649767 -OEChem-04182420303D 49 51 0 0 0 0 0 0 0999 V2000 -2.4717 3.5013 0.3905 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1448 -0.7183 -2.1826 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 3.1718 1.0379 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5452 -0.9384 2.5097 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6331 2.0206 -1.0129 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5281 1.0883 1.4165 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8247 1.2298 -0.9227 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4554 -0.8007 1.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2810 -0.0242 1.7287 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8963 -1.5644 -0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4256 0.2084 0.5236 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7749 -0.6660 -0.5121 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3809 1.1054 0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0868 -0.6615 -1.7136 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6891 1.1258 -0.8337 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0395 0.2486 -1.8726 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6175 -3.1021 -0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9749 -2.4296 0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7511 -4.6251 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 -0.9360 0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1358 2.9663 -0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3997 -5.3059 -0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6298 -0.2863 1.4733 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9359 -0.1423 -0.9406 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0258 3.7582 -0.6663 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6292 1.7764 0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9426 -1.4624 1.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2153 -0.0863 0.7676 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7425 -0.6349 2.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6176 0.9078 2.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6522 -1.6822 -0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5051 -2.5431 0.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1620 1.7384 1.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3482 -1.3461 -2.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4933 0.2634 -2.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1710 -2.7916 -1.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9299 -2.7830 0.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6501 -2.7467 -0.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4501 -2.7798 1.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 1.9700 -1.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4123 -4.9559 -0.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2093 -4.9421 0.9252 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0741 -5.0343 -1.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2742 -5.0219 0.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5189 -6.3937 -0.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2610 3.4806 -1.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7535 4.8182 -0.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3731 1.6060 2.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1669 0.0218 -2.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 24 1 0 0 0 0 2 49 1 0 0 0 0 3 21 2 0 0 0 0 4 23 2 0 0 0 0 5 15 1 0 0 0 0 5 21 1 0 0 0 0 5 40 1 0 0 0 0 6 23 1 0 0 0 0 6 26 1 0 0 0 0 6 48 1 0 0 0 0 7 24 1 0 0 0 0 7 26 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 13 33 1 0 0 0 0 14 16 2 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 16 35 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 20 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 22 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 23 1 0 0 0 0 20 24 2 0 0 0 0 21 25 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > 649767 > 1 > 1 4 138 159 158 104 28 114 34 82 128 68 157 55 132 16 15 211 85 194 174 80 129 182 63 76 27 31 18 145 206 91 179 48 115 95 12 203 101 51 66 135 3 192 86 89 141 150 124 144 49 61 79 199 23 107 2 57 29 7 30 87 22 187 77 213 171 143 181 106 130 105 13 201 42 36 103 32 200 97 137 175 120 119 11 173 183 134 84 17 214 142 218 56 19 6 161 81 52 83 205 111 188 166 167 178 117 21 217 39 54 216 25 197 153 50 121 164 38 126 207 8 177 131 9 113 59 100 110 186 162 195 147 60 93 123 37 184 62 209 94 154 74 78 35 88 14 70 5 151 168 190 155 40 24 136 139 92 73 112 212 202 45 149 140 196 180 44 204 185 133 58 99 152 191 90 198 41 71 169 165 75 189 122 64 53 176 10 170 116 98 20 127 33 26 118 72 156 108 193 125 146 215 109 102 148 69 172 43 160 210 47 96 163 65 208 67 46 > 28 1 -0.37 10 0.14 11 -0.14 12 -0.14 13 -0.15 14 -0.15 15 0.12 16 -0.15 18 0.14 2 -0.53 20 -0.12 21 0.57 23 0.62 24 0.25 25 0.29 26 0.65 3 -0.57 33 0.15 34 0.15 35 0.15 4 -0.57 40 0.37 48 0.37 49 0.45 5 -0.55 6 -0.49 7 -0.62 9 0.14 > 8.6 > 9 1 2 donor 1 22 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 5 8 9 10 11 12 rings 6 11 12 13 14 15 16 rings 6 6 7 20 23 24 26 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 0009EA2700000001 > 53.1645 > 45.755 > 11014199 57 18194685002030178274 11370993 144 17130715959505361360 12156800 1 15762392430398755989 12363563 72 18409165540831974092 12539773 59 17823114796845826795 12553582 1 18267884919570634149 12633257 1 18197519478502661615 12712778 12 18188471533125026274 13122387 1 18410581707666588982 14081887 123 18198899206829508168 14251757 5 18265639661588616782 14659021 117 18337935866476005200 14844126 61 18335413543767604000 17974551 9 16123364335074747947 20775438 99 16973598273564315239 20775530 9 17834965547781490215 21133410 52 16973911690570741260 23728640 28 18336831866723715729 238918 7 18198905799631045294 3027735 51 18195234530252400221 463206 1 18117274963623367299 5265222 85 18049463460801704004 602551 16 18338796694350243044 6433294 58 17257934222094890479 9795274 37 17688310504940723899 > 506.37 8.6 5.74 1.72 10.61 5.24 -0.1 2.08 -1.79 -5.33 0.14 0.05 -0.03 0 > 1059.736 > 288 > 2 5 10 $$$$