70698657 -OEChem-04232421383D 46 50 0 0 0 0 0 0 0999 V2000 4.9068 -3.0654 -0.0316 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5664 1.3235 -0.0532 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2237 -1.4536 0.0296 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1320 3.0148 -0.0596 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3150 0.7514 -0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7226 0.5289 -0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5143 -0.8653 0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1708 -0.6858 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5508 1.8235 -0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0035 1.0810 -0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1050 0.2269 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9228 -1.1565 0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4043 2.6802 -0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6354 -1.6993 0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1684 -1.3126 -0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9807 1.7600 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4782 0.8162 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0948 -2.0823 0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8164 -1.5830 1.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7835 -1.6340 -1.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7069 1.7218 -1.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6475 1.7363 1.2363 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0795 -2.1747 1.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0466 -2.2257 -1.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1001 1.6597 -1.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0405 1.6742 1.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6945 -2.4961 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7668 1.6358 0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1545 2.1555 -0.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2271 3.3814 -0.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4958 -2.7777 0.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0383 0.4749 -0.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0220 0.5422 0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4504 1.9107 -0.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7018 -1.8976 0.9775 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7142 -1.9598 -0.8092 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7827 -3.1320 0.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3460 -1.3374 2.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2876 -1.4274 -2.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2024 1.7396 -2.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0962 1.7657 2.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5845 -2.3847 2.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5260 -2.4753 -2.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6654 1.6286 -2.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5598 1.6545 2.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8514 1.5861 0.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 13 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 4 13 2 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 11 2 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 12 14 2 0 0 0 0 12 18 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 23 1 0 0 0 0 19 38 1 0 0 0 0 20 24 2 0 0 0 0 20 39 1 0 0 0 0 21 25 1 0 0 0 0 21 40 1 0 0 0 0 22 26 2 0 0 0 0 22 41 1 0 0 0 0 23 27 2 0 0 0 0 23 42 1 0 0 0 0 24 27 1 0 0 0 0 24 43 1 0 0 0 0 25 28 2 0 0 0 0 25 44 1 0 0 0 0 26 28 1 0 0 0 0 26 45 1 0 0 0 0 28 46 1 0 0 0 0 M END > 70698657 > 0.6 > 1 > 40 1 -0.19 10 -0.15 11 -0.14 12 -0.14 13 0.04 14 -0.15 15 0.09 16 0.05 17 0.14 18 0.14 19 -0.15 2 0.33 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.19 28 -0.15 29 0.15 3 -0.63 30 0.15 31 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.24 6 -0.02 7 0.18 8 0.45 9 0.17 > 2 > 7 1 3 acceptor 3 2 4 13 cation 5 2 4 5 9 13 rings 6 15 19 20 23 24 27 rings 6 16 21 22 25 26 28 rings 6 2 3 5 6 7 8 rings 6 6 7 10 11 12 14 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0436C6A100000001 > 87.0778 > 35.65 > 10906281 52 18115318902256594889 1100329 8 17908990898139355817 11578080 2 13841419348704104460 11963148 33 18192425501119111411 12107698 1 18336543807525086938 12236239 1 17749665307060657588 12293681 25 17896339045587602427 12422481 6 18195778883282189034 12592029 89 18337110193098638104 13140716 1 18268430144463218985 14790565 3 18123198905278951633 14863182 85 18337394945541395502 14955137 171 17916583125525390166 15081414 286 18410016550411363249 15196674 1 18410293610398570215 15324884 4 17268894798725347070 15536298 74 18412545409784916131 15664445 248 18261966257432988252 1601671 61 18338516451480883945 16112460 7 18341909463450419179 17492 89 18338233756696752326 17909252 39 18271535204192218634 18681886 176 18191588760354684620 20028762 73 17768249372757486367 20600515 1 17548117941230567088 20691752 17 17458634358807355744 20721686 56 18408044013882379506 20905425 154 18341055138346583636 21033650 10 16733544897531975021 21279426 13 18336260129631041413 21421861 104 18041267790631569384 21792934 111 18339074888077759809 22182313 1 18189320312893916733 23559900 14 18408602535101902639 23566358 2 18336260163278564853 3004659 81 18260831462358120655 3411729 13 18411132576346148016 34934 24 18341611568096356021 350125 39 18338517443829059572 4073 2 18115031917501170203 460360 51 18263661614315930625 463206 1 18267582584006650166 5104073 3 18412834581997377083 513532 50 17418093239340711108 59755656 215 18410296938855696204 6086070 43 17418089884998276969 6823239 73 18269832026294513050 70251023 43 18337679598509802842 8863177 126 17968960685761132107 9709674 26 18335986480095312803 > 554.01 12.04 3.53 1.04 14.48 0.54 0.01 2.48 0.22 -3.28 -0.04 -1.26 0.08 0.19 > 1256.556 > 293 > 2 5 10 $$$$