44492817 -OEChem-04232406143D 73 75 0 1 0 0 0 0 0999 V2000 -0.3749 1.6615 9.2687 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7079 1.7365 3.0815 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4771 -1.0333 0.4857 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6506 -3.2063 -2.3990 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3676 -5.2536 -2.9697 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6763 3.1235 2.6554 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9003 0.9439 2.8437 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0073 3.4844 -4.1767 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2084 -3.5659 -1.0340 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6777 0.9156 2.4492 N 0 0 1 0 0 0 0 0 0 0 0 0 0.1789 1.1781 -4.5977 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0228 2.6847 -6.3454 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3397 -2.5712 1.0438 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8227 -1.1144 1.0901 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4589 -3.0966 -0.4102 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7002 -0.5560 2.5069 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0189 -5.0089 -1.0160 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5507 -3.5238 1.9459 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6734 -2.7754 -1.7842 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3806 -0.4969 -0.7697 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 -1.3237 -1.8909 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0955 -5.5863 -2.4251 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3815 -5.3132 -0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0119 1.5154 2.7298 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3804 -0.7619 -3.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2718 0.8889 -0.9205 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4026 1.7153 4.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2475 0.6194 -3.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1963 1.4438 -2.1972 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.6530 5.6023 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3010 2.7610 5.4237 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6255 0.6363 6.9761 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5414 2.7444 6.7974 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0589 2.5361 -4.9552 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0781 1.6820 7.5737 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0960 3.9679 -6.9985 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6362 3.9577 -8.3346 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5628 4.3379 -7.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3656 -2.5446 1.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5601 -0.5024 0.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1849 -3.9189 -0.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8922 -2.3161 -1.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5424 -0.8852 3.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2081 -0.9383 2.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7481 -5.4734 -0.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5254 -3.4275 1.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8511 -4.5642 1.7925 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7391 -3.2945 3.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0223 -6.6789 -2.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6754 -5.2331 -3.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5522 -4.7853 0.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4561 -6.3863 -0.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2166 -5.0764 -1.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9789 2.6004 2.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3454 1.2774 3.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7462 1.1270 2.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4382 -1.4002 -4.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2496 1.5441 -0.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1058 2.5202 -2.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4147 -5.6584 -3.8526 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4122 -0.1736 5.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6747 3.5958 4.8377 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2251 0.5176 -5.