60157036 -OEChem-04262414193D 83 87 0 1 0 0 0 0 0999 V2000 -4.6123 -1.0513 0.1871 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8367 -0.3607 -1.5622 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3140 1.3918 -1.8507 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1822 1.2530 1.4364 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8204 -1.0166 -0.4804 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7875 4.6603 0.1926 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5454 -0.2706 1.1149 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7522 3.1113 -1.2464 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3070 1.2173 0.2447 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2848 0.2285 0.7410 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8101 0.5643 0.3687 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7267 2.3481 1.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6781 1.2227 0.8541 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3850 1.8967 0.9861 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8926 -0.5556 0.8361 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8986 2.1971 0.8315 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8816 -2.1161 0.7987 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4271 -1.7842 1.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7036 0.6037 -1.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0015 1.0194 1.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0375 -3.3409 -0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5061 2.7509 -0.5382 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3647 -1.3795 1.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5137 -3.6899 -0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3688 -3.1105 -1.4488 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7256 3.6280 -0.4696 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0574 -1.9055 0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6406 -0.4354 -2.9778 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0919 -3.1413 -0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0450 3.7450 -1.3684 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9299 -3.0029 -1.5267 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3478 -1.6923 -1.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0318 3.2620 -0.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2673 1.7499 -0.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2715 1.3035 0.6939 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5369 -0.1786 0.6237 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5673 -0.6649 -0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7522 -1.0637 1.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8133 -2.0364 -0.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9982 -2.4352 1.2981 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0287 -2.9216 0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3181 1.3587 -0.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3776 0.1547 1.8354 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3109 2.4130 2.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9232 3.3067 0.6729 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5204 1.4278 0.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8926 0.5293 1.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6123 1.8715 2.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9638 2.7310 0.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6723 2.9614 1.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3374 -2.3181 1.7766 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8535 -2.6315 1.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5484 -4.2003 0.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3029 3.3905 -0.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3581 1.9422 -1.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1518 -1.0027 2.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1021 -2.1722 2.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6180 -4.6222 -0.8454 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0056 -3.8335 0.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0559 -2.9111 -0.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2874 -2.9769 -1.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5175 -3.9854 -2.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7969 -2.2519 -1.9745 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9955 -1.2931 -3.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1446 0.4720 -3.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5952 -0.5807 -3.4922 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6137 2.2431 -1.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5770 -4.0312 -0.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4216 3.5216 -2.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9199 4.8303 -1.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1963 -3.7630 -2.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9877 -1.1150 -2.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6571 3.5277 0.6858 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9837 3.7886 -0.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3234 1.2148 -0.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6348 1.4785 -1.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2164 1.8489 0.5752 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8998 1.5620 1.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1840 0.0145 -0.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9446 -0.6968 1.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6151 -2.4153 -0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3854 -3.1243 1.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2193 -3.9895 0.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 17 1 0 0 0 0 2 19 1 0 0 0 0 2 28 1 0 0 0 0 3 19 2 0 0 0 0 4 20 2 0 0 0 0 5 27 1 0 0 0 0 5 32 1 0 0 0 0 6 26 2 0 0 0 0 7 15 1 0 0 0 0 7 20 1 0 0 0 0 7 23 1 0 0 0 0 8 26 1 0 0 0 0 8 30 1 0 0 0 0 8 67 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 42 1 0 0 0 0 10 11 1 0 0 0 0 10 43 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 16 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 18 2 0 0 0 0 16 20 1 0 0 0 0 16 22 1 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 21 53 1 0 0 0 0 22 26 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 27 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 27 29 2 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 1 0 0 0 0 29 68 1 0 0 0 0 30 33 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 31 32 2 0 0 0 0 31 71 1 0 0 0 0 32 72 1 0 0 0 0 33 34 1 0 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0 34 35 1 0 0 0 0 34 75 1 0 0 0 0 34 76 1 0 0 0 0 35 36 1 0 0 0 0 35 77 1 0 0 0 0 35 78 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 37 79 1 0 0 0 0 38 40 2 0 0 0 0 38 80 1 0 0 0 0 39 41 2 0 0 0 0 39 81 1 0 0 0 0 40 41 1 0 0 0 0 40 82 1 0 0 0 0 41 83 1 0 0 0 0 M END > 60157036 > 1.4 > 1 23 85 89 99 48 77 65 4 78 125 67 38 96 52 79 97 70 103 6 28 93 43 76 59 32 53 12 19 14 54 60 20 126 118 64 72 3 62 86 44 95 111 2 45 119 33 11 115 84 122 30 108 74 121 109 31 71 41 36 100 73 57 120 91 90 81 82 13 40 98 94 5 83 107 9 63 92 35 18 49 68 37 87 80 101 16 116 17 7 15 47 10 112 26 127 50 21 128 34 22 25 55 46 29 27 24 56 113 102 69 58 51 88 106 123 39 61 66 8 75 124 110 42 117 105 104 114 > 50 1 -0.56 10 0.38 11 0.2 12 -0.2 13 -0.2 15 -0.03 16 0.06 17 0.42 18 -0.29 19 0.66 2 -0.43 20 0.57 22 0.06 23 0.48 26 0.57 27 -0.04 28 0.28 29 -0.15 3 -0.57 30 0.3 31 -0.15 32 -0.01 35 0.14 36 -0.14 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 -0.15 41 -0.15 42 0.1 44 0.1 45 0.1 46 0.1 47 0.1 5 -0.28 52 0.15 6 -0.57 67 0.37 68 0.15 7 -0.47 71 0.15 72 0.15 79 0.15 8 -0.73 80 0.15 81 0.15 82 0.15 83 0.15 9 -0.19 > 15.8 > 11 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 3 21 24 25 hydrophobe 5 5 27 29 31 32 rings 6 1 10 11 15 17 18 rings 6 36 37 38 39 40 41 rings 6 7 11 14 15 16 20 rings > 41 > 4 > 0 > 0 > 0 > 0 > 1 > 4 > 0395EC6C00000001 > 93.5343 > 55.845 > 12166972 35 17458635462882710108 12422481 6 18202561770192262830 13811026 1 18411692210606013042 14117953 113 18340773624192830612 14394314 77 18412267272257335952 14840074 17 18201151066730134948 15001296 14 18408880759374108392 20764821 26 18337688472280890764 23559900 14 18412821391234958609 23569914 152 18122309503392787535 23576562 1 18113891689884154205 3680242 22 18335150773347450616 4144715 1 18042134317416135355 > 798.58 14.79 5.39 1.7 7.45 1.77 -0.83 -5.42 3.13 0.93 -1.19 -0.4 -0.18 -1.78 > 1698.064 > 441.1 > 2 5 10 $$$$