50989067 -OEChem-05052407333D 85 86 0 1 0 0 0 0 0999 V2000 -0.4178 3.7669 -2.0318 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6176 1.0661 -0.9397 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8015 -0.3805 0.9591 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3407 -2.6440 1.9618 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8089 -0.1662 -2.6354 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2684 -2.7107 1.0263 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3976 -0.8529 -2.9369 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0203 1.2867 2.5314 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4079 0.0143 1.3155 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3286 -2.4917 -1.5243 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8523 0.4025 1.4598 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2393 3.3211 -0.8404 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6344 2.8090 -1.2506 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5284 2.2827 -0.1085 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6527 2.2633 -0.1569 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1365 2.6779 0.0243 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8303 1.6568 -0.6809 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8738 3.4002 0.8812 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8907 1.5765 0.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8407 0.1481 -0.5301 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2850 3.9820 0.8133 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7631 0.6847 0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3815 -0.3694 1.1426 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5664 -0.5235 0.3839 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0186 -0.6180 -1.5156 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0216 5.0622 -2.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8259 -1.7971 0.9304 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1512 0.6191 -1.2231 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5175 -1.9464 -1.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4549 -2.0111 0.4312 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2604 -2.6157 -0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3264 -1.8319 1.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6866 -0.6095 2.5812 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4350 -2.1787 0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3450 -1.8979 -2.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5086 0.5052 1.7223 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2790 -4.0142 1.5903 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9310 -2.6760 -2.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7229 -2.7210 -1.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2144 0.4246 3.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3235 -3.2559 -3.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4191 0.3625 4.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3442 4.1664 -0.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1870 3.6036 -1.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5067 2.0291 -2.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9777 1.5157 0.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2239 2.0115 0.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5865 2.8443 -0.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9561 1.9162 -1.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7075 2.0974 -0.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3768 4.2338 0.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5378 3.0266 1.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9775 3.7879 1.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6622 1.5028 1.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7648 3.9293 1.7763 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3402 4.2023 1.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8788 4.8316 0.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9689 1.2792 -1.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1747 -0.1226 2.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6028 5.3978 -3.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0565 5.0592 -2.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1034 5.7779 -1.5865 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1916 -2.1625 -0.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1969 0.9176 -1.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5448 1.2578 -1.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0379 -0.3994 -1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6030 1.0062 1.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9921 -3.6120 0.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9202 -1.4702 1.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1106 -3.4089 -1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4399 -1.3967 2.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7814 -1.0401 3.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3892 -2.0515 0.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8582 -4.1973 0.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2461 -4.3482 1.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7220 -4.6030 2.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6830 -3.2236 -1.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5677 1.2657 3.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2987 -3.7521 -3.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5856 -3.9987 -3.9471 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3812 -2.4734 -4.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2084 -0.2608 0.7798 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5302 0.9868 1.9373 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1021 -0.4571 3.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7404 1.1417 4.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 26 1 0 0 0 0 2 15 1 0 0 0 0 2 58 1 0 0 0 0 3 23 1 0 0 0 0 3 36 1 0 0 0 0 4 27 1 0 0 0 0 4 37 1 0 0 0 0 5 25 2 0 0 0 0 6 30 2 0 0 0 0 7 35 2 0 0 0 0 8 36 2 0 0 0 0 9 24 1 0 0 0 0 9 33 1 0 0 0 0 9 67 1 0 0 0 0 10 29 1 0 0 0 0 10 35 1 0 0 0 0 10 70 1 0 0 0 0 11 36 1 0 0 0 0 11 82 1 0 0 0 0 11 83 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 43 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 16 19 1 0 0 0 0 16 21 1 0 0 0 0 16 48 1 0 0 0 0 17 20 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 22 2 0 0 0 0 19 54 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 23 1 0 0 0 0 22 28 1 0 0 0 0 23 27 1 0 0 0 0 23 59 1 0 0 0 0 24 30 1 0 0 0 0 25 29 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 32 1 0 0 0 0 27 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 31 68 1 0 0 0 0 32 34 2 3 0 0 0 32 69 1 0 0 0 0 33 40 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 34 39 1 0 0 0 0 34 73 1 0 0 0 0 35 38 1 0 0 0 0 37 74 1 0 0 0 0 37 75 1 0 0 0 0 37 76 1 0 0 0 0 38 39 2 0 0 0 0 38 41 1 0 0 0 0 39 77 1 0 0 0 0 40 42 2 0 0 0 0 40 78 1 0 0 0 0 41 79 1 0 0 0 0 41 80 1 0 0 0 0 41 81 1 0 0 0 0 42 84 1 0 0 0 0 42 85 1 0 0 0 0 M END > 50989067 > 1 > 1 9 10 8 7 5 4 6 11 3 2 > 51 1 -0.56 10 -0.54 11 -0.8 12 0.28 15 0.28 16 0.14 17 0.14 19 -0.29 2 -0.68 20 -0.12 22 -0.28 23 0.42 24 0.11 25 0.54 26 0.28 27 0.42 28 0.14 29 0.12 3 -0.43 30 0.54 31 -0.14 32 -0.29 33 0.51 34 -0.15 35 0.62 36 0.78 37 0.28 38 -0.12 39 -0.15 4 -0.56 40 -0.29 41 0.14 42 -0.3 5 -0.57 54 0.15 58 0.4 6 -0.57 67 0.4 68 0.15 69 0.15 7 -0.57 70 0.37 73 0.15 77 0.15 78 0.15 8 -0.57 82 0.37 83 0.37 84 0.15 85 0.15 9 -0.87 > 8.8 > 14 1 1 acceptor 1 10 donor 1 11 donor 1 2 acceptor 1 2 donor 1 4 acceptor 1 42 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 cation 1 9 donor 6 20 24 25 29 30 31 rings > 42 > 6 > 0 > 2 > 1 > 0 > 1 > 824 > 030A080B00000001 > 119.5483 > 71.071 > 10256941 240 17102831124638265460 11578080 2 16988268872793411822 11828532 37 17750533913168058155 12422481 6 18343868835245315922 131258 38 17895195545416723522 13560911 23 18189900987971932923 14395042 24 17986101045467512631 14725015 67 17400086270560285341 14950920 106 17969775474715483082 15264996 154 17901128595732611726 15968369 153 17988929942471087793 18393751 57 18131346376418787879 19319366 153 17183078366832602173 1979834 28 17987253156957518335 20764821 26 18127678542771568556 21033648 29 17846504746194882083 354706 109 18124858089182384945 50009960 94 17897152735800569915 6004065 56 18202007638539994657 > 802.44 14.88 5.62 3.51 0.44 3.28 0.51 -2.46 19.67 -2 -2.99 2.92 -0.94 0.15 > 1643.214 > 457 > 2 5 10 $$$$