 126 96 45 12 60 87 123 8 14 134 13 93 29 41 57 81 72 127 49 90 16 110 120 112 37 77 64 11 7 20 65 111 101 36 17 56 28 119 2 10 117 100 97 3 19 26 6 51 18 125 27 32 5 34 62 53 > 30 1 -0.68 10 0.06 11 -0.29 12 0.66 13 -0.15 14 -0.15 15 -0.15 16 0.28 17 0.42 18 -0.15 19 -0.29 2 -0.68 20 -0.15 22 -0.15 3 -0.43 31 0.15 32 0.4 33 0.4 34 0.15 35 0.15 36 0.15 4 -0.57 41 0.15 42 0.15 43 0.15 47 0.15 48 0.4 5 -0.68 6 0.28 9 0.42 > 11 > 7 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 4 acceptor 1 5 acceptor 1 5 donor > 22 > 3 > 0 > 4 > 0 > 0 > 1 > 1 > 03884A5600000001 > 30.0371 > 35.532 > 11135609 187 18338516468698137589 12596602 18 17418096503083736048 13422730 153 18411692175723899295 14251740 57 17846222086096906590 14480069 147 18411143546051792219 15119646 104 18412826855229852777 15537594 2 18131638898435641593 17138139 8 18058721550048898439 17857418 61 18202283593777192561 20028762 73 18200594683882728710 20645477 70 18186814568712077720 21054139 6 18342175591633624876 21315763 178 18272939297531100969 22224240 67 18343016710488939752 23596394 208 17967814886521206709 4098825 35 18261106337057008301 5283384 97 18410573955287159685 5312544 6 18411425011588930460 > 423.4 14.15 3.74 1.49 19.95 2.16 -0.09 0.88 -5.56 -3.97 0.58 0.94 0.01 -2.37 > 814.89 > 256.7 > 2 5 10 $$$$