60260210 -OEChem-04162407173D 57 58 0 1 0 0 0 0 0999 V2000 -2.3314 2.0460 -0.0563 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0597 2.1393 -0.1358 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6724 -2.4444 -0.1260 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6937 -0.5550 -0.2412 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1258 -0.0979 0.3517 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8430 -1.5205 0.4816 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2410 -2.2820 1.7118 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7909 -2.0207 1.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5026 0.2962 0.5418 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1026 0.9562 -0.7262 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6256 1.1744 1.7866 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1167 0.8383 0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9246 0.0974 -1.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5888 1.3097 -0.5697 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6143 -1.2580 -1.9326 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7295 0.3037 -0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3252 1.0715 0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7313 0.6455 0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0468 -0.7123 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7466 1.6001 0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0775 1.1970 -0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3777 -1.1154 -0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3930 -0.1607 -0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6233 2.5609 1.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5757 -3.3541 -0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2139 -0.7153 -1.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9238 -2.0408 -0.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6069 -3.2931 1.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6852 -1.7529 2.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2891 -1.3329 2.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1814 -2.8578 1.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0908 -0.6057 0.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5861 1.9040 -0.9204 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2184 2.1777 1.6273 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6730 1.2879 2.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0936 0.7326 2.6365 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3164 0.6474 -2.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8587 -0.0554 -2.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0145 1.6632 -1.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7205 2.1149 0.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1763 0.4523 -0.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6991 -1.1547 -1.8379 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4226 -1.8115 -2.8582 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2540 -1.8741 -1.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6276 -0.6806 -0.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1723 2.0739 0.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2420 -1.4320 0.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5113 2.6615 0.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3952 3.3063 0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0852 1.7161 1.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8570 3.0193 1.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9934 -4.3646 -0.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9029 -3.2395 -0.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0501 -3.2871 0.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2572 -1.0326 -1.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1779 0.2324 -2.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6556 -1.4837 -2.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 21 1 0 0 0 0 2 24 1 0 0 0 0 3 22 1 0 0 0 0 3 25 1 0 0 0 0 4 23 1 0 0 0 0 4 26 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 16 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 17 2 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 22 1 0 0 0 0 19 47 1 0 0 0 0 20 21 2 0 0 0 0 20 48 1 0 0 0 0 21 23 1 0 0 0 0 22 23 2 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 M END > 60260210 > 1 > 3 27 70 13 76 64 75 87 91 63 120 121 58 85 86 17 115 104 50 20 57 107 71 114 123 66 26 78 52 54 18 21 103 127 79 69 11 55 108 46 42 95 116 32 19 61 59 37 56 65 28 10 88 83 73 110 109 23 119 72 36 84 43 16 81 97 90 126 67 111 45 51 98 31 12 62 22 33 44 94 40 99 25 101 49 82 92 77 35 68 93 15 8 117 74 53 7 118 6 24 39 112 48 102 47 5 124 29 14 89 9 122 96 34 105 60 125 41 113 80 30 38 106 100 2 4 1 > 30 1 -0.57 12 0.62 16 -0.14 17 -0.18 18 0.03 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 0.08 23 0.08 24 0.28 25 0.28 26 0.28 27 0.1 28 0.1 29 0.1 3 -0.36 30 0.1 31 0.1 4 -0.36 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.51 6 0.05 7 -0.2 8 -0.2 9 0.3 > 10.6 > 7 1 1 acceptor 1 14 hydrophobe 1 15 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 6 18 19 20 21 22 23 rings > 26 > 0 > 2 > 1 > 0 > 0 > 1 > 1 > 03977F7200000003 > 101.0923 > 35.532 > 10366900 7 18342736316798995592 105312 117 16878208802561690631 10595046 47 18201715159166202693 10693767 8 18058454197748344030 10835480 77 18337105760661330904 11089746 13 17918274255638527656 11315181 36 17989208157172053377 12107183 9 17551523141015028161 12166972 35 14907898327340577905 12236239 1 17704070702691708605 12596602 18 16056592162457049010 12788726 201 17487912102770790841 13533116 47 18340204081543750283 13668630 136 17561082496991175855 14617045 38 18335717004640035658 15183329 4 18411131403772577421 15196674 1 18337115660945531114 15250474 111 18130496449440111279 15880784 105 17346880069747520946 17857418 61 18341607083955306951 19489759 90 15554446271988950465 20511986 3 18059839684581016901 20645477 70 18131351891108446462 21033648 29 17676762090102326917 21859007 373 17097189659156055012 23559900 14 18335703870772449840 29717793 49 17847063264100477348 300161 21 18335416889331083169 3004659 81 18333449820501130112 3545911 37 18261117365319408840 3633792 109 18336540522386892861 4015057 19 18340764944401977161 4073 2 18334580178230481409 5104073 3 18409453613379183426 5283173 99 18186793665311814021 59755656 215 18261676982873905476 59755656 520 18260828199111370915 9709674 26 18338805502595320878 > 506.61 16.64 2.81 1.46 1.52 1.32 0.16 -4.02 4.67 2.23 -0.72 -2.08 0.37 1.21 > 1032.084 > 296.7 > 2 5 10 $$$$