11552274 -OEChem-12282219393D 52 53 0 1 0 0 0 0 0999 V2000 0.4133 2.9189 2.5473 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6255 4.2784 -1.0818 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3095 -2.4538 -0.8337 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5837 -3.1470 0.3706 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5352 -1.4088 0.4628 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2698 -3.1401 1.0857 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0685 1.9830 0.3629 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3292 2.4457 -0.1647 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1444 1.9204 -0.7559 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9357 1.4604 -1.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5770 2.8540 1.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3023 3.8681 -0.7532 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3182 1.0263 -0.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5572 0.2273 -0.5894 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2701 -0.3119 -0.7863 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7754 -0.8989 -0.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4200 1.5622 0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 0.2465 -0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3537 -1.1374 -0.4863 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3495 -2.0378 0.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5038 0.7367 0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4711 -0.8922 0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4707 -0.6130 0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6975 -2.0343 0.5332 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7650 -3.3590 0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5289 -4.0939 -0.6947 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0714 0.9755 0.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0243 2.4699 0.6862 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7284 1.5722 -1.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5125 2.9321 -0.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2165 1.1604 -1.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7279 1.9595 -1.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8108 3.8739 1.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4766 2.4325 1.9823 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7033 3.9094 -1.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8997 4.5982 -0.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4115 -0.7222 -1.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7305 -0.9108 -0.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4611 2.6131 0.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5072 1.1319 -0.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5911 2.0090 2.8408 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1491 4.2621 -0.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3716 1.1518 1.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5222 -0.8754 0.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3618 -2.3004 0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2070 -2.9542 1.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3315 -3.3223 1.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7123 -3.1257 0.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8302 -4.3709 -0.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5270 -4.4855 -0.9149 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0976 -3.6369 -1.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8882 -4.9232 -0.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 41 1 0 0 0 0 2 12 1 0 0 0 0 2 42 1 0 0 0 0 3 19 1 0 0 0 0 3 25 1 0 0 0 0 4 20 1 0 0 0 0 4 26 1 0 0 0 0 5 23 1 0 0 0 0 5 45 1 0 0 0 0 6 24 1 0 0 0 0 6 46 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 28 1 0 0 0 0 9 13 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 14 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 37 1 0 0 0 0 16 20 1 0 0 0 0 16 38 1 0 0 0 0 17 21 2 0 0 0 0 17 39 1 0 0 0 0 18 22 2 0 0 0 0 18 40 1 0 0 0 0 19 23 2 0 0 0 0 20 24 2 0 0 0 0 21 23 1 0 0 0 0 21 43 1 0 0 0 0 22 24 1 0 0 0 0 22 44 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 M END > 11552274 > 1 > 1 86 94 76 118 13 55 106 62 133 97 57 68 85 135 131 139 123 141 124 27 63 91 26 95 79 116 128 111 44 15 18 50 89 90 146 119 112 25 84 66 20 45 33 24 69 75 105 21 99 98 144 16 47 136 101 73 103 78 59 122 29 117 142 120 110 37 137 92 28 87 56 19 114 43 71 60 96 48 129 12 65 30 82 77 102 35 115 22 52 11 121 125 143 61 31 100 9 67 138 126 107 147 88 8 32 74 36 51 41 58 42 113 93 130 104 145 40 64 39 10 140 38 72 2 80 132 17 134 127 4 5 108 70 109 54 49 46 7 53 3 34 81 83 23 6 14 > 34 1 -0.68 10 0.14 11 0.28 12 0.28 13 -0.14 14 -0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.68 20 0.08 21 -0.15 22 -0.15 23 0.08 24 0.08 25 0.28 26 0.28 3 -0.36 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.4 42 0.4 43 0.15 44 0.15 45 0.45 46 0.45 5 -0.53 6 -0.53 9 0.14 > 9 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 4 7 8 9 10 hydrophobe 6 13 15 17 19 21 23 rings 6 14 16 18 20 22 24 rings > 26 > 2 > 0 > 0 > 0 > 0 > 1 > 5 > 00B0461200000001 > 92.9145 > 55.823 > 10616163 171 18338520841016789887 1100329 8 18194400233240592204 12107183 9 18339090272603433657 12506688 2 18413106160557164137 12553582 1 18338515240088805022 12633257 1 18201452397614993831 12788726 201 17845100566825032473 13004483 165 17973999557802365432 13122387 1 17329145767578363411 13140716 1 18342738571736304269 13533116 47 18126844027064250191 138480 1 18408322181269951012 14081887 123 18127392472258900946 14117953 113 17978791212127058861 14251757 5 16324016140574382574 14787075 74 18129092510878592972 15927050 60 17907020926196009756 19930381 70 18265053531644204123 20291156 8 18337389331697516028 20600515 1 18055357937837471397 20764821 26 16536511722012341543 20775530 9 18336538305455683366 21033648 29 15339123390629963025 21421861 104 18268732587465279729 21796203 349 17974891364816508178 22113638 7 18411412895375730607 2255824 54 18336271252995087732 23559900 14 18337379535462942573 3027735 51 16680050126171917949 3052486 1 16607153136641969316 314173 41 18411145714160515708 392239 28 18059276735118161000 463206 1 18333737892210140346 6433294 58 18337677524172019007 7097593 13 18410015399238243927 > 499.85 9.09 5.6 1.21 4.81 0.22 -0.5 -6.13 -1 -3.06 0.05 -0.25 0.9 -1.39 > 1041.412 > 285.1 > 2 5 10 $$$$