60187285 -OEChem-04262416353D 83 87 0 1 0 0 0 0 0999 V2000 0.0571 1.1433 -0.0886 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9879 0.3549 -2.3864 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5536 2.7433 -1.1345 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6293 2.1084 -0.1751 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9340 1.8437 -0.6180 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2847 1.8986 1.6978 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7042 -0.8499 0.7526 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2828 2.9521 0.9684 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0713 1.9844 1.0725 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6223 2.1893 0.7841 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2599 2.7356 1.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1867 2.9669 -1.5173 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3953 3.8440 2.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8146 -0.5815 -0.2633 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9218 0.5465 -1.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9040 -1.6293 -0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6310 -0.0901 0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2391 -2.5293 0.7751 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8134 -1.7193 -1.2387 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3690 -2.0116 1.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3831 -0.9918 -1.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5679 2.8404 -2.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0956 3.0395 -2.5779 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4426 1.6094 0.9403 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0127 1.3325 3.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4784 0.6339 1.5193 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9130 -0.0935 1.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6890 -3.7357 1.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9782 -2.5552 -2.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9808 -2.6393 2.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3798 -1.1016 -2.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2886 -4.3746 2.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0280 -2.6580 -3.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4175 -3.8328 2.9574 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2041 -1.9290 -3.1666 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2348 -0.1144 0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4781 1.3666 2.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4165 0.4151 -0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7478 -1.3313 -0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1110 -0.2722 -1.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4421 -2.0187 -1.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6238 -1.4892 -1.5558 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1217 3.6128 0.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2576 1.3619 1.9552 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4678 2.7945 1.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5876 1.3049 1.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 3.1041 0.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2137 3.6040 1.8158 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1738 3.8880 -0.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3070 4.4508 2.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5643 4.5491 2.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 3.2436 3.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7029 0.0612 0.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2939 -0.5860 1.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6728 1.9745 -2.8148 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7853 3.7347 -2.7511 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1970 2.2928 -3.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1356 4.0154 -3.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0958 2.9356 -2.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3740 2.0111 3.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9339 1.1865 3.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5276 0.3602 2.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9650 -0.1212 2.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7286 -0.7937 1.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1933 0.4994 0.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7401 0.5395 1.8962 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8086 -4.1707 0.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8944 -3.1257 -2.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8580 -2.2234 2.9818 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3062 -0.5394 -1.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8674 -5.3038 2.7219 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1080 -3.3030 -4.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8677 -4.3446 3.8041 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9869 -2.0041 -3.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4179 2.6853 -1.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8932 2.2621 1.9479 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3011 0.7161 2.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9885 1.7269 3.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8201 1.3695 0.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8273 -1.7537 0.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0279 0.1425 -1.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0615 -2.9653 -1.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1634 -2.0236 -2.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 17 1 0 0 0 0 2 15 2 0 0 0 0 3 22 1 0 0 0 0 3 75 1 0 0 0 0 4 24 2 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 6 11 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 14 1 0 0 0 0 7 20 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 43 1 0 0 0 0 9 11 1 0 0 0 0 9 44 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 49 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 21 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 20 1 0 0 0 0 18 28 2 0 0 0 0 19 21 1 0 0 0 0 19 29 2 0 0 0 0 20 30 2 0 0 0 0 21 31 2 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 26 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 36 1 0 0 0 0 26 37 1 0 0 0 0 26 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 28 32 1 0 0 0 0 28 67 1 0 0 0 0 29 33 1 0 0 0 0 29 68 1 0 0 0 0 30 34 1 0 0 0 0 30 69 1 0 0 0 0 31 35 1 0 0 0 0 31 70 1 0 0 0 0 32 34 2 0 0 0 0 32 71 1 0 0 0 0 33 35 2 0 0 0 0 33 72 1 0 0 0 0 34 73 1 0 0 0 0 35 74 1 0 0 0 0 36 38 2 0 0 0 0 36 39 1 0 0 0 0 37 76 1 0 0 0 0 37 77 1 0 0 0 0 37 78 1 0 0 0 0 38 40 1 0 0 0 0 38 79 1 0 0 0 0 39 41 2 0 0 0 0 39 80 1 0 0 0 0 40 42 2 0 0 0 0 40 81 1 0 0 0 0 41 42 1 0 0 0 0 41 82 1 0 0 0 0 42 83 1 0 0 0 0 M END > 60187285 > 1 > 1 40 20 53 52 27 38 56 36 28 22 11 37 58 21 46 32 8 31 6 23 39 48 51 17 19 3 29 30 14 15 5 57 18 44 42 24 45 49 50 16 9 47 33 10 12 43 13 55 54 25 26 7 2 35 41 4 34 > 51 1 -0.56 10 0.3 11 0.3 12 0.3 14 -0.24 15 0.71 16 -0.05 17 0.42 19 0.05 2 -0.57 20 -0.15 21 -0.14 22 0.28 24 0.57 25 0.3 26 0.2 27 0.26 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.14 38 -0.15 39 -0.15 4 -0.57 40 -0.15 41 -0.15 42 -0.15 5 -0.66 6 -0.66 67 0.15 68 0.15 69 0.15 7 0.05 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.4 79 0.15 80 0.15 81 0.15 82 0.15 83 0.15 9 0.28 > 8.2 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 37 hydrophobe 1 4 acceptor 1 7 cation 5 7 14 16 18 20 rings 6 18 20 28 30 32 34 rings 6 19 21 29 31 33 35 rings 6 36 38 39 40 41 42 rings > 42 > 4 > 0 > 0 > 0 > 0 > 1 > 1 > 0396629500000001 > 135.4926 > 55.912 > 10940486 97 17120327653043931420 11093857 51 17274830159685862727 11443803 9 18202003287511459260 11763715 3 17537729789499781006 12422481 6 17770771325976828563 12608794 3 17753319066273907812 131258 38 18340751711428422366 13636023 51 17168136879609635530 14068700 675 18118956989086481930 15001296 14 17773309244248986757 15264996 154 18413670205780799495 15297060 5 16772976747431324459 15968369 153 17201351021909883839 18681886 176 17703794725372973694 19315092 285 18411973659702176449 19319366 153 18335702797162176160 21033648 29 16343407420189576787 21133410 52 18335411319735089802 21814621 53 17095806513243191077 23559900 14 17487069847189513151 24941158 1 17313098653063112340 4058900 60 18042696185243337254 469060 322 17755261680271045066 474144 1 18341607135848504783 > 825.92 12.79 5.26 3.45 22.15 0.56 -0.52 0.19 0.21 -6.41 1.73 -1.45 1.28 -6.19 > 1781.706 > 453.6 > 2 5 10 $$$$