71228285 -OEChem-05112415273D 62 64 0 1 0 0 0 0 0999 V2000 7.8401 -1.2409 0.0561 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.4142 0.9695 1.8509 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1039 -2.5996 0.3917 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3983 -3.2983 -0.3191 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8113 -0.5227 0.2254 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2599 -1.7951 -1.3766 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9568 0.4938 0.4118 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6864 1.3270 0.1725 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1691 1.0090 0.4421 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6015 -0.3269 -0.1700 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2265 2.5758 0.9611 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8227 0.1202 0.4333 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 -1.1630 0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6723 -1.4528 0.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7617 3.0259 0.8094 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2998 -2.3460 0.7440 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6709 -0.2915 -1.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3148 3.4851 -0.5824 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8041 -2.0649 0.9787 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1559 2.4109 -1.6184 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0791 -1.4615 -0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6574 0.1320 -0.7463 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1672 1.5695 -0.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0934 1.6137 -1.8117 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0396 0.1531 -0.1734 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1625 0.8980 1.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0527 -0.4512 -0.8231 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4460 -0.5229 -0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3169 -1.5499 -0.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2108 0.2213 0.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 1.0826 1.5193 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5973 1.5582 -0.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7881 1.8215 0.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5960 -0.5776 0.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3908 2.4067 2.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8739 3.4185 0.6848 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7722 0.3330 0.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0814 2.2588 1.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6294 3.8837 1.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6725 -2.8509 1.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6867 -0.1389 -2.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3354 0.5087 -2.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0590 -1.2398 -2.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3606 4.0183 -0.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0225 4.2321 -0.9631 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3681 0.8313 1.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2823 -3.0027 1.2059 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6904 -1.4064 1.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9809 2.3107 -2.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1978 -2.8400 -1.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6510 -0.4246 -1.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9328 2.1273 -1.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0059 2.0838 -0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1380 0.9304 -2.6581 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3987 1.9512 0.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9290 0.4703 1.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2375 0.8574 1.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8367 -0.9882 -1.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1441 -2.4408 -1.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4400 0.5502 2.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9576 1.4197 0.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5461 1.9722 1.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 9 1 0 0 0 0 2 46 1 0 0 0 0 3 14 2 0 0 0 0 4 16 1 0 0 0 0 4 50 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 21 2 0 0 0 0 7 28 1 0 0 0 0 7 30 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 10 14 1 0 0 0 0 10 17 1 0 0 0 0 10 34 1 0 0 0 0 11 15 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 2 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 15 18 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 19 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 20 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 24 2 0 0 0 0 20 49 1 0 0 0 0 22 23 1 0 0 0 0 22 25 1 0 0 0 0 22 51 1 0 0 0 0 23 24 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 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 28 1 0 0 0 0 27 58 1 0 0 0 0 28 29 2 0 0 0 0 29 59 1 0 0 0 0 30 31 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 M END > 71228285 > 0.8 > 3 111 8 155 145 186 82 175 121 26 182 90 190 133 78 177 94 160 126 50 64 135 194 85 72 62 136 174 40 96 24 17 129 19 189 22 163 154 79 138 76 100 102 188 51 6 146 59 61 139 67 108 49 69 5 74 15 120 172 123 101 103 195 75 187 60 153 192 35 84 128 114 83 20 122 21 168 98 77 191 28 9 37 107 147 13 110 11 169 164 66 43 167 41 178 104 117 33 141 116 193 92 54 142 2 179 52 10 149 91 159 176 132 151 58 44 55 93 165 131 181 38 113 42 87 46 80 156 134 88 150 140 30 171 127 148 125 53 124 32 31 118 63 161 18 56 184 162 89 143 173 16 144 4 12 23 185 86 65 81 25 158 34 14 99 48 152 112 70 109 47 27 7 157 137 115 57 71 97 106 36 170 166 180 39 1 95 130 105 119 73 183 29 68 45 > 35 1 -0.08 10 0.06 12 -0.29 13 -0.12 14 0.49 16 0.42 18 0.14 19 0.06 2 -0.68 20 -0.29 21 0.66 22 0.42 23 0.14 24 -0.29 25 -0.28 26 0.14 27 -0.1 28 0.18 29 -0.11 3 -0.57 30 0.2 31 0.18 37 0.15 4 -0.68 46 0.4 49 0.15 5 -0.43 50 0.4 54 0.15 58 0.15 59 0.15 6 -0.57 7 -0.57 8 0.14 9 0.28 > 4 > 10 1 2 acceptor 1 2 donor 1 26 hydrophobe 1 3 acceptor 1 4 acceptor 1 4 donor 1 6 acceptor 1 7 acceptor 5 1 7 28 29 30 rings 6 8 9 10 12 13 14 rings > 31 > 4 > 1 > 2 > 0 > 0 > 1 > 10 > 043EDB7D00000003 > 53.3684 > 50.753 > 10 15 18201150032344675760 100830 39 18411418376391985256 10670039 82 18409726231632299171 10838868 229 17974559205633474602 11578080 2 14116422450599128057 12104220 1 18410852136129982284 12166972 35 17750240364790007335 12788726 201 17967806111771308560 12838862 33 18334850577288973325 12838863 1 18411695526490032199 13402501 40 18273497857874620512 13692115 27 17825396433528772314 13782708 43 18060421309295211102 13811026 1 18339919411443576793 13947920 75 18186799179986239504 14068700 675 18334860536547947805 14117953 113 18261675874989193205 14394314 77 18338521816317549921 15021287 119 17095248025196145630 15131766 46 16484700334100674560 15183329 4 18040436577643727762 15297060 5 18201160949819213691 17492 89 17829337126505744371 18336668 15 18113341929432517701 19958102 18 18337112250905353270 21236236 1 18411419471191907852 21796203 349 17682161830097900625 23402539 116 18411421713433796775 23559900 14 18340764956854187000 244849 19 17273155513551465532 24893992 56 17967534619448781923 25019877 29 17775008994187973711 3383291 50 18260837037468927323 392239 28 18202291290132013537 397830 11 18412258429441431988 4073 2 18262522606617612034 5171179 24 17838913528922643606 552612 73 18201147871792042464 59755656 215 18410011001297779710 6328613 192 18261120720316751308 6376802 137 18131358526775332145 7226269 152 18260548930676828843 9953998 17 18271808986413302969 > 607.49 18.79 3.3 1.41 34.64 0.66 -0.16 -3.6 4.4 -3.9 0 -0.35 0.52 0.6 > 1249.64 > 350.4 > 2 5 10 $$$$