57091852 -OEChem-04162412243D 46 48 0 1 0 0 0 0 0999 V2000 1.6484 0.8069 0.9570 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5096 -0.8194 1.9664 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1939 -3.0901 -0.9562 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7051 0.9859 -1.3051 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3478 -1.2151 -0.1590 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4675 -2.5155 0.8671 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4156 0.4053 0.0093 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0027 1.4829 1.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3273 -0.6360 -0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0290 -0.3741 0.3733 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5570 1.8980 0.7847 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0394 -1.3585 0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6068 -1.8904 -0.6533 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7374 -0.9815 0.1625 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3507 0.1332 -0.6928 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3136 -1.1171 0.7768 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3311 -2.6006 -0.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6135 -2.8661 -0.7442 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6383 1.4537 -0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4764 -2.2921 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0516 2.3522 0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5665 1.7755 -1.3616 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3933 3.5727 0.6055 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9080 2.9958 -1.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3214 3.8945 -0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3322 -0.0676 0.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6691 2.3516 0.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0917 1.0693 2.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4105 2.3278 -0.2135 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2766 2.6680 1.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6048 -2.1164 -1.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8123 -0.7078 1.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4128 0.2568 -0.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3380 -0.1516 -1.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0972 0.2718 -1.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4240 1.7024 -1.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5714 -3.3751 -0.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1211 -1.4769 -1.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8423 -3.8341 -1.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8839 2.1114 1.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2343 1.0856 -2.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7145 4.2720 1.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0723 3.2456 -1.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6883 -1.8494 1.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0271 -3.3613 0.8386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8078 4.8441 -0.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 16 2 0 0 0 0 3 20 2 0 0 0 0 4 7 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 5 14 1 0 0 0 0 5 16 1 0 0 0 0 5 38 1 0 0 0 0 6 20 1 0 0 0 0 6 44 1 0 0 0 0 6 45 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 8 11 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 16 1 0 0 0 0 12 17 2 0 0 0 0 13 18 2 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 14 32 1 0 0 0 0 15 19 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 17 18 1 0 0 0 0 17 37 1 0 0 0 0 18 39 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 21 23 1 0 0 0 0 21 40 1 0 0 0 0 22 24 2 0 0 0 0 22 41 1 0 0 0 0 23 25 2 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 25 46 1 0 0 0 0 M END > 57091852 > 0.8 > 1 102 174 15 135 136 118 125 155 78 157 32 116 17 131 22 84 132 164 13 168 143 60 145 127 181 35 138 31 98 52 19 45 30 177 186 23 76 88 80 178 159 47 20 106 50 9 119 104 151 85 27 101 70 180 112 115 124 91 187 44 18 134 113 105 156 173 79 92 59 100 51 21 68 114 16 90 139 170 176 110 8 163 142 53 185 69 166 65 117 77 74 130 179 57 150 144 87 25 82 137 148 71 152 175 83 54 96 161 34 49 11 24 89 120 184 14 86 48 171 103 93 122 73 153 39 160 37 2 167 141 129 26 140 109 6 81 147 41 72 128 64 63 33 4 28 162 126 182 75 10 107 169 38 149 5 7 3 158 99 123 46 61 97 154 165 12 95 62 94 108 183 146 56 66 42 133 43 121 111 172 40 29 36 67 58 55 > 37 1 -0.36 10 0.08 11 0.28 12 0.09 13 -0.15 14 0.36 15 0.14 16 0.54 17 -0.15 18 -0.15 19 -0.14 2 -0.57 20 0.57 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.57 31 0.15 35 0.36 36 0.36 37 0.15 38 0.37 39 0.15 4 -0.99 40 0.15 41 0.15 42 0.15 43 0.15 44 0.37 45 0.37 46 0.15 5 -0.73 6 -0.8 7 0.41 9 -0.14 > 6.8 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 donor 1 6 donor 6 1 7 8 9 10 11 rings 6 19 21 22 23 24 25 rings 6 9 10 12 13 17 18 rings > 25 > 0 > 2 > 0 > 0 > 0 > 1 > 6 > 0367270C00000001 > 69.3301 > 50.777 > 10006869 2 18189893111940369539 10498660 4 18261663831283365365 10616163 171 18411418397418506852 10670039 82 18261405476912246660 12173636 292 18051686651527383589 12403259 226 18341607157434085306 12633257 1 17978220565476256396 12788726 201 18261387888335542387 128993 33 17756141185423788645 13944108 23 16244621497133854652 14081887 123 18410566284312324701 14251757 5 17836663928411359894 14363568 33 17469626442553478745 14713325 29 18410575072078916106 14955137 171 17977677725145725883 17357779 13 18265037219141428173 19930381 70 18051968418271641801 20465049 17 17403180300913755557 20600515 1 17168981351794839831 20775438 99 17479116130555968557 221357 26 18271241599684272564 22393880 68 18271251538966849230 23536364 44 17915201052383673492 23557571 272 18335421300515729511 23558518 356 18261114028330384040 23559900 14 17983290427295251490 469060 322 18337122270662901305 6287921 2 18408893940338745444 6913067 236 17984678246453916250 7399639 24 18200019780871032178 81228 2 18114188522988402227 9709674 26 18269830930655761766 > 481.94 8.33 4.68 1.2 3.84 0.98 0.06 -0.57 -0.62 -3.95 -0.41 0.05 0.21 0.87 > 1035.748 > 263.2 > 2 5 10 $$$$