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9915 -0.1984 7.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0920 3.5653 7.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0062 1.8469 -6.9192 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3727 4.7223 -6.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2098 3.2137 -9.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6939 3.7084 -8.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5800 4.9376 -8.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0773 4.3769 -6.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0855 3.6016 -7.7967 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6645 5.3189 -7.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 6 2 0 0 0 0 2 7 2 0 0 0 0 2 10 1 0 0 0 0 2 27 1 0 0 0 0 3 14 1 0 0 0 0 3 20 1 0 0 0 0 4 19 2 0 0 0 0 5 22 1 0 0 0 0 5 60 1 0 0 0 0 8 34 2 0 0 0 0 9 15 1 0 0 0 0 9 17 1 0 0 0 0 9 19 1 0 0 0 0 10 16 1 0 0 0 0 10 24 1 0 0 0 0 11 28 1 0 0 0 0 11 34 1 0 0 0 0 11 63 1 0 0 0 0 12 34 1 0 0 0 0 12 36 1 0 0 0 0 12 66 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 13 39 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 20 26 1 0 0 0 0 21 25 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 28 2 0 0 0 0 25 57 1 0 0 0 0 26 29 2 0 0 0 0 26 58 1 0 0 0 0 27 30 2 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 29 59 1 0 0 0 0 30 32 1 0 0 0 0 30 61 1 0 0 0 0 31 33 2 0 0 0 0 31 62 1 0 0 0 0 32 35 2 0 0 0 0 32 64 1 0 0 0 0 33 35 1 0 0 0 0 33 65 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 67 1 0 0 0 0 37 68 1 0 0 0 0 37 69 1 0 0 0 0 37 70 1 0 0 0 0 38 71 1 0 0 0 0 38 72 1 0 0 0 0 38 73 1 0 0 0 0 M END > 44492817 > 1.2 > 1 99 10 73 127 90 38 138 124 83 96 43 141 54 89 12 30 69 135 112 132 119 18 129 102 78 77 95 103 115 62 97 63 11 59 139 40 104 23 134 93 39 64 110 41 101 33 118 86 25 133 111 91 29 125 66 82 76 122 75 68 126 121 85 24 28 114 70 16 44 130 87 36 79 117 27 120 21 71 45 8 131 47 72 60 81 9 35 137 92 53 80 50 14 140 116 17 84 88 55 105 61 32 31 65 46 108 42 4 106 6 123 15 113 51 98 74 13 136 100 52 142 22 128 5 3 49 67 34 109 48 58 7 19 94 26 56 57 107 37 2 20 > 43 1 -0.18 10 -0.85 11 -0.55 12 -0.73 14 0.28 15 0.3 16 0.36 17 0.3 19 0.54 2 1.45 20 0.08 21 0.09 22 0.28 24 0.36 25 -0.15 26 -0.15 27 -0.01 28 0.12 29 -0.15 3 -0.36 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.69 35 0.18 36 0.3 4 -0.57 5 -0.68 57 0.15 58 0.15 59 0.15 6 -0.65 60 0.4 61 0.15 62 0.15 63 0.37 64 0.15 65 0.15 66 0.37 7 -0.65 8 -0.57 9 -0.66 > 11 > 12 1 11 donor 1 12 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 36 37 38 hydrophobe 6 20 21 25 26 28 29 rings 6 27 30 31 32 33 35 rings > 38 > 3 > 0 > 0 > 0 > 0 > 1 > 3 > 02A6E81100000001 > 105.1331 > 60.966 > 10190206 1 15096662488176641206 10411042 1 15157195090899825287 10675989 125 15897194814826662024 10904742 90 15673130850571963573 11103572 95 15242750169900777347 11505856 67 16310974124903712084 1200032 147 15671163764646550121 12013929 29 14965512560348573692 12522641 68 15604170671442632254 12677640 9 15667785115395534964 12788726 201 15516360399734954822 12977781 61 16613843459313777986 13165054 189 15675102249551786071 13248334 5 15464845883350639982 13540713 5 14664592823431297806 13782708 43 15454152333811286291 14150023 24 15602199143576692413 14294032 229 15885930391568001687 14347332 77 15375897810629844754 14394314 77 15452170786262307152 14400156 350 14957055129822938724 14790565 3 15604452029990423891 15064981 194 15808528054354101892 15297060 5 15749413941179163629 15392192 104 15816405960572882077 15419008 42 16110837775831407770 15439362 3 15675946699924239474 15664445 248 15610935798768510994 15890870 6 15602761024052342636 15927050 60 15600227770752334142 19311894 1 15450483096142965248 20505436 4 15234029810136806281 21033648 144 15164504369781614932 21133410 127 15312844959769415988 21133410 62 16178667636186858069 21987440 362 15961647121769976546 23522609 53 15731413716388852496 23729398 52 15753644711314302702 3610482 184 16020489646898908048 4058900 60 15967279915364790629 44880568 143 15884525267026598168 4516262 110 15387712995489924236 5385378 56 15599106148664275041 6009941 240 15674540536184736152 6698420 124 15892404302900070761 6700243 42 16965420041888991858 9849439 229 15169565546184284317 9896288 288 15811620993221578391 > 732.6 19.76 8.36 1.28 11.16 10.65 -0.2 -38.58 -0.45 -14.59 -0.7 0.09 0.38 -0.71 > 1508.172 > 422.8 > 2 5 10 $$$$