53964854 -OEChem-04162403353D 88 92 0 0 0 0 0 0 0999 V2000 -1.6865 -0.0532 2.5470 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1414 -0.9642 2.8428 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6229 -4.8149 -0.9938 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0560 -4.0592 -3.0222 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8742 -0.4666 -1.3650 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7222 -1.2112 -1.4799 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7887 -0.0013 1.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1350 -1.5772 -2.7877 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1552 -0.2958 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1745 -0.9370 0.7134 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6357 4.8016 -1.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3129 -0.6643 -0.4982 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1095 5.0212 -0.6132 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8471 0.4545 -1.4261 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1539 1.2548 0.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2323 -0.1740 0.7003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2717 -1.5138 -0.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6307 -2.9141 -3.3873 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0118 3.5663 -0.4798 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8915 -0.4940 -0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4923 1.2107 -0.6671 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5377 -0.8833 -0.4614 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2328 2.4546 1.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2565 0.3753 1.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1045 -0.9918 2.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6733 0.0585 -2.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0904 2.3666 -1.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8673 -1.0435 -0.8515 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6500 3.6103 0.7474 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5862 0.2153 1.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3183 0.4544 0.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3228 -4.1317 -2.5105 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8062 -1.0844 2.9004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0079 3.8672 -1.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6373 6.3393 -1.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3248 0.2195 -1.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0440 0.5461 -2.7261 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5559 -0.6047 3.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7682 0.7645 -2.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6479 -0.5187 2.3674 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0913 0.9627 -0.6518 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7608 -1.7360 4.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6014 -1.2563 4.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5570 -1.8217 4.8325 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8471 -4.3306 -2.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2657 -0.8793 0.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0434 -1.6177 -2.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3002 -0.7831 -3.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5656 4.7824 -2.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0403 5.6726 -0.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4325 -1.6394 -0.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9455 -0.7207 0.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1602 5.0821 0.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7627 1.4177 -0.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3877 -2.0968 0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1608 -3.0461 -4.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7134 -2.8626 -3.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4255 0.2837 -1.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7509 -1.3175 -1.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7486 2.5127 2.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0417 0.9382 2.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3993 -0.1184 -3.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5991 2.3169 -2.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0898 -1.6026 -1.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7174 4.5386 1.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3749 0.6516 1.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5785 0.6228 1.3661 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6871 -5.0396 -3.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8564 -4.0490 -1.5575 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0588 4.0889 -0.