6912924 -OEChem-04252400363D 62 65 0 0 0 0 0 0 0999 V2000 -2.8120 -0.5263 1.1282 N 0 3 0 0 0 0 0 0 0 0 0 0 2.2665 0.9614 -0.3383 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8606 -1.0479 -1.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9170 -1.2860 0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2802 -1.3155 0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7406 -0.2958 -0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8223 0.0588 -0.8463 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1176 -0.3775 -0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7543 0.3269 0.5173 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6643 0.9199 -0.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7694 -0.5771 -2.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5890 -2.2819 -1.7036 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9229 -1.8398 1.6269 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9098 -2.4251 -0.8333 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2637 -2.3384 0.4796 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4513 -0.6554 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5696 -0.4242 2.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5651 2.1953 -0.6223 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6809 0.7705 -1.6677 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4702 -0.6773 0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0265 -1.9950 0.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5336 1.3077 1.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5761 1.9350 -0.5794 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4753 1.7638 -1.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3850 0.3460 -0.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4019 2.0301 0.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9416 1.6412 -0.5155 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6232 0.7262 2.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4815 3.0807 0.6039 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9749 -1.3191 -2.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1960 -0.4124 -3.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3308 0.3818 -1.8388 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8879 -3.1025 -1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3353 -2.6513 -0.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1091 -2.0642 -2.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1736 -2.6012 1.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8875 -2.3129 1.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7937 -1.0360 2.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8700 -2.9565 -0.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1538 -3.1946 -0.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7804 -2.0374 -1.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5815 -3.3446 0.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2843 0.1292 -0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5237 -0.3115 3.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1251 -1.3648 2.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0409 2.7388 -1.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5484 1.9867 -0.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7397 0.5681 -2.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8167 -1.6772 0.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7074 -2.8053 0.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4965 1.5326 2.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2627 2.9454 -0.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1575 2.3376 -1.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4510 0.1398 -0.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0286 2.8074 0.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6696 2.4255 -0.7052 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6411 0.5586 2.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 1.6838 2.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4685 0.8321 3.9231 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9654 2.5684 1.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4719 3.3716 0.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9257 3.9953 0.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 9 1 0 0 0 0 1 17 1 0 0 0 0 2 6 1 0 0 0 0 2 10 1 0 0 0 0 2 18 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 2 0 0 0 0 7 9 1 0 0 0 0 7 19 2 0 0 0 0 8 10 1 0 0 0 0 8 20 2 0 0 0 0 9 22 2 0 0 0 0 10 23 2 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 21 2 0 0 0 0 15 42 1 0 0 0 0 16 21 1 0 0 0 0 16 43 1 0 0 0 0 17 28 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 29 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 24 1 0 0 0 0 19 48 1 0 0 0 0 20 25 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 22 26 1 0 0 0 0 22 51 1 0 0 0 0 23 27 1 0 0 0 0 23 52 1 0 0 0 0 24 26 2 0 0 0 0 24 53 1 0 0 0 0 25 27 2 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 M CHG 1 1 1 M END > 6912924 > 0.8 > 1 2 > 34 1 -0.04 10 0.1 15 -0.14 16 -0.15 17 0.35 18 0.37 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 0.2 4 0.28 42 0.15 43 0.15 48 0.15 49 0.15 5 0.32 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.04 7 -0.14 8 -0.14 9 0.3 > 4.6 > 7 1 2 cation 3 3 11 12 hydrophobe 3 4 13 14 hydrophobe 5 1 3 5 7 9 rings 5 2 4 6 8 10 rings 6 7 9 19 22 24 26 rings 6 8 10 20 23 25 27 rings > 29 > 0 > 0 > 2 > 0 > 0 > 1 > 1 > 00697B9C00000001 > 116.1857 > 35.697 > 10906281 52 18336558174596464790 11089746 13 17775280569544478480 11370993 144 17749108872350604106 11513181 2 17414450384970759924 12107698 1 18057601165001435455 12166972 35 17846208999284231897 12236239 1 18130786750400210222 12633257 1 18115010957670557026 12788726 201 18269269067371816888 13402501 40 18186237316464728829 13583140 156 18260557731645379483 13947920 75 17132117913828788696 14294032 229 16342879629296857561 14790565 3 17830183759629387004 14856354 85 14851614314482971450 14950920 106 12252197263714160605 15064981 113 17059499509000581396 15183329 4 18410852157746801900 15238133 3 16588317050621667966 1601671 61 18411980278441789244 17349148 13 18130228258912999138 18608769 82 18262803003293546707 19377110 9 12180139704194629158 19958102 18 14979964653163017660 20511986 3 18272640247584696480 21033648 144 18197219372068545220 21033648 29 18113895017766526312 21033650 10 15338567042115551179 21298829 104 18271528581215953241 21421861 104 17531794767867121034 22122407 14 18337118886339844241 22393880 68 18130500950322717860 23227448 37 18410856560420758391 23559900 14 16988832904287074346 2838139 119 18335415717369572341 339767 52 17775281660128509432 350125 39 18191594261743255355 3680242 22 18113888330982052818 392239 28 13191185803378911428 474 4 18412262800911011227 5081480 168 17769974235997200654 508706 21 18041273378436755343 5104073 3 17894624898844393674 57724786 102 18041001717465798924 6328613 192 18409452522706117404 > 586.84 13.63 2.81 1.88 6.44 0.38 0.87 6.1 -2.93 0.36 -0.2 -2.42 -0.21 -0.95 > 1275.006 > 324.9 > 2 5 10 $$$$