9929901 -OEChem-03282422183D 66 67 0 1 0 0 0 0 0999 V2000 1.2369 -2.4466 1.0964 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3850 1.0772 0.1750 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3531 -2.8265 0.0247 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1151 -3.0434 -1.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7596 -1.7746 -0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8910 -1.7979 -1.6974 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2801 -4.1577 0.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6242 -1.2386 -0.5146 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8238 -2.2015 -1.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2558 -1.5832 0.7912 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9222 -1.1791 -1.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6752 -0.3327 -0.7115 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9539 -1.0547 1.8809 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0607 -1.1204 -0.4851 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3641 0.2003 0.3782 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0059 -0.1637 1.6739 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1476 -0.0819 -0.6653 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0303 1.1141 0.2877 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3468 -2.1704 0.5589 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8052 1.9484 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8066 2.2242 0.8929 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6189 3.1003 0.5672 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2984 2.3312 0.6435 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8368 1.6759 2.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8623 3.2126 0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4317 3.3541 -0.9349 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6150 4.2653 -1.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9679 2.6695 -2.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8449 -3.8522 -1.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4691 -3.3736 -2.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3449 -0.8002 -0.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2165 -1.6115 0.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5989 -2.0611 -2.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2144 -1.0338 -2.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9447 -4.0218 1.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8346 -4.6528 -0.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4991 -4.8560 0.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2568 -3.1797 -0.8922 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3917 -2.2869 -2.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7571 -0.4002 -1.9472 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9545 -0.0471 -1.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6779 -1.3287 2.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5392 0.2462 2.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1347 0.2798 -1.7024 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1280 -0.5571 -0.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0942 0.7531 1.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9050 1.7598 0.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6583 -1.6912 1.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1618 -2.8195 0.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4934 -2.8031 0.8117 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7468 2.3811 -0.9658 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4915 1.2212 -0.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7371 3.5271 -0.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6027 3.9518 1.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3349 1.4498 -0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1261 1.9490 1.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2642 2.3194 2.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8440 1.6341 2.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3909 0.6765 2.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2739 3.7817 1.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9236 4.7457 -0.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3754 5.0569 -1.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4716 3.6983 -1.5016 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7434 1.9886 -2.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0522 2.0891 -2.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7635 3.4107 -2.9694 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 10 1 0 0 0 0 2 15 1 0 0 0 0 2 52 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 4 6 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 5 9 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 6 8 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 11 40 1 0 0 0 0 12 15 2 0 0 0 0 12 41 1 0 0 0 0 13 16 2 0 0 0 0 13 42 1 0 0 0 0 14 17 1 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 20 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 21 2 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 25 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 26 2 0 0 0 0 25 60 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 M END > 9929901 > 1.4 > 5 88 101 181 116 12 117 29 92 188 178 173 96 196 4 104 145 122 147 118 54 80 94 152 184 41 58 141 64 23 2 95 48 102 61 46 167 180 161 160 38 163 17 18 155 33 174 146 82 136 156 39 62 21 6 105 31 14 108 1 131 15 52 28 186 77 127 30 138 115 157 185 66 166 171 67 71 40 190 169 170 182 93 168 144 43 57 125 65 25 56 113 99 13 10 36 87 8 45 83 142 19 165 90 86 120 51 114 123 176 37 53 11 148 74 16 49 195 20 130 84 59 32 189 79 140 179 132 150 149 97 55 172 50 63 159 193 187 121 60 85 75 22 158 44 151 70 191 126 192 133 24 110 128 134 103 119 98 154 109 135 34 35 175 91 153 143 137 9 124 3 47 162 42 194 107 26 112 73 27 7 78 129 139 106 89 68 164 72 100 183 177 111 81 76 69 > 32 1 -0.36 10 0.08 11 -0.29 12 -0.15 13 -0.15 14 -0.28 15 0.08 16 -0.15 17 0.14 18 0.14 19 0.14 2 -0.53 20 -0.29 21 -0.28 22 0.14 23 0.14 24 0.14 25 -0.29 26 -0.28 27 0.14 28 0.14 3 0.28 40 0.15 41 0.15 42 0.15 43 0.15 51 0.15 52 0.45 6 0.14 60 0.15 8 -0.14 9 0.14 > 9.8 > 9 1 1 acceptor 1 19 hydrophobe 1 2 donor 1 24 hydrophobe 3 26 27 28 hydrophobe 4 14 17 18 20 hydrophobe 4 21 22 23 25 hydrophobe 6 1 3 4 6 8 10 rings 6 8 10 12 13 15 16 rings > 28 > 0 > 1 > 2 > 0 > 0 > 1 > 6 > 009784AD00000005 > 54.5082 > 45.712 > 10498660 4 18269554936284225835 10670039 82 18341334414173477150 10708813 3 18412545375341184469 1100329 8 18265328593833113702 11513181 2 18059858411055256942 12788726 201 17914915350574165473 12978246 48 18339926016908190221 13122387 1 18052258388841304977 14117953 113 17690273816322951357 144659 178 18124306374932852024 14840074 17 18336273348902334489 15001296 14 18336264660188782357 15210252 30 18336274457124612396 15297060 5 17846223206750873147 161222 10 18198645270766270813 17977149 70 17767426590409639062 20642791 178 18335989748280653197 20764821 26 18267306611246691661 20765182 5 18270392918753137256 21315764 371 18131067108791244344 3052486 1 18411703179741295470 338550 245 18337389469089555277 463206 1 18339366356958357337 469060 322 18040997310876748189 6287921 2 17841444634748584457 > 564.49 9.34 5.65 1.74 3.87 1.98 -0.13 1.18 -1.3 -0.92 1.06 -0.62 0.35 -1.71 > 1145.23 > 328.9 > 2 5 10 $$$$