9865604 -OEChem-05042402103D 50 52 0 1 0 0 0 0 0999 V2000 1.6641 -0.5469 1.8141 S 0 3 2 0 0 0 0 0 0 0 0 0 -1.1068 -1.6825 1.0561 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9550 -4.4066 -0.3054 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4263 -2.9277 -2.0469 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0393 -0.2379 -0.3160 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0281 0.5175 -2.2077 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8750 -0.5194 -0.0166 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5588 0.9141 -0.3129 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0633 1.0476 0.3890 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5046 2.8760 -0.8624 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8489 3.3564 0.2974 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1332 3.9199 -0.1405 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0467 -2.4057 0.5677 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4072 -3.1449 -0.6872 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5148 -2.2495 -1.2068 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1685 -1.7940 0.0889 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1613 -1.4049 0.2965 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3138 -0.0799 1.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3399 0.7305 0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2104 -0.3552 -0.2795 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2558 1.2155 0.4373 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1702 -2.0257 2.7215 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3994 1.6039 -0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6332 1.6463 -0.0794 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1182 2.9632 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2227 0.6015 -1.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9141 2.3885 0.4565 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3215 -3.1330 1.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3919 -3.3313 -1.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0910 -1.4033 -1.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8947 -2.5229 0.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0185 -1.9329 -0.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8479 -0.6366 -0.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7527 -0.9051 0.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9344 0.0796 2.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2113 -4.8691 -1.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8577 -3.6276 -1.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8750 -1.1934 -0.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5701 1.0850 -0.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8308 2.0148 1.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7071 -2.7281 2.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2932 -2.5057 3.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8276 -1.7205 3.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3265 1.8351 0.7476 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8256 2.7416 -1.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1228 3.6150 -0.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0910 2.7389 0.6658 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9040 4.9016 -0.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0813 3.6288 -0.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4400 -0.9172 -0.8993 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 22 1 0 0 0 0 2 13 1 0 0 0 0 2 16 1 0 0 0 0 3 14 1 0 0 0 0 3 36 1 0 0 0 0 4 15 1 0 0 0 0 4 37 1 0 0 0 0 5 26 1 0 0 0 0 5 50 1 0 0 0 0 6 26 2 0 0 0 0 7 16 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 20 2 0 0 0 0 8 23 1 0 0 0 0 9 19 2 0 0 0 0 9 27 1 0 0 0 0 10 24 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 25 1 0 0 0 0 11 27 2 0 0 0 0 12 25 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 28 1 0 0 0 0 14 15 1 0 0 0 0 14 29 1 0 0 0 0 15 16 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 21 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 23 1 0 0 0 0 20 38 1 0 0 0 0 21 24 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 24 44 1 0 0 0 0 27 47 1 0 0 0 0 M CHG 1 1 1 M END > 9865604 > 0.8 > 20 114 199 149 152 88 202 181 147 111 17 57 127 14 222 25 175 35 65 165 182 186 71 67 107 77 185 146 190 38 45 174 99 42 106 201 128 22 151 37 133 83 211 31 176 72 220 112 50 48 204 121 163 19 200 104 161 139 53 89 97 63 70 168 117 62 68 40 116 84 144 55 123 113 191 8 225 164 52 29 217 154 95 122 49 150 138 81 206 178 94 2 198 39 59 129 223 24 159 80 120 145 69 195 56 23 203 86 10 148 187 130 73 64 109 126 101 18 143 21 213 51 136 184 26 221 131 98 140 125 157 188 12 135 162 105 27 134 177 36 91 183 79 61 193 166 194 171 34 210 170 44 153 28 82 207 6 32 167 115 155 218 103 180 209 124 16 33 54 214 47 76 173 1 156 78 137 212 108 93 110 132 4 46 192 189 58 11 196 43 7 74 60 216 208 215 3 160 13 100 87 66 41 9 102 30 141 85 75 119 142 219 96 179 224 5 197 90 158 172 15 169 205 118 92 > 8 > 18 1 10 cation 1 10 donor 1 12 cation 1 12 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 3 5 6 26 anion 3 7 8 20 cation 3 7 9 19 cation 3 9 11 27 cation 5 2 13 14 15 16 rings 5 7 8 19 20 23 rings 6 9 11 19 23 25 27 rings > 27 > 4 > 1 > 0 > 0 > 0 > 1 > 3 > 0096898400000014 > 55.7156 > 92.024 > 10498660 4 18410848897528916472 10670039 82 18409445882374960628 10759866 29 18187358788402376498 10871710 139 18338512062161080711 10906281 52 18339078178323193697 11513181 2 18201151036259604935 12788726 201 18268131210497366319 13583140 156 16592802882529043393 13994607 96 17895202159112062099 14117953 113 17831848063044497020 14251751 93 18410857659700186572 14251757 17 17916322558264535878 14251757 5 18268433601943365254 14289585 56 17458625550251685532 1454969 45 18412543224480109683 14790565 3 18413392012607177425 14840074 17 17603595122632769868 14955137 171 18051425247070042891 15163728 17 18267873787094595395 15297060 5 18200597977937729808 15475509 8 17914331527480774911 15575132 122 18334295357838750733 17492 54 18336809971317589511 21033650 10 18190195662289783760 23366157 5 17831295000369372787 23557571 272 17843107354528785250 23559900 14 17838323091325447371 312425 83 18269569389424118884 3610482 184 18115605862781664820 38570 142 17749683926313078322 469060 322 13768489863477949258 474144 1 18042672932564827416 5048184 11 18335701607298538472 53794403 172 17545039299830671757 70251023 43 17333644380791187255 7288768 16 17240483641163798786 9981440 41 18335712593756160675 > 500.26 10.29 4.82 1.6 11.62 0.36 -0.27 -7.94 3.66 -4.07 0.75 1.8 1.08 -2.07 > 1042.082 > 286.8 > 2 5 10 $$$$