72678414 -OEChem-04252403513D 76 81 0 1 0 0 0 0 0999 V2000 -7.6873 -0.8473 1.7086 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0122 -3.7996 -0.4900 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1999 -2.9662 -1.6784 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5022 5.6618 1.2346 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4377 -2.0036 -0.7843 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8349 0.4340 -1.2535 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5559 0.9259 0.0443 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1126 0.1531 -1.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4700 -1.2556 -1.6125 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4045 0.8099 -0.5489 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8598 0.0070 0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5871 0.9766 -2.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7744 -1.3803 -0.6059 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5723 0.0842 -0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2666 -0.4444 -0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9933 0.4639 -2.4556 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6919 2.1500 -0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0778 -3.2592 -0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0939 -3.9633 0.5614 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0477 2.1907 0.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6745 -1.6598 -1.8093 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9092 -5.4817 0.4611 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9078 -3.6062 2.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1951 0.0146 -1.5904 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7222 -5.9738 1.8924 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1346 -4.7794 2.6219 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9391 3.3359 0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9189 0.5442 0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6853 3.3524 0.6747 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5626 4.5047 0.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1984 0.4997 -0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9175 4.5119 0.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9934 -0.4167 0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3334 1.8655 -0.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9233 0.0328 1.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2635 2.3151 0.6083 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0583 1.3987 1.2971 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8940 5.6045 1.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4272 -1.8589 -1.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9325 -1.1402 -2.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 0.9700 0.7028 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4552 -0.6948 0.9222 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6815 2.0263 -1.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0218 0.9824 -3.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2252 -1.7790 0.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2459 -1.4883 -0.5603 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8878 -0.4198 0.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4288 1.1482 -3.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9422 -0.5243 -2.9291 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1144 -3.7524 0.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1343 -1.5942 -2.7591 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5236 -0.9729 -1.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7949 -5.9532 0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0620 -5.7980 -0.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3854 -2.6578 2.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8882 -3.5343 2.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2578 -1.0726 -1.7328 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5061 0.4532 -2.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0759 -6.8547 1.9469 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6936 -6.2396 2.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0660 -4.6824 2.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2522 -4.8546 3.7066 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1237 3.3593 -0.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5584 0.8798 -0.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0078 -0.5342 0.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2176 1.0236 1.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7400 3.3015 0.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9730 5.4117 0.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7658 -3.1285 -2.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8987 -1.4836 -0.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7251 2.5920 -0.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3696 3.3786 0.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7826 1.7484 2.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1934 6.6053 1.8684 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4927 5.3687 0.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0965 4.9229 2.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 18 2 0 0 0 0 3 21 1 0 0 0 0 3 69 1 0 0 0 0 4 32 1 0 0 0 0 4 38 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 5 18 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 24 1 0 0 0 0 7 14 1 0 0 0 0 7 20 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 14 2 0 0 0 0 10 17 1 0 0 0 0 11 15 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 16 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 13 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 20 2 0 0 0 0 17 27 1 0 0 0 0 18 19 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 19 50 1 0 0 0 0 20 29 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 25 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 26 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 31 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 26 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 30 2 0 0 0 0 27 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 32 2 0 0 0 0 29 67 1 0 0 0 0 30 32 1 0 0 0 0 30 68 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 33 35 1 0 0 0 0 33 70 1 0 0 0 0 34 36 2 0 0 0 0 34 71 1 0 0 0 0 35 37 2 0 0 0 0 36 37 1 0 0 0 0 36 72 1 0 0 0 0 37 73 1 0 0 0 0 38 74 1 0 0 0 0 38 75 1 0 0 0 0 38 76 1 0 0 0 0 M END > 72678414 > 1 > 2 118 35 8 166 88 18 182 99 155 185 172 83 19 135 32 140 175 16 69 129 160 146 98 165 153 169 36 154 45 44 124 73 133 20 102 67 152 173 53 186 91 80 100 171 85 114 125 71 92 90 12 121 74 37 41 82 47 180 78 116 144 95 162 141 113 178 168 147 93 61 159 105 143 28 42 49 174 22 68 21 120 66 183 101 84 104 150 151 111 131 103 72 59 107 54 57 79 170 86 63 23 56 81 128 46 26 167 115 58 119 181 156 60 62 7 27 108 64 76 77 136 1 177 17 97 24 117 106 179 29 122 184 33 138 38 158 176 9 126 13 50 148 123 43 164 65 142 31 14 127 6 139 132 51 112 55 145 149 34 70 5 10 15 30 134 89 75 87 110 52 137 11 3 48 130 40 39 94 157 4 161 163 109 96 25 > 39 1 -0.19 10 -0.18 13 0.48 14 -0.33 15 0.27 16 0.27 18 0.57 19 0.06 2 -0.57 20 -0.15 21 0.28 24 0.41 27 -0.15 28 0.26 29 -0.15 3 -0.68 30 -0.15 31 -0.14 32 0.08 33 -0.15 34 -0.15 35 0.19 36 -0.15 37 -0.15 38 0.28 4 -0.36 5 -0.66 6 -0.81 63 0.15 67 0.15 68 0.15 69 0.4 7 0.05 70 0.15 71 0.15 72 0.15 73 0.15 8 0.18 9 0.3 > 8.6 > 12 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 cation 1 7 cation 5 19 22 23 25 26 rings 5 7 10 14 17 20 rings 6 17 20 27 29 30 32 rings 6 31 33 34 35 36 37 rings 6 5 8 9 10 13 14 rings 6 6 8 11 12 15 16 rings > 38 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0454FC0E00000002 > 103.2437 > 61.075 > 10258939 38 16009314172059785446 10675989 125 18272088326870726520 10985338 8 17060063610232292053 11136131 41 18411409596989047209 11399510 152 18263099777408120121 12522641 24 18338809931671409137 12788726 201 17546731448066706078 13008946 335 18267300031056536760 131258 38 18117283544967543441 13955234 65 18409445869432030083 14400156 188 18336558113993078403 14415360 78 18265913508582057288 14565420 104 18339922722863524697 14705955 166 16905206455170725464 14849402 71 18342463650916851172 15198563 99 9411111993988515683 15320294 125 14057545943472791065 15347590 135 18190457156815364002 15439362 3 18199752608473929956 15475509 84 17834393415351267101 15776043 110 18051996735761340417 15878777 1 17546480802085607110 18393751 57 18119808264906200961 19319366 153 18272082855514433569 20501277 246 17968680258391781691 21796203 349 18193837042247340847 23845131 108 18120646091895491655 24771293 8 17916849301928669764 24941158 1 18263661618547289971 3178227 256 18408603656536564936 376196 1 17986386904913956140 4058900 60 18338801241993343348 4408954 64 17473566659084525771 4408954 87 17907031917086872971 6086070 43 18052519008010890597 6697151 62 17977644447823149133 70251023 43 17912094850040989774 79837 15 17833543875146552005 86090 222 17894926109016903507 9896288 288 17474099282484937928 > 742.2 13.52 8.79 1.99 35.2 2.23 -0.06 -8.09 5.29 -16.95 7.07 0.04 1.33 1.54 > 1618.103 > 409.5 > 2 5 10 $$$$