70157990 -OEChem-04202400173D 68 72 0 1 0 0 0 0 0999 V2000 -0.4589 2.9039 1.5467 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.4519 -2.2372 1.4711 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7224 -3.3401 -0.3894 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1629 -3.3662 -0.9923 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0299 -4.3086 3.1243 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1030 2.0633 2.8187 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4284 4.2606 1.6546 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9330 3.1904 1.6639 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6303 3.4580 0.1129 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4509 -0.5573 -0.1894 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9069 1.2264 -0.2807 N 0 0 1 0 0 0 0 0 0 0 0 0 0.0448 2.1052 0.1817 N 0 0 2 0 0 0 0 0 0 0 0 0 -4.3446 0.7043 -1.1568 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8381 3.0053 -1.7357 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6861 3.9185 -1.3594 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9777 1.9832 1.8684 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1375 -0.2359 -1.6867 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2007 -1.6434 0.3953 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4536 -2.7405 -0.6366 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3661 -3.7522 -0.3401 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2238 -3.6247 1.1711 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1464 -0.0991 0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0716 0.5805 -0.7453 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1473 1.6218 -0.7965 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8807 -4.0470 1.7382 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3321 1.4133 0.1819 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6798 0.9566 -1.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5737 2.8228 -1.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 2.4087 0.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9970 0.2206 -1.3173 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6530 1.9281 -1.6363 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2385 -1.1262 -0.9263 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1833 0.7412 -1.7805 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5888 -1.3873 -1.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4354 -2.1512 -0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1786 -2.6272 -0.8979 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0064 2.7564 2.5221 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0117 -3.3965 -0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3625 -3.6287 -0.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1329 -1.2711 0.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4422 -2.3804 -1.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6140 -4.7770 -0.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0330 -4.1779 1.6655 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3829 -0.8126 -0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1526 -0.0374 1.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1271 -3.2624 1.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5306 -4.9699 1.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3144 0.5481 0.8565 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4000 -2.6600 -0.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3247 -3.4066 -1.9502 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7282 1.8245 -1.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9191 0.2904 -1.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1584 -4.5794 3.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6709 2.0658 -1.9813 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6944 3.7302 -1.4399 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0433 4.7851 -1.7416 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4357 1.7186 -2.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7328 1.0850 2.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1532 2.3485 3.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2248 4.9006 2.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1051 -0.1285 -1.9582 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3833 -1.9960 -0.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2300 -2.8089 -1.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9592 2.5531 2.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0598 2.4508 3.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7784 3.8232 2.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3965 -4.1908 0.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7893 -4.6036 -0.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 2 0 0 0 0 1 12 1 0 0 0 0 2 18 1 0 0 0 0 2 21 1 0 0 0 0 3 19 1 0 0 0 0 3 49 1 0 0 0 0 4 20 1 0 0 0 0 4 50 1 0 0 0 0 5 25 1 0 0 0 0 5 53 1 0 0 0 0 6 59 1 0 0 0 0 7 60 1 0 0 0 0 9 29 2 0 0 0 0 10 18 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 11 24 1 0 0 0 0 12 26 1 0 0 0 0 13 23 2 0 0 0 0 13 31 1 0 0 0 0 14 28 1 0 0 0 0 14 31 2 0 0 0 0 15 28 1 0 0 0 0 15 55 1 0 0 0 0 15 56 1 0 0 0 0 16 29 1 0 0 0 0 16 37 1 0 0 0 0 16 58 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 17 61 1 0 0 0 0 18 19 1 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 42 1 0 0 0 0 21 25 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 24 28 2 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 26 29 1 0 0 0 0 26 48 1 0 0 0 0 27 30 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 30 32 1 0 0 0 0 30 33 2 0 0 0 0 31 54 1 0 0 0 0 32 34 1 0 0 0 0 32 35 2 0 0 0 0 33 57 1 0 0 0 0 34 36 2 0 0 0 0 35 38 1 0 0 0 0 35 62 1 0 0 0 0 36 39 1 0 0 0 0 36 63 1 0 0 0 0 37 64 1 0 0 0 0 37 65 1 0 0 0 0 37 66 1 0 0 0 0 38 39 2 0 0 0 0 38 67 1 0 0 0 0 39 68 1 0 0 0 0 M END > 70157990 > 1.2 > 1 41 50 62 45 197 159 171 192 199 176 165 75 83 26 133 11 103 59 113 172 142 25 137 135 140 136 36 194 90 161 164 68 158 185 144 195 111 31 110 143 47 174 70 173 184 102 196 53 148 123 52 94 107 85 156 21 16 152 18 186 95 14 117 97 105 181 109 120 108 56 178 200 39 116 169 187 129 54 29 124 128 145 153 80 57 64 193 134 12 71 46 91 32 89 139 163 98 121 175 67 191 77 115 170 74 82 167 93 69 13 22 37 122 24 182 72 166 189 114 168 104 84 160 100 66 157 55 35 87 177 58 101 183 27 73 146 141 149 51 147 151 60 106 112 198 20 125 44 118 43 132 127 81 5 180 78 188 30 10 130 23 34 40 17 119 63 65 33 79 179 162 8 154 2 48 61 38 88 42 7 138 96 9 99 150 49 92 6 126 131 15 76 3 28 86 190 19 4 155 > 53 1 1.51 10 -0.84 11 -0.48 12 -0.53 13 -0.62 14 -0.62 15 -0.9 16 -0.73 17 0.03 18 0.65 19 0.28 2 -0.56 20 0.28 21 0.28 22 0.74 23 0.41 24 0.1 25 0.28 26 0.33 27 0.18 28 0.41 29 0.57 3 -0.68 30 -0.18 31 0.47 33 -0.3 34 -0.15 35 -0.15 36 -0.15 37 0.3 38 -0.15 39 -0.15 4 -0.68 49 0.4 5 -0.68 50 0.4 53 0.4 54 0.15 55 0.4 56 0.4 57 0.15 58 0.37 59 0.5 6 -0.77 60 0.5 61 0.27 62 0.15 63 0.15 67 0.15 68 0.15 7 -0.77 8 -0.7 9 -0.57 > 10.6 > 24 1 15 cation 1 15 donor 1 16 donor 1 17 cation 1 17 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 10 13 23 cation 3 13 14 31 cation 4 1 6 7 8 anion 5 10 11 22 23 24 rings 5 17 30 32 33 34 rings 5 2 18 19 20 21 rings 6 13 14 23 24 28 31 rings 6 32 34 35 36 38 39 rings > 39 > 2 > 3 > 0 > 0 > 0 > 1 > 6 > 042E86A600000001 > 78.8211 > 122.193 > 10675989 125 17472417647652909860 11445158 3 17611794090779150749 12156800 1 18119501324335137562 12202916 173 17471260308501142035 12788726 201 17986678056219830540 13631057 29 18340501044710458238 14028597 1 17554047637546931121 14725015 67 18334853935204774003 14932702 115 18337969913024372830 15351339 4 18117269268649680851 15775530 1 18340480161889069629 15815584 197 17916295216550987748 15968369 26 18266439053818317676 20764821 26 18341611542274135882 20775438 99 18053907823855337807 23559900 14 18410569574684918396 238918 7 17767672120921074266 3298306 158 18046056056781713471 45266715 3 17976783615601118381 463206 1 18267021657077667222 474144 1 17390214936786913283 508706 21 18191303977667164706 > 719.65 9.5 7.03 2.26 5.21 3.02 -1.5 3.03 5.17 -2.4 -3.36 0.34 -0.87 3.12 > 1552.375 > 400 > 2 5 10 $$$$