53058359 -OEChem-04252409143D 56 59 0 1 0 0 0 0 0999 V2000 6.0450 0.4458 1.8177 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3999 -2.6898 0.3436 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7071 -1.2904 0.4694 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8523 -0.4311 0.0786 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5618 -0.4078 0.7739 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6479 -2.9106 -0.1748 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2811 -0.5652 -0.0925 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6566 -0.8093 -1.5654 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1533 -1.0810 -1.7493 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0009 0.6418 0.4746 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1648 -0.6550 0.6636 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7451 -1.9054 0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5751 -1.2191 0.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0288 0.8836 1.2633 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9926 -1.5158 0.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3745 -2.1775 0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2001 0.3047 1.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1616 0.0220 0.8874 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4867 -1.3842 0.4201 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4937 -1.3486 -3.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9419 1.9518 0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9166 -2.6880 -0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9284 1.9522 0.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7648 2.8059 0.8421 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4213 2.1162 1.8375 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8940 -3.7618 -0.4651 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1458 3.0838 0.4422 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6181 1.8131 -0.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0528 4.0766 -0.5332 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5251 2.8056 -1.9665 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7425 3.9375 -1.7376 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5826 -1.4597 0.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3588 0.0496 -2.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0872 -1.6678 -1.9451 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4508 -1.9467 -1.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7495 -0.2269 -1.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4615 0.4959 -0.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4977 1.1429 2.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0833 0.8048 1.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0610 -3.1508 -0.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4529 1.2697 1.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8645 0.7862 1.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9502 -2.2212 -3.5832 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5652 -1.5429 -3.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2383 -0.4880 -3.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3386 2.2881 -0.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8696 3.8719 0.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1039 2.5134 2.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5334 -3.3996 -1.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5116 -4.0262 0.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3641 -4.6554 -0.8068 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6183 3.2215 1.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2395 0.9441 -1.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4475 4.9602 -0.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0637 2.6985 -2.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6714 4.7111 -2.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 25 1 0 0 0 0 2 15 2 0 0 0 0 3 19 2 0 0 0 0 4 7 1 0 0 0 0 4 15 1 0 0 0 0 4 37 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 5 19 1 0 0 0 0 6 12 1 0 0 0 0 6 22 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 20 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 21 2 0 0 0 0 11 12 2 0 0 0 0 11 17 1 0 0 0 0 12 16 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 13 18 1 0 0 0 0 14 23 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 16 40 1 0 0 0 0 17 18 2 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 19 22 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 24 1 0 0 0 0 21 46 1 0 0 0 0 22 26 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 25 2 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 29 1 0 0 0 0 27 52 1 0 0 0 0 28 30 2 0 0 0 0 28 53 1 0 0 0 0 29 31 2 0 0 0 0 29 54 1 0 0 0 0 30 31 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 M END > 53058359 > 1 > 1 114 130 66 141 109 21 162 78 31 70 185 142 92 125 103 119 6 96 71 182 126 120 183 99 169 153 106 148 134 163 68 161 54 159 173 47 179 28 50 147 65 110 76 187 112 116 22 13 146 40 60 90 12 133 52 82 61 42 158 35 27 177 113 79 91 45 144 166 128 51 178 175 105 43 145 157 160 108 104 95 49 59 55 39 84 151 186 75 150 87 29 89 86 72 152 131 107 14 180 176 34 48 73 98 74 56 143 139 58 167 121 122 88 171 41 19 67 111 132 156 7 30 154 165 11 101 38 181 37 23 83 69 16 10 17 149 168 85 80 102 32 129 81 100 115 172 184 127 94 36 155 25 24 118 64 26 124 123 138 97 18 170 3 57 164 2 44 53 8 33 4 63 93 20 140 62 5 174 137 77 9 136 117 15 135 46 > 40 1 -0.08 10 -0.14 11 0.12 12 0.18 13 0.09 14 0.44 15 0.54 16 -0.15 17 -0.15 18 -0.15 19 0.63 2 -0.57 21 -0.15 22 0.39 23 -0.14 24 -0.15 25 -0.11 26 0.06 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 37 0.37 4 -0.73 40 0.15 41 0.15 42 0.15 46 0.15 47 0.15 48 0.15 5 -0.48 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.63 7 0.48 > 8 > 9 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 1 4 donor 1 6 acceptor 5 1 10 21 24 25 rings 6 11 12 13 16 17 18 rings 6 23 27 28 29 30 31 rings 6 5 6 11 12 19 22 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 03299B3700000001 > 74.1817 > 45.701 > 10670039 82 18261406524361819302 10864689 126 18048030775344423340 11621639 148 18333734633580754561 12422481 6 17313378968768256276 13690498 29 18341061782329220551 14790565 3 17838625461714374609 15419008 145 18262498387323397592 15463212 79 18114460055559207603 16087824 20 18409164387120665151 20691028 202 18199472060898958657 21033648 144 18343582915051352140 21033650 10 18261127248482340266 21049683 271 17980479285078497835 21859007 373 18338228264187474196 22393880 68 18341056237747558270 22956985 138 16817435792623181491 23559900 14 17988651731807055246 23569914 2 17767637855683530464 249057 25 17240757411269898794 255183 451 17909266129241524639 27425 322 17768813062057225181 2747138 104 18116167721265201947 2838139 119 18191575372260536676 32027 91 18057611954371330542 34797466 226 17917437557333780426 4015057 19 17060331908063884738 44249763 50 18340193159357734884 497634 4 17845948398043434323 550186 72 18337949103644644385 6086070 43 18269839723255747882 6371009 1 18115863164901997116 6697151 62 17345192187284028094 7237137 82 18412543228268648907 > 615.13 17.85 4.85 1.87 21.46 2.27 -1.32 4.53 -2.9 -7.27 -1.38 3.23 0.48 4.76 > 1314.252 > 342.6 > 2 5 10 $$$$