41693 -OEChem-03112017353D 57 59 0 0 0 0 0 0 0999 V2000 -6.6212 -0.8280 -1.2347 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0411 -1.3101 2.3171 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7555 -2.6027 -1.1427 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8189 0.1250 0.0552 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3449 -0.4328 -0.3073 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0231 -0.6886 0.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4710 0.6144 0.8544 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0835 -1.1439 -0.8894 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0142 0.5244 1.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3889 -1.1766 -0.4705 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1627 -1.7816 1.3152 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2395 0.0940 0.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9081 0.9041 -0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1092 -1.4342 -0.9654 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1123 0.3111 -0.8355 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4918 -0.9945 -1.4385 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6775 1.8557 -1.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6774 1.2335 0.9364 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5792 0.3033 -0.4823 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2256 -2.2691 3.3536 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2531 -2.1045 -2.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2164 3.1364 -1.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2163 2.5143 1.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2514 1.1149 0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9857 3.4657 0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6404 0.8035 0.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9768 -0.2338 -0.3735 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0184 0.9220 1.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5223 1.4473 0.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1866 -0.4651 -1.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3528 -2.1399 -1.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1615 -0.1671 2.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3319 1.5163 1.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9718 -1.4444 -1.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5516 -1.9740 0.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5425 -2.7234 0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1936 -2.0062 1.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5110 -0.8344 0.9228 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4619 0.9074 1.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8747 1.2810 -1.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9058 -0.4501 -1.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3889 -0.1586 -2.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0839 -0.6736 -0.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0807 1.6090 -2.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8746 0.5017 1.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9095 -1.8457 4.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6683 -3.1857 2.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2728 -2.4914 3.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7070 -2.4549 -3.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4073 -2.9619 -1.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2340 -1.7450 -2.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0372 3.8770 -1.8249 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8172 2.7701 1.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7771 1.8987 0.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4059 4.4627 0.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3566 1.3151 1.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9537 -0.6711 -0.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 27 1 0 0 0 0 2 11 1 0 0 0 0 2 20 1 0 0 0 0 3 14 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 15 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 15 19 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 21 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 22 1 0 0 0 0 17 44 1 0 0 0 0 18 23 2 0 0 0 0 18 45 1 0 0 0 0 19 24 2 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 25 2 0 0 0 0 22 52 1 0 0 0 0 23 25 1 0 0 0 0 23 53 1 0 0 0 0 24 26 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 26 27 2 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 M END > 41693 > 1 > 1 18 10 22 2 23 31 27 12 32 11 16 9 7 28 34 36 30 17 3 15 20 33 25 21 13 5 29 35 26 8 6 4 19 24 14 > 32 1 -0.08 10 0.27 11 0.28 12 0.27 13 0.12 14 0.57 15 0.18 16 0.06 17 -0.15 18 -0.15 19 -0.14 2 -0.56 20 0.28 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.11 3 -0.57 4 -0.81 44 0.15 45 0.15 5 -0.48 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 0.3 9 0.27 > 10.2 > 7 1 2 acceptor 1 21 hydrophobe 1 3 acceptor 1 4 cation 5 1 19 24 26 27 rings 6 13 17 18 22 23 25 rings 6 4 6 7 8 9 10 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000A2DD00000001 > 88.852 > 35.522 > 10165383 225 16950574276792658950 10366900 7 17530975639598263437 12107698 1 18340772537476596173 12166972 35 18059297560744743436 13533116 47 18131918156302301613 13540713 4 18119549844897054690 13955234 65 17822280263256753515 14068700 675 17559967511261038766 14170010 4 18273216392062656004 14461889 52 17531529901586946993 15183329 4 16128665163138630025 15439362 3 18271247231293973524 17844677 252 18342183215981355677 18681886 176 18201438039048888342 20157964 124 18341896315785658525 20554085 129 17385726915680372178 21033648 29 17532099478274446372 22149856 69 17918002685526548835 23081809 10 17418091019364735261 23522609 53 17345497997461081001 23559900 14 18202561765565415031 239999 70 18408324380124394767 249057 3 18272094881180308982 25223398 141 16987437491325563137 3004659 81 18131071502558345695 34797466 226 18410293632005314757 376196 1 18051405468782710760 4073 2 18338800121971924939 4340502 62 17821722858343448867 46194498 28 18342742879530298836 5104073 3 17749944441981597881 513532 50 18260545611094493962 6086070 43 18116988884436225797 70251023 43 18269281166272979600 9981440 41 17766560532251723192 > 537.8 16.97 3 2.01 42.86 1.46 -1.3 3.48 4.79 -6.57 0.06 -2.7 -1.6 0.09 > 1108.006 > 309.7 > 2 5 10 $$$$