71382552 -OEChem-04242423353D 39 39 0 0 0 0 0 0 0999 V2000 2.1840 -0.0025 -0.7531 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4205 1.7528 0.3196 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5265 -2.3174 0.6598 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0904 -1.6627 -1.4614 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8248 -0.6406 0.3508 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3468 -0.8488 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8572 -0.5439 -0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6327 -2.3399 -0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1287 1.3869 -0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5450 0.9306 0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2015 0.8940 -0.4649 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4863 0.4393 1.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7666 -1.4218 1.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1220 0.4675 -0.3539 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8614 -1.5738 -0.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8120 2.7329 0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1063 -2.6520 0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5182 2.2400 -0.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5115 3.1593 0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9283 -0.2722 -0.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6780 -0.5243 1.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5499 -0.8297 -1.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2907 -1.1264 0.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0406 -2.9193 0.5666 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3320 -2.6620 -1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1371 -0.0122 1.9601 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1161 1.0985 0.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7666 1.0574 1.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2331 -2.0606 1.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1924 -2.0805 0.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0642 -0.7775 1.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3415 -0.5804 -0.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5786 3.4682 0.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7263 -2.1115 -0.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4297 -2.3726 1.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2886 -3.7233 -0.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5402 2.5922 -0.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7576 4.2081 0.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1878 -2.9099 0.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 11 1 0 0 0 0 2 10 2 0 0 0 0 3 15 1 0 0 0 0 3 39 1 0 0 0 0 4 15 2 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 10 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 17 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 9 16 1 0 0 0 0 11 14 1 0 0 0 0 11 18 2 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 16 19 2 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 M END > 71382552 > 0.8 > 1 204 38 131 224 234 189 206 133 150 108 179 85 192 128 202 194 88 49 17 50 191 74 180 135 159 144 27 218 155 72 59 167 117 215 119 193 196 36 118 79 207 229 166 220 33 183 124 151 132 11 174 217 184 9 4 120 87 198 203 209 230 137 186 51 96 83 8 15 212 57 152 190 181 14 188 140 56 199 114 208 94 121 40 24 162 226 10 172 101 171 129 95 213 43 182 227 6 165 102 168 13 111 30 139 45 205 223 232 26 143 106 2 52 221 75 161 65 23 176 98 80 20 169 219 142 77 99 104 93 122 210 31 123 201 145 37 58 22 29 138 5 35 216 125 163 178 53 225 18 78 231 39 82 147 112 136 47 126 197 185 12 157 81 158 7 214 41 21 195 70 67 177 16 28 173 86 110 105 61 160 222 146 170 68 64 109 200 46 25 175 130 116 153 92 42 55 164 187 141 233 3 156 148 48 100 228 134 113 19 44 90 211 34 115 91 76 69 71 154 103 73 54 62 60 66 63 32 84 97 89 149 127 107 > 19 1 -0.36 10 0.42 11 0.08 14 -0.15 15 0.66 16 -0.15 18 -0.15 19 -0.15 2 -0.57 3 -0.65 32 0.15 33 0.15 37 0.15 38 0.15 39 0.5 4 -0.57 5 0.34 7 0.06 9 0.09 > 7 > 8 1 1 acceptor 1 17 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 3 4 15 anion 3 5 12 13 hydrophobe 6 9 11 14 16 18 19 rings > 19 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0441361800000001 > 55.2611 > 40.667 > 11806522 49 18334855056106016928 12107183 9 18341909459366461281 12363563 72 18409737257029722911 12403259 118 11815885778383647559 12403259 327 15338837607527365055 12553582 1 18262518083241010937 12596599 1 18129392513626242075 12623949 98 17632307761033482262 13140716 1 18343021064921184929 13533116 47 18195811997754756403 13955234 65 17908989047720315625 14178342 30 17916604037573084553 1420 369 18411983593940698991 14251731 5 18410013256181477095 14251740 57 18200315549488841343 14252887 29 18271806860467171144 14576447 43 18336270136324267420 14767858 380 18116169907819806436 14787075 74 18260548957143276816 14848178 96 8718556007979237855 14863182 85 18266460000162596420 15342816 4 18261106357650636130 15352361 1 18410009948962012379 17492 89 18339360876796046831 18186145 218 11026088893660980204 19141452 34 18267869385133269473 193927 3 18336273413664200699 19784866 34 8646774374274652775 20281475 54 18408608045603160693 20291156 8 18409729547536903343 20388580 30 18261394480962271637 20600515 1 18057332690559121516 20645477 70 18263359364608522935 20681677 274 18267573629463841184 21279426 13 18334284402136457183 21452121 99 16227182598297042480 221490 88 18262805193357147651 23559900 14 18340477881240258464 23622692 118 18411980291258151781 270888 7 9583518715785600907 312423 11 18338529637462798005 33824 294 18049441745162510449 3421961 26 18339922748559416801 5104073 3 18201434757493291481 76465 3 18409166623622324155 7970288 3 18409728439431144555 88748 71 18335142020662946051 9709674 26 18262520424283134299 > 367.53 10.39 3.54 0.91 11.21 1.01 0 -12.1 -0.17 0.33 -0.04 -0.89 -0.27 -0.03 > 751.167 > 213.1 > 2 5 10 $$$$