70247646 -OEChem-04262402503D 89 94 0 1 0 0 0 0 0999 V2000 1.5108 -1.9479 -2.7334 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0039 -0.3199 -3.1641 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3041 -1.2543 1.7377 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5356 2.6539 -1.6033 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3530 4.2687 -2.7354 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4654 1.0286 -1.3539 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9996 0.9687 -1.5288 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0099 -3.6419 -1.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2964 -3.1911 -0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2659 -4.8859 -1.9913 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4332 -2.5088 -1.9764 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9215 -4.3239 0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8926 -6.0158 -1.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1664 -5.5615 -0.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1924 -1.3768 -1.1291 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3935 -1.8329 -0.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5953 -0.1864 -2.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3871 -1.7479 1.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5106 -2.3414 -0.9803 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8045 2.2908 -1.9686 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9378 2.9955 -1.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4979 -2.1714 1.8041 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6215 -2.7650 -0.2506 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6151 -2.6800 1.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1992 2.1764 -1.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4094 3.1928 -2.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8366 1.8269 0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5120 -0.0987 2.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9374 1.6345 -2.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9633 1.0694 -0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5622 2.0830 1.5289 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7937 0.3084 3.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8330 0.5532 0.8111 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7284 3.4321 -1.7451 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4234 1.5730 2.5074 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5408 0.8201 2.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1717 -0.2101 4.4032 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6295 1.2055 2.4998 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8685 2.7040 -1.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3855 0.1685 4.9769 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8432 1.5841 3.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2212 1.0658 4.3121 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9267 3.4210 -0.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8698 1.3100 -1.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9865 2.7441 0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9295 0.6329 -0.4465 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9878 1.3499 0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2801 -3.9393 -0.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1007 -2.3556 0.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0457 -2.8459 -1.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9311 -4.6364 -2.8277 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3245 -5.2391 -2.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2956 -2.9076 -2.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8677 -3.9858 0.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2585 -4.5830 1.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1704 -6.3734 -0.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1181 -6.8624 -1.8357 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5510 -6.3742 0.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9386 -5.3406 -1.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5923 -0.9888 -0.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -1.3806 -3.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0943 1.0492 -0.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5402 -2.4140 -2.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1461 2.0802 -2.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5691 3.2934 -0.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1999 3.9303 -1.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5066 -2.1293 2.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4921 -3.1594 -0.7664 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4793 -3.0117 1.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9035 0.7182 1.9294 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2437 -0.2941 3.