70481669 -OEChem-04182417223D 62 62 0 1 0 0 0 0 0999 V2000 0.3175 -0.9370 -0.2778 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.9259 1.1919 0.0296 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9366 3.3768 0.4265 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9109 -0.3137 0.2981 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2369 -0.9488 -0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5004 -0.3306 0.4057 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4999 -0.6510 0.5491 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7709 -0.7394 -0.2938 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7676 -0.9286 -0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0159 -0.4538 0.5504 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0602 -0.3195 0.3402 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2920 -0.5764 -0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2080 -2.3884 -0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5690 -0.2773 0.5063 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3633 -0.9358 -0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8458 -0.4260 -0.3253 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9489 1.7948 -1.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9194 2.1814 0.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6182 -0.2507 0.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1157 -0.0676 0.4512 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9551 3.1429 -0.9257 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8820 -0.9049 -0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3906 -0.2382 -0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8980 -0.4034 1.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2627 -2.0180 0.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2912 -0.8572 -1.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5190 0.7524 0.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4972 -0.4994 1.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4536 0.3697 0.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5518 -1.3185 1.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7172 -0.0177 -1.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8868 -1.7301 -0.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7474 -0.7879 -1.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7789 -2.0108 -0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0627 -1.1567 1.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9508 0.5554 0.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0485 -0.4026 1.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0633 0.7542 0.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2330 0.1099 -1.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3573 -1.5907 -0.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5380 -2.6365 -1.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0574 -2.8936 0.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1328 -2.8401 -0.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6235 -0.9493 1.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5127 0.7445 0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3683 -0.8855 -1.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3837 -1.9996 0.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7761 0.2155 -1.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9215 -1.4590 -0.6864 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9575 1.2367 -2.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9021 1.9734 2.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6240 -0.2985 1.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6125 0.8091 0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1818 -0.6950 1.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0504 0.9717 0.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9716 3.9568 -1.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9318 -1.9594 0.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7681 -0.4009 0.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9200 -0.8462 -1.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3765 0.4024 -1.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5086 -1.2760 -0.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2639 0.0313 0.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 7 1 0 0 0 0 1 13 1 0 0 0 0 2 4 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 18 2 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 4 24 1 0 0 0 0 5 6 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 9 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 15 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 16 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 19 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 20 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 21 2 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 19 22 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 23 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 M END > 70481669 > 1.6 > 1 66 62 8 7 59 24 43 2 25 5 26 71 14 47 27 33 70 57 73 23 60 65 12 64 49 20 52 69 44 3 34 29 6 56 45 31 54 15 74 13 30 35 63 19 46 18 40 61 21 53 36 68 9 50 76 38 11 16 39 41 58 72 4 37 55 75 28 51 67 17 77 32 22 42 10 48 > 12 1 -0.81 13 0.27 17 -0.3 18 0.04 2 0.05 21 0.08 3 -0.57 4 0.53 50 0.15 51 0.15 56 0.15 7 0.27 > 15 > 9 1 1 cation 1 22 hydrophobe 1 23 hydrophobe 3 11 15 19 hydrophobe 3 14 16 20 hydrophobe 3 2 3 18 cation 3 5 6 9 hydrophobe 3 8 10 12 hydrophobe 5 2 3 17 18 21 rings > 23 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0433770500000001 > 15.7388 > 45.698 > 10076449 9 18410291411011525733 10165383 225 17132114641253983494 11315181 36 13334744518580864734 13073987 5 18336543799731646410 14118638 360 18261394391854973098 14150022 121 17703796868752235081 14170010 4 18339640140302261729 14251764 46 16298104293570565347 15131766 46 15049449519083380562 15849732 13 17988924483884055559 18006028 8 18410292514991953717 18335252 98 18272090470433303846 20238998 120 18411698781927886953 20721686 146 16414650229188423385 21304253 13 18202001049422314329 21403212 168 11167945757677846209 21792934 111 18410849988409002872 21792961 116 17968089803304565007 232437 2 17632577158319465183 283562 15 18336266721814626763 335352 9 18410854391546825911 33684 2 9223232944824620322 4325135 7 18131914862621281710 5219985 9 18408599267159272065 67123 10 17846780719349998386 9663363 56 18409165515895347151 > 458.39 30.13 2.38 0.86 20.44 2.84 -0.04 -11.95 0.43 -1.75 -0.32 0.07 0.27 0.01 > 865.607 > 286.8 > 2 5 10 $$$$