4919 -OEChem-03112017113D 50 52 0 1 0 0 0 0 0999 V2000 1.3272 0.2523 -2.0468 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0429 -0.4353 -0.0581 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1221 1.2368 0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7279 0.0317 -0.7524 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6491 1.3641 0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4970 2.5225 -0.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8107 -0.0223 -0.9728 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0683 2.5935 0.9875 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9199 3.7501 0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4382 3.8682 0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6231 -0.4232 0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2644 -1.3168 -0.2644 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8681 -0.8394 1.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5409 0.8863 -0.4379 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2655 -0.4102 0.6577 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0504 0.7215 -0.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4704 -1.4939 1.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5198 -2.2984 -1.1933 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9595 -2.7222 1.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0088 -3.5268 -0.7487 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2287 -3.7386 0.6124 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7336 1.1335 1.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0858 1.4522 -0.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1157 0.4910 0.6487 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5951 2.4979 -0.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7767 2.6851 -1.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1649 0.8953 -1.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0051 -0.7794 -1.7496 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1601 2.6882 0.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7719 2.4633 2.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4988 3.6880 1.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5071 4.6543 -0.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7050 4.7182 1.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8476 4.0755 -0.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4152 0.2596 1.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3366 -1.4308 0.5813 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8164 -1.9167 1.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5810 -0.3116 1.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2076 1.6668 0.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2672 1.1786 -1.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8618 -0.0847 1.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7973 -1.2374 0.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4753 0.4424 -1.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5356 1.6473 -0.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7615 0.8518 -2.5608 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2495 -0.7432 1.8328 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3408 -2.1645 -2.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1247 -2.8900 2.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2143 -4.3201 -1.4615 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6071 -4.6959 0.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 45 1 0 0 0 0 2 11 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 22 1 0 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 5 8 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 9 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 11 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 19 1 0 0 0 0 17 46 1 0 0 0 0 18 20 2 0 0 0 0 18 47 1 0 0 0 0 19 21 2 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 M END > 4919 > 0.8 > 2 24 21 22 15 14 13 23 7 3 25 19 16 17 8 5 4 6 9 10 11 12 1 20 18 > 18 1 -0.68 11 0.27 12 -0.14 13 0.27 14 0.27 17 -0.15 18 -0.15 19 -0.15 2 -0.81 20 -0.15 21 -0.15 4 0.42 45 0.4 46 0.15 47 0.15 48 0.15 49 0.15 50 0.15 > 7.2 > 6 1 1 acceptor 1 1 donor 1 2 cation 5 2 13 14 15 16 rings 6 12 17 18 19 20 21 rings 6 3 5 6 8 9 10 rings > 21 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0000133700000002 > 51.8511 > 30.446 > 10090160 65 18124872615273268053 10764073 3 17461405140967964216 11578080 2 17387966474463023556 12549972 3 17968109577587223553 12553582 1 17978243664127262259 12707595 3 18265055734819852855 12788726 201 17615702729823894210 13134695 92 18266453218219241239 13140716 1 18194399124400473465 13533116 47 18335148575226047763 13583140 156 18409168831610151895 136203 1 17330833522226650674 13955234 65 18411708698885411435 14178000 15 18268147556968464297 14178342 30 17971478648533986043 14790565 3 18337955700989178700 14955137 171 18411698764747550034 15420108 30 18128798884890301590 15906896 17 17405423789986309038 15927050 60 18122905597835560830 1813 80 17843693157581773398 20157964 124 18411974798427620541 20369508 70 18263361409018561895 20723712 36 18269534170323065728 21041028 32 18122336887650403254 21120745 212 17763761892611408286 21344244 78 18129084663877794377 21421861 104 18340778056878914977 21524375 3 17911799390312788965 21731228 192 17978228584148770505 23419403 2 17752737200845729366 23557571 272 17619622489494606634 23558518 356 17690837191635890254 23559900 14 17894636929227241271 298252 57 16771838894409185076 3091708 16 9144219852676121584 31174 14 18408600336410865719 376196 1 17487054728367119544 394222 165 18130511932622665803 474 4 18198625621565263041 497634 4 14111944049296918868 5104073 3 18336557041110104249 58807428 26 18195797690348352872 5895379 119 17200529411709248961 633830 44 18128255790428616132 7364860 26 18411421708743235935 77188 2 18123468285141667466 81228 2 17331100707957963260 9841814 1 18337677391038718875 9999458 23 18337954601170888092 > 421.32 7.27 5.06 1.29 15.04 0.91 0.14 0.22 -1.62 -7.47 -0.92 -0.45 -0.53 0.71 > 879.891 > 238.3 > 2 5 10 $$$$