46861526 -OEChem-04162409183D 74 77 0 1 0 0 0 0 0999 V2000 3.8452 -3.3608 3.4415 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3571 -0.8998 -0.8934 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8404 0.4551 1.4227 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7427 -0.0282 -0.5568 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5090 0.2305 1.3513 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9878 -0.7114 0.5147 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7756 -3.0783 -1.4482 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6765 2.9654 0.9484 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9241 3.7149 2.0353 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5131 -0.3192 -0.6997 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6729 4.7428 1.6506 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7390 -3.2626 -2.5182 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6102 -2.0044 0.3690 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6679 -1.9037 -0.7236 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1945 -2.4984 1.6718 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5848 -4.6719 -3.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4813 -2.2185 -3.6096 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1561 -3.0904 -1.9594 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4367 -0.6094 0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6679 0.4306 1.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8421 1.7125 1.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4405 -2.6604 2.8699 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5172 -2.8436 1.8425 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8804 -0.8313 -1.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3515 -0.2901 1.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2582 3.4873 -0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2155 -3.1235 3.9104 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2390 -0.7341 -1.4034 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7101 -0.1928 0.9036 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1540 -0.4148 -0.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8924 4.6274 0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2897 3.0860 -1.5047 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1507 0.2147 -0.7386 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6113 5.4378 -0.5874 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9314 0.2675 0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0100 3.9030 -2.3831 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6592 5.0574 -1.9349 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3114 -1.1695 -1.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4157 0.5993 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5716 -0.0152 0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8498 -2.7345 0.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1712 -3.8600 -1.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7525 -5.4374 -2.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5749 -4.8263 -3.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2971 -4.8487 -3.9149 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6797 -1.1942 -3.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4409 -2.2561 -3.9536 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1238 -2.3995 -4.4794 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9058 -3.3136 -2.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3332 -3.7708 -1.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3589 -2.0748 -1.6068 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3127 1.8034 2.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1492 1.8040 0.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3829 -2.4536 2.9714 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3260 -2.8233 1.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1773 -1.0758 -1.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0267 -0.1406 2.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9023 -3.3344 4.9231 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5708 -0.9087 -2.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3592 0.0516 1.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7874 2.1899 -1.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9996 0.9320 -1.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7668 -0.4942 -1.6691 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0386 -0.4612 0.9989 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8377 1.2708 0.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1182 6.3353 -0.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0660 3.6337 -3.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2108 5.6706 -2.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1889 -1.1967 -2.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4389 -1.4317 -1.9778 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4368 -1.9428 -0.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3236 1.6050 0.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2873 0.5951 -0.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6122 -0.0979 0.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 27 1 0 0 0 0 2 14 2 0 0 0 0 3 20 2 0 0 0 0 4 35 1 0 0 0 0 4 40 1 0 0 0 0 5 40 2 0 0 0 0 6 13 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 8 26 1 0 0 0 0 9 11 2 0 0 0 0 10 30 1 0 0 0 0 10 40 1 0 0 0 0 10 63 1 0 0 0 0 11 31 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 15 22 1 0 0 0 0 15 23 2 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 20 21 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 27 2 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 24 28 1 0 0 0 0 24 56 1 0 0 0 0 25 29 2 0 0 0 0 25 57 1 0 0 0 0 26 31 1 0 0 0 0 26 32 2 0 0 0 0 27 58 1 0 0 0 0 28 30 2 0 0 0 0 28 59 1 0 0 0 0 29 30 1 0 0 0 0 29 60 1 0 0 0 0 31 34 2 0 0 0 0 32 36 1 0 0 0 0 32 61 1 0 0 0 0 33 35 1 0 0 0 0 33 38 1 0 0 0 0 33 39 1 0 0 0 0 33 62 1 0 0 0 0 34 37 1 0 0 0 0 34 66 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 36 37 2 0 0 0 0 36 67 1 0 0 0 0 37 68 1 0 0 0 0 38 69 1 0 0 0 0 38 70 1 0 0 0 0 38 71 1 0 0 0 0 39 72 1 0 0 0 0 39 73 1 0 0 0 0 39 74 1 0 0 0 0 M END > 46861526 > 1.2 > 1 70 160 73 8 47 149 25 135 148 59 40 30 72 122 159 85 68 21 139 106 35 157 81 19 107 22 13 102 65 137 112 64 99 147 31 156 26 51 16 136 117 129 105 62 151 76 23 15 58 97 155 141 114 164 113 14 123 28 88 54 133 161 34 93 92 128 132 89 158 103 98 150 69 36 29 42 138 82 153 86 96 43 53 125 27 127 104 134 130 143 100 115 67 48 120 32 119 37 163 5 110 39 74 101 131 63 80 116 83 91 142 90 78 33 66 71 46 126 6 124 145 75 41 146 11 18 52 56 95 61 4 57 108 20 50 60 118 109 12 111 49 152 2 94 24 55 154 121 84 38 7 77 140 144 45 44 9 79 17 10 87 162 3 > 47 1 -0.08 10 -0.55 11 -0.23 12 0.3 13 0.54 14 0.57 15 -0.18 19 0.12 2 -0.57 20 0.57 21 0.32 22 -0.15 23 -0.11 24 -0.15 25 -0.15 26 -0.15 27 -0.11 28 -0.15 29 -0.15 3 -0.57 30 0.12 31 0.23 32 -0.15 34 -0.15 35 0.28 36 -0.15 37 -0.15 4 -0.43 40 0.78 42 0.37 5 -0.57 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.48 60 0.15 61 0.15 63 0.37 66 0.15 67 0.15 68 0.15 7 -0.73 8 0.31 9 -0.42 > 14 > 11 1 10 donor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 7 donor 3 33 38 39 hydrophobe 4 12 16 17 18 hydrophobe 5 1 15 22 23 27 rings 5 8 9 11 26 31 rings 6 19 24 25 28 29 30 rings 6 26 31 32 34 36 37 rings > 40 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 02CB0CD600000001 > 117.7144 > 55.931 > 10554248 39 18130492090912988877 10721379 63 18408042917979929601 11062273 29 18337664308737303244 11115154 58 18195545700427533245 11763715 3 17827635847215556058 12160290 23 17331670250976470776 12522641 126 18201442510626809007 12660671 118 18409725153601055060 12788726 201 17468489114191997728 13540713 5 18055327366771941871 15082195 135 18202007663792983407 15131766 46 18193826271292178717 15336146 87 17676201335315252133 15439362 3 18117278271391866808 15484559 13 18265334087234039388 20578428 11 18187646942306303007 20587220 46 16917355839752059159 23559900 14 18273497866844752847 249057 25 17561094579736518601 376196 1 18050288364841867352 4046055 25 17840044947993680782 4058900 60 18116439334791454505 57527306 92 18409725163404078762 6086070 43 18117833310036069261 6609424 69 18040980831267290477 9962374 69 18272643550863401503 > 773.67 18.5 7.57 3.55 85.35 10.64 -0.05 -3.08 6.96 -19.98 0.81 -6.95 -4.56 -0.19 > 1633.186 > 437.3 > 2 5 10 $$$$