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7678 2.9388 -0.5385 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9209 3.6896 -2.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6662 6.5223 -0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0249 7.1815 -0.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6257 6.3300 -2.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7215 1.0283 -2.3718 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9209 0.1826 -0.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4689 -0.7244 -2.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5001 1.2707 -3.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0202 0.8865 -2.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0053 -0.4196 -3.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4199 1.1895 -2.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7438 0.0232 1.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9789 1.5393 -0.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6509 -2.1881 4.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5365 -1.3268 4.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5211 -2.3302 5.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3346 -4.9228 -0.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 38 1 0 0 0 0 2 25 2 0 0 0 0 3 45 1 0 0 0 0 3 88 1 0 0 0 0 4 45 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 17 2 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 46 1 0 0 0 0 8 18 1 0 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 9 10 2 0 0 0 0 9 31 1 0 0 0 0 10 17 1 0 0 0 0 10 25 1 0 0 0 0 11 13 1 0 0 0 0 11 19 1 0 0 0 0 11 49 1 0 0 0 0 11 50 1 0 0 0 0 12 14 1 0 0 0 0 12 20 1 0 0 0 0 12 51 1 0 0 0 0 12 52 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 53 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 54 1 0 0 0 0 15 21 2 0 0 0 0 15 23 1 0 0 0 0 16 22 2 0 0 0 0 16 24 1 0 0 0 0 17 55 1 0 0 0 0 18 32 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 19 27 2 0 0 0 0 19 29 1 0 0 0 0 20 28 2 0 0 0 0 20 30 1 0 0 0 0 21 27 1 0 0 0 0 21 58 1 0 0 0 0 22 28 1 0 0 0 0 22 59 1 0 0 0 0 23 29 2 0 0 0 0 23 60 1 0 0 0 0 24 30 2 0 0 0 0 24 61 1 0 0 0 0 25 33 1 0 0 0 0 26 39 2 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 28 64 1 0 0 0 0 29 65 1 0 0 0 0 30 66 1 0 0 0 0 31 41 2 0 0 0 0 31 67 1 0 0 0 0 32 45 1 0 0 0 0 32 68 1 0 0 0 0 32 69 1 0 0 0 0 33 40 2 0 0 0 0 33 42 1 0 0 0 0 34 70 1 0 0 0 0 34 71 1 0 0 0 0 34 72 1 0 0 0 0 35 73 1 0 0 0 0 35 74 1 0 0 0 0 35 75 1 0 0 0 0 36 76 1 0 0 0 0 36 77 1 0 0 0 0 36 78 1 0 0 0 0 37 79 1 0 0 0 0 37 80 1 0 0 0 0 37 81 1 0 0 0 0 38 40 1 0 0 0 0 38 43 2 0 0 0 0 39 41 1 0 0 0 0 39 82 1 0 0 0 0 40 83 1 0 0 0 0 41 84 1 0 0 0 0 42 44 2 0 0 0 0 42 85 1 0 0 0 0 43 44 1 0 0 0 0 43 86 1 0 0 0 0 44 87 1 0 0 0 0 M END > 53964854 > 1.6 > 1 17 117 134 153 154 90 133 151 22 118 68 124 108 116 41 128 67 9 14 85 29 36 94 46 123 51 97 110 135 146 139 122 11 148 25 77 119 86 130 81 131 144 98 23 70 145 137 150 3 115 107 138 32 33 27 5 74 10 78 44 125 55 112 2 47 35 87 129 136 103 105 40 4 37 72 140 56 54 102 71 73 104 127 52 65 61 57 89 99 84 53 143 50 80 111 34 38 42 19 120 113 31 83 93 20 142 8 114 18 49 59 62 60 100 6 48 132 39 63 156 101 141 28 147 58 12 96 45 121 15 43 155 126 69 106 76 13 21 26 66 149 91 24 16 95 75 30 79 64 82 109 7 92 152 88 > 56 1 -0.36 10 -0.09 11 0.14 12 0.14 15 -0.14 16 -0.14 17 -0.15 19 -0.14 2 -0.57 20 -0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.57 26 -0.18 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 -0.15 31 -0.11 32 0.06 33 0.09 38 0.08 39 -0.15 4 -0.57 40 -0.15 41 -0.15 42 -0.15 43 -0.15 44 -0.15 45 0.66 5 0.33 55 0.15 58 0.15 59 0.15 6 -0.33 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 7 0.57 8 0.18 82 0.15 83 0.15 84 0.15 85 0.15 86 0.15 87 0.15 88 0.5 9 -0.2 > 14 > 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 3 13 34 35 hydrophobe 3 14 36 37 hydrophobe 3 3 4 45 anion 5 5 6 9 10 17 rings 6 15 19 21 23 27 29 rings 6 16 20 22 24 28 30 rings 6 33 38 40 42 43 44 rings 6 5 9 26 31 39 41 rings > 45 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0337703600000001 > 117.5668 > 66.132 > 10032420 55 17894914036117223780 11093857 51 18131067168678212983 12202916 173 18334017211825444200 12633046 712 16842759305655746809 1361 2 18271257100627581836 14114206 34 17318212395808200684 150020 26 11526284156528841660 15264996 74 17555180517028766028 15439362 3 17824820289610059793 15484559 13 18334571360615721651 15664445 248 18410581660273839859 19315092 285 17487625121540926686 20737093 15 18200578320562863543 21716022 299 17170100453169613963 22019808 20 17982740971432332883 3534868 343 17461985588776366627 57527306 92 18186515506228983014 86090 222 17346019152507839755 > 897.62 15.08 6.12 4.66 36.2 7.61 -3.64 1.52 11.37 -7.44 4.1 -2.18 -5.98 0.09 > 1933.804 > 492.8 > 2 5 10 $$$$