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8044 1.6614 -3.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7074 0.4733 -2.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6967 2.6676 1.8265 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7022 -0.0343 0.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5744 4.4033 -1.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9525 3.5771 -2.8082 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2157 1.7661 3.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1954 0.4324 2.9281 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5300 -0.9116 4.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3476 1.6151 1.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6801 -0.2357 5.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4938 2.2829 2.5559 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1664 1.3606 4.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9376 4.5073 -0.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0646 0.7250 -1.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8105 3.3022 0.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9308 -0.4528 -0.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8127 0.8226 0.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 61 1 0 0 0 0 2 17 2 0 0 0 0 3 18 1 0 0 0 0 3 28 1 0 0 0 0 4 26 1 0 0 0 0 4 34 1 0 0 0 0 5 26 2 0 0 0 0 6 17 1 0 0 0 0 6 20 1 0 0 0 0 6 62 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 7 73 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 48 1 0 0 0 0 9 12 1 0 0 0 0 9 49 1 0 0 0 0 9 50 1 0 0 0 0 10 13 1 0 0 0 0 10 51 1 0 0 0 0 10 52 1 0 0 0 0 11 15 1 0 0 0 0 11 53 1 0 0 0 0 12 14 1 0 0 0 0 12 54 1 0 0 0 0 12 55 1 0 0 0 0 13 14 1 0 0 0 0 13 56 1 0 0 0 0 13 57 1 0 0 0 0 14 58 1 0 0 0 0 14 59 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 60 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 18 22 2 0 0 0 0 19 23 1 0 0 0 0 19 63 1 0 0 0 0 20 21 1 0 0 0 0 20 26 1 0 0 0 0 20 64 1 0 0 0 0 21 25 1 0 0 0 0 21 65 1 0 0 0 0 21 66 1 0 0 0 0 22 24 1 0 0 0 0 22 67 1 0 0 0 0 23 24 2 0 0 0 0 23 68 1 0 0 0 0 24 69 1 0 0 0 0 25 27 1 0 0 0 0 25 29 2 0 0 0 0 27 30 1 0 0 0 0 27 31 2 0 0 0 0 28 32 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 29 72 1 0 0 0 0 30 33 2 0 0 0 0 31 35 1 0 0 0 0 31 74 1 0 0 0 0 32 37 2 0 0 0 0 32 38 1 0 0 0 0 33 36 1 0 0 0 0 33 75 1 0 0 0 0 34 39 1 0 0 0 0 34 76 1 0 0 0 0 34 77 1 0 0 0 0 35 36 2 0 0 0 0 35 78 1 0 0 0 0 36 79 1 0 0 0 0 37 40 1 0 0 0 0 37 80 1 0 0 0 0 38 41 2 0 0 0 0 38 81 1 0 0 0 0 39 43 2 0 0 0 0 39 44 1 0 0 0 0 40 42 2 0 0 0 0 40 82 1 0 0 0 0 41 42 1 0 0 0 0 41 83 1 0 0 0 0 42 84 1 0 0 0 0 43 45 1 0 0 0 0 43 85 1 0 0 0 0 44 46 2 0 0 0 0 44 86 1 0 0 0 0 45 47 2 0 0 0 0 45 87 1 0 0 0 0 46 47 1 0 0 0 0 46 88 1 0 0 0 0 47 89 1 0 0 0 0 M END > 70247646 > 1.4 > 1 180 146 57 67 2 79 149 182 152 74 153 129 107 83 33 175 165 145 82 187 58 38 121 50 193 76 179 172 99 173 181 9 185 176 16 84 147 159 35 163 143 69 122 101 81 167 162 170 114 100 142 18 108 136 189 22 120 126 151 43 23 123 168 144 125 41 127 150 161 177 155 115 158 194 137 61 178 11 98 19 45 186 37 192 154 174 104 72 111 131 118 113 93 106 138 102 6 105 54 117 133 30 94 55 148 96 3 157 92 26 134 42 51 87 116 29 89 171 62 31 65 59 17 73 20 47 12 56 95 75 141 63 21 164 191 52 183 119 169 24 135 140 70 44 85 60 190 130 184 166 112 78 132 88 109 80 160 27 40 53 124 91 188 110 97 36 68 48 32 5 103 15 139 7 90 71 156 49 10 77 128 66 34 86 13 25 39 14 64 46 4 8 28 > 62 1 -0.68 11 0.28 15 0.2 16 -0.14 17 0.57 18 0.08 19 -0.15 2 -0.57 20 0.36 21 0.18 22 -0.15 23 -0.15 24 -0.15 25 -0.18 26 0.66 28 0.42 29 -0.3 3 -0.36 30 -0.15 31 -0.15 32 -0.14 33 -0.15 34 0.42 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.14 4 -0.43 40 -0.15 41 -0.15 42 -0.15 43 -0.15 44 -0.15 45 -0.15 46 -0.15 47 -0.15 5 -0.57 6 -0.73 61 0.4 62 0.37 63 0.15 67 0.15 68 0.15 69 0.15 7 0.03 72 0.15 73 0.27 74 0.15 75 0.15 78 0.15 79 0.15 80 0.15 81 0.15 82 0.15 83 0.15 84 0.15 85 0.15 86 0.15 87 0.15 88 0.15 89 0.15 > 16.2 > 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 donor 1 7 cation 1 7 donor 5 7 25 27 29 30 rings 6 16 18 19 22 23 24 rings 6 27 30 31 33 35 36 rings 6 32 37 38 40 41 42 rings 6 39 43 44 45 46 47 rings 6 8 9 10 12 13 14 rings > 47 > 3 > 0 > 0 > 0 > 0 > 1 > 2 > 042FE4DE00000001 > 108.8653 > 71.143 > 10032420 55 17487353752579786082 11445158 3 16768970032301527063 11578080 2 18200050494419925875 11607047 403 18338251448083542059 12156800 1 17983552372685583733 12422481 6 18189918550288040309 13165053 137 18261950855289711875 13642711 20 16271111287814893497 15274700 242 17387956802941094384 20764821 26 17915434247063297648 3493558 16 18126303959762710712 5171179 24 17976827484370751317 > 927.93 10.58 6.99 4.55 1.38 10.2 5.64 -8.05 1.86 -6.94 -4.96 -2.11 -2.29 0.64 > 2007.596 > 504.1 > 2 5 10 $$$$