156907977 -OEChem-12282220333D 43 42 0 1 0 0 0 0 0999 V2000 0.6598 -0.0782 0.1825 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4059 0.5311 -1.7704 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8855 -4.0332 -0.3581 O 0 5 0 0 0 0 0 0 0 0 0 0 1.9129 -2.4310 1.2681 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7607 -0.6602 1.0302 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0864 -1.3905 -0.3171 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2416 1.5279 0.3699 N 0 3 0 0 0 0 0 0 0 0 0 0 3.0412 0.0573 0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8648 -0.3227 -0.5501 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3887 1.9072 1.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5857 2.0524 -1.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9710 2.2439 0.8488 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8971 -1.7762 -1.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8086 1.1743 -0.3701 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5802 0.5991 0.3592 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4042 0.3478 -0.5607 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0737 0.9163 0.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9003 -2.8450 0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6278 2.6767 -0.6275 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6012 -0.4970 0.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9738 -0.3925 -0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8843 -0.2455 1.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8780 0.2662 -1.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5156 2.9937 1.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1271 1.5653 2.3224 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2974 1.4101 0.9647 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6988 2.0605 -1.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9428 3.0823 -0.9272 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3762 1.4247 -1.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2429 3.2763 1.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5989 1.7441 1.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2364 2.2792 0.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7858 -1.9369 -1.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0161 -1.9742 -1.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9237 0.6844 -1.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8261 -0.3686 0.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2613 1.2795 1.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8842 1.1254 1.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8771 1.5788 0.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5412 3.2314 0.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7294 2.8732 -1.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4844 3.0791 -1.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1151 -1.5703 0.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 16 1 0 0 0 0 2 16 2 0 0 0 0 3 18 1 0 0 0 0 4 18 2 0 0 0 0 5 20 1 0 0 0 0 5 43 1 0 0 0 0 6 20 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 13 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 18 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 19 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 17 20 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 M CHG 2 3 -1 7 1 M END > 156907977 > 1 > 7 103 222 163 95 206 191 57 247 125 229 231 262 84 213 132 179 224 33 133 256 184 129 178 227 176 101 149 168 37 14 241 243 122 255 138 76 258 145 150 164 197 212 265 257 99 131 239 173 162 271 47 183 24 209 70 211 85 249 233 218 192 235 200 214 123 216 172 279 78 6 182 273 232 278 161 45 267 171 146 89 193 166 253 135 228 245 225 180 276 134 16 54 238 221 190 185 272 174 236 189 64 126 2 248 165 187 59 266 250 268 196 5 55 210 51 72 198 46 277 208 144 205 264 38 26 259 201 140 88 240 215 230 117 136 234 254 83 42 160 100 104 114 153 40 36 223 65 219 49 52 137 156 199 139 19 194 113 86 1 260 62 128 220 110 142 90 66 269 48 41 226 116 261 74 96 207 170 60 81 177 58 32 61 203 91 143 4 112 18 159 80 246 154 186 252 71 167 107 155 56 158 251 195 244 97 29 12 157 9 169 204 44 79 148 53 10 237 67 73 31 98 181 106 115 92 3 17 147 77 105 124 68 274 270 50 15 8 87 22 34 69 109 188 141 93 108 94 43 217 28 202 25 11 175 82 151 75 118 130 111 120 121 275 20 21 39 242 13 127 63 152 27 23 263 35 30 102 119 > 19 1 -0.43 10 0.5 11 0.5 12 0.5 13 -0.11 15 0.06 16 0.66 17 0.06 18 0.91 2 -0.57 20 0.66 3 -0.9 4 -0.9 43 0.5 5 -0.65 6 -0.57 7 -1.01 8 0.5 9 0.28 > 10 > 9 1 19 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 3 3 4 18 anion 3 5 6 20 anion > 20 > 2 > 0 > 0 > 0 > 0 > 1 > -1 > 095A39C900000007 > 46.6506 > 45.786 > 10074138 170 17690254420540540194 10090160 65 18264202672446309381 10366900 7 18337116756088455481 10692045 39 17987779888174387154 10980938 120 18413105043976449956 11405975 8 18195530290412026785 11552529 35 18060418036978192787 11578080 2 17823973437933248429 12107183 9 17695077600300024209 12596602 18 17631191804524568899 12633257 1 17912091551658560721 12644460 14 17989212529448442267 12788726 201 17253996867061225294 12839892 36 18337659927474560866 12892183 10 18412834573301634937 12969540 37 18190744132885830375 13533116 47 18340489972485358459 13583140 156 18341885252203228805 14252887 29 18187374224789021107 14289901 80 18410013208873838705 146900 427 18131072675089562681 14787075 74 18128533962860078497 14863182 85 18188787144180331239 14955137 171 18198615533183132226 15142526 21 17843676913941399329 15375462 6 18411418393229119013 15422964 175 17550381843719468526 17349148 13 17385724742073609245 17492 89 18337675192379661547 17859628 70 18341058402200618023 18785283 64 18335135380838340970 192875 21 11819266750705438935 20567600 347 18334294305444980906 20645477 70 18337660920150290831 20681651 13 18131073719309979795 20681677 274 18192990426756319553 20681677 76 18338510825284697053 21065198 57 18194120716441901277 21065199 12 18337671923787931089 21401589 2 17556554850269780832 21421861 104 18337110073003188219 21524375 3 18199741600308479564 221490 88 18265619788278967899 22224240 67 18269550713983279529 22943178 12 18189330169949135085 22956985 138 17896587406883795818 23559900 14 18194395602632512865 23566358 27 18411420587799340494 239999 70 18272099287510571870 31174 14 18337669698578004182 314173 41 17906739098436414207 3286 77 18189899703691918471 33824 294 18410013251512262331 3421961 26 18267023864511671362 350125 39 18409730699126332406 3797600 57 17775567576011577699 4340502 62 18341897436766802643 458136 41 18410298029508539366 5104073 3 18337961078487745785 5283173 99 17969485053907360261 5486654 36 17904775383843940387 59755656 520 18268422620123381188 6049 1 18044372729911814589 621550 34 18409445903702318421 633830 44 17916868065739122028 6442390 28 18268149936512163118 6913067 236 18187913032594336013 7097593 13 18125442999366588443 7364860 26 18339921507266525294 7399639 24 18409158930998845685 81228 2 17470711669815957454 9709674 26 18261398810706375243 > 371.39 9.47 3.56 1.18 10.79 2.83 -0.09 -1.94 2.68 -3.42 0 -0.49 -0.21 0.84 > 717.667 > 225.6 > 2 5 10 $$$$