10070028 -OEChem-09042103323D 58 59 0 0 0 0 0 0 0999 V2000 -1.4715 -0.6333 -1.9024 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5760 -1.8591 1.5278 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1870 -3.6885 1.5581 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7662 -3.1519 -1.6175 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0791 1.9511 0.6211 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7978 3.5788 -0.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0693 -0.3496 -0.8254 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7872 2.1926 -0.9643 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0272 -1.2393 -0.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4117 4.0761 0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0243 1.0525 -0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7680 -1.3368 -0.7713 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3423 -1.9494 0.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8059 -2.1599 -0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5254 2.1454 -2.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8327 3.2661 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1120 -2.8780 0.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3802 -2.7726 1.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6790 2.5722 1.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5209 -2.2716 -0.7823 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2186 2.5577 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 1.7809 2.3881 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5882 -1.3153 -0.3365 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8293 -1.3995 -0.8377 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9467 -0.5191 -0.4537 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8824 0.1765 0.7426 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0397 -0.4037 -1.2973 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9400 1.0104 1.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0974 0.4302 -0.9343 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0475 1.1372 0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4725 3.5893 0.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2324 4.2866 -1.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0767 -0.7534 -0.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9768 -0.4033 -1.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5086 5.1110 0.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7591 4.1130 -0.7994 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2320 1.1449 0.7797 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7327 2.8564 -2.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1881 1.1830 -2.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4281 2.4385 -2.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4359 3.2554 2.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6188 -3.3319 2.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2125 3.4999 -0.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0640 1.7415 -0.6587 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2612 2.3984 0.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0391 0.7288 2.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 1.8247 3.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8094 2.1712 2.7176 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5691 -0.8232 -2.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2848 -0.5713 0.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9996 -1.0177 1.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6367 -3.6982 1.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0682 -2.1548 -1.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0506 0.0929 1.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0925 -0.9468 -2.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8912 1.5528 2.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9573 0.5253 -1.5918 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8770 2.3606 1.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 49 1 0 0 0 0 2 13 1 0 0 0 0 2 51 1 0 0 0 0 3 17 1 0 0 0 0 3 52 1 0 0 0 0 4 20 2 0 0 0 0 5 30 1 0 0 0 0 5 58 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 11 2 0 0 0 0 8 15 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 16 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 13 18 2 0 0 0 0 14 17 2 0 0 0 0 14 20 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 19 2 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 18 42 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 24 2 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 54 1 0 0 0 0 27 29 2 0 0 0 0 27 55 1 0 0 0 0 28 30 2 0 0 0 0 28 56 1 0 0 0 0 29 30 1 0 0 0 0 29 57 1 0 0 0 0 M END > 10070028 > 1 > 1 16 109 79 39 35 54 87 38 101 20 69 100 164 18 175 151 77 65 128 108 125 6 33 177 150 83 71 120 123 49 12 55 122 48 167 26 126 127 88 97 138 131 103 93 66 81 121 68 52 143 75 74 133 170 67 115 50 92 112 40 25 73 172 24 99 119 23 96 64 111 116 2 104 159 102 176 152 114 147 13 58 117 51 70 60 86 136 107 76 94 105 165 171 45 162 4 34 157 173 91 72 56 132 30 59 149 36 11 166 144 28 129 46 135 155 19 57 141 10 168 61 113 98 78 134 140 42 14 80 47 137 3 95 142 153 29 63 8 169 53 62 146 124 90 160 43 44 158 106 22 174 145 110 156 163 41 130 82 27 154 15 7 118 32 89 161 5 139 31 148 21 85 9 37 84 17 > 43 1 -0.53 10 0.14 11 -0.29 12 0.08 13 0.08 14 0.09 15 0.14 16 -0.29 17 0.08 18 -0.15 19 -0.28 2 -0.53 20 0.47 21 0.14 22 0.14 23 -0.14 24 -0.18 25 0.03 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.53 30 0.08 37 0.15 4 -0.57 41 0.15 42 0.15 49 0.45 5 -0.53 50 0.15 51 0.45 52 0.45 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.45 6 0.14 7 0.28 8 -0.28 9 -0.14 > 8 > 10 1 1 donor 1 15 hydrophobe 1 2 donor 1 3 donor 1 4 acceptor 1 5 donor 3 19 21 22 hydrophobe 4 6 8 10 16 hydrophobe 6 25 26 27 28 29 30 rings 6 9 12 13 14 17 18 rings > 30 > 0 > 0 > 2 > 0 > 0 > 1 > 117 > 0099A80C00000001 > 78.9624 > 50.752 > 10290309 65 18411143515275286790 10675989 125 17399506832502637221 12788726 201 18411976975374581872 13402501 40 18343301500167130633 13726171 33 18411421687390421248 13947920 24 18272088314343955984 14251757 5 18335700593606817168 14251764 38 18196652891551799330 14347329 18 18413384324699463960 14363568 33 17690574399382399569 14787075 74 18338791205429375637 14931854 50 18198329677033870781 161222 619 17056922421444127808 16992787 43 18267861676374439941 21033648 144 17559951194785893662 21033648 29 18200867478845915906 21792965 270 18046633575491458841 22956985 138 16890623680045214915 437795 96 17912346930435574024 469060 322 17969526890761127953 50150288 127 16054648096865493937 7288768 16 18188776024625662981 9981440 41 18336266756090703075 > 588.04 12.24 5.1 1.84 22.17 1.06 0.04 6.82 -1.55 -5.31 1.32 -0.92 0.03 2.34 > 1236.229 > 331.1 > 2 5 10 $$$$