67595749 -OEChem-05072405083D 81 84 0 1 0 0 0 0 0999 V2000 2.9995 0.4149 -2.6671 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6102 -1.0265 -0.4866 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1186 1.8689 -0.1283 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6474 3.0933 -0.1203 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3145 -1.2920 -1.1294 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.2345 1.5588 -0.5254 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7164 0.1498 -0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0868 -1.1656 -0.2985 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8865 0.6095 -0.6125 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2165 1.1691 0.8045 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1148 2.2363 0.7394 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2559 2.6954 -0.4769 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4629 -1.1259 -0.3482 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6245 -2.3546 0.5399 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5193 2.2506 0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9174 1.2866 1.6327 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9353 3.4198 1.4642 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7441 -0.0689 -1.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1100 2.4647 2.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1965 3.5134 2.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1107 -0.2676 -1.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2088 -1.9504 0.4941 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0591 -2.1447 1.8485 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6733 -3.6336 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2153 -2.0819 -1.9378 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5044 -0.2339 -1.2829 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6024 -1.9166 0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2502 -1.0584 -0.4404 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5426 -3.2137 2.6028 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1567 -4.7028 0.7397 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1758 2.6906 -1.4248 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7004 3.0323 0.8948 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5914 -4.4929 2.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6753 -1.7051 -1.7168 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1264 -1.9172 -0.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2182 0.2106 -0.8553 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5826 0.3015 -0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2594 1.8916 0.4671 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8284 1.4948 -1.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3522 -1.4343 -1.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3627 2.6487 -1.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0219 3.7398 -0.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3188 2.3541 1.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7382 1.1882 0.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6384 0.4874 1.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6393 4.2430 1.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9789 2.5584 3.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3642 4.4182 2.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5435 0.3701 -1.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7618 -2.6237 1.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0247 -1.1651 2.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3382 -3.8112 -1.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1204 -1.6269 -0.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9548 -1.9475 -2.9929 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0458 -3.1325 -1.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9677 0.4269 -2.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1790 -2.5579 1.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8789 -3.0510 3.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1949 -5.6986 0.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0136 3.3378 -1.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5357 1.6555 -1.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4308 2.7975 -2.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0834 2.0142 1.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5384 3.6828 0.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3286 3.3948 1.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9674 -5.3254 2.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8347 -0.6558 -1.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3037 -2.3099 -2.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5796 -1.2701 0.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9767 -2.9568 0.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1917 -1.6846 -0.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6181 1.0676 -0.5201 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3037 0.2322 -1.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1994 -0.5719 -0.4411 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4127 0.2323 0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8120 2.0052 1.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0417 1.1259 0.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7312 2.8510 0.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0697 1.3377 -2.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3150 2.4461 -2.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5784 0.6997 -1.9461 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 28 1 0 0 0 0 2 36 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 15 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 18 1 0 0 0 0 5 25 1 0 0 0 0 5 53 1 0 0 0 0 6 37 1 0 0 0 0 6 38 1 0 0 0 0 6 39 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 40 1 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 10 16 2 0 0 0 0 11 17 2 0 0 0 0 12 15 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 21 2 0 0 0 0 13 22 1 0 0 0 0 14 23 2 0 0 0 0 14 24 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 19 1 0 0 0 0 16 45 1 0 0 0 0 17 20 1 0 0 0 0 17 46 1 0 0 0 0 19 20 2 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 21 26 1 0 0 0 0 21 49 1 0 0 0 0 22 27 2 0 0 0 0 22 50 1 0 0 0 0 23 29 1 0 0 0 0 23 51 1 0 0 0 0 24 30 2 0 0 0 0 24 52 1 0 0 0 0 25 34 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 28 2 0 0 0 0 26 56 1 0 0 0 0 27 28 1 0 0 0 0 27 57 1 0 0 0 0 29 33 2 0 0 0 0 29 58 1 0 0 0 0 30 33 1 0 0 0 0 30 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 33 66 1 0 0 0 0 34 35 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 35 69 1 0 0 0 0 35 70 1 0 0 0 0 35 71 1 0 0 0 0 36 37 1 0 0 0 0 36 72 1 0 0 0 0 36 73 1 0 0 0 0 37 74 1 0 0 0 0 37 75 1 0 0 0 0 38 76 1 0 0 0 0 38 77 1 0 0 0 0 38 78 1 0 0 0 0 39 79 1 0 0 0 0 39 80 1 0 0 0 0 39 81 1 0 0 0 0 M END > 67595749 > 1.2 > 2 111 15 108 64 32 99 17 80 6 20 92 140 25 107 13 21 121 50 101 41 65 127 91 9 18 113 132 141 144 133 103 106 69 142 43 123 89 68 31 94 75 16 124 33 102 130 42 143 35 27 63 56 70 110 60 10 26 145 139 58 125 62 112 49 131 87 72 104 100 23 128 86 1 51 4 83 77 38 11 105 116 122 138 74 96 90 5 34 57 73 39 3 14 53 30 84 119 46 22 118 40 47 109 61 71 117 36 67 12 37 7 28 134 59 76 95 55 66 8 85 29 82 114 88 24 135 137 129 97 45 81 19 48 98 78 52 93 44 126 79 120 54 115 136 > 50 1 -0.57 11 -0.15 12 0.26 13 -0.14 14 -0.14 15 0.27 16 -0.15 17 -0.15 18 0.71 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.3 26 -0.15 27 -0.15 28 0.08 29 -0.15 3 0.05 30 -0.15 31 0.27 32 0.27 33 -0.15 36 0.28 37 0.27 38 0.27 39 0.27 4 -0.81 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 51 0.15 52 0.15 53 0.37 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.81 66 0.15 7 -0.18 8 0.47 9 -0.24 > 14 > 11 1 1 acceptor 1 2 acceptor 1 3 cation 1 35 hydrophobe 1 4 cation 1 5 donor 1 6 cation 5 3 7 9 10 11 rings 6 10 11 16 17 19 20 rings 6 13 21 22 26 27 28 rings 6 14 23 24 29 30 33 rings > 39 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 04076DE500000002 > 110.7874 > 55.913 > 10165383 225 18261949773542989605 10675989 125 18410856568477955872 10721379 63 18115304462840153339 10906281 52 17912386486994640552 11135609 187 18340770463440109968 12293681 160 18200317739658243416 12788726 201 18200883975921035632 13140716 1 18126875753613191120 13878862 14 18118937271687639229 140371 6 18124894592711157696 14400156 260 18200603492939547145 14725015 67 18337667526247900126 15324884 4 16032955226692822114 15351339 4 18343019982288681520 21033648 29 18041004002509823982 3633792 109 18408045113346287548 376196 1 17412727781453354729 4058900 60 18334579087746664265 513532 50 17631997728998165211 5265222 85 17467645123539184396 57527295 17 18126559244229641838 57527452 28 17604132767530069562 6086070 43 18272649048700965443 6669772 16 18336823212728766774 > 770.94 18.13 5.55 2.19 40.93 2.34 0.45 -13.62 -9.76 -7.06 3.54 -1.14 0.13 0.16 > 1634.382 > 434.6 > 2 5 10 $$$$