529481 -OEChem-09042106303D 30 29 0 1 0 0 0 0 0999 V2000 0.5791 1.5881 0.8379 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5372 -0.9568 1.4058 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8147 0.4209 0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5182 -0.0090 -0.5681 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0265 -0.3712 -0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0613 0.3232 -0.5862 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6978 0.7228 -0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3041 0.0596 0.3329 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9823 1.5382 -0.6076 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7095 -0.8111 0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5038 -0.7532 -0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6000 -1.7515 -0.5758 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9813 1.4919 -0.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7192 0.2895 1.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5804 0.1826 -1.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3569 -1.0817 -0.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1429 -0.2235 -1.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8552 -1.4421 -0.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9010 -0.0121 -1.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4954 1.1229 0.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1818 -0.0645 1.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2276 1.8730 0.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9265 1.3028 -1.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5166 2.3775 -1.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6734 -0.6285 -1.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4064 -0.4276 0.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3574 -1.8187 0.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0216 -2.2380 -1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4368 -1.1976 -1.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9938 -2.5198 0.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 10 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 7 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 8 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 19 1 0 0 0 0 8 11 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 12 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 M END > 529481 > 0.8 > 1 272 1295 426 170 1087 1223 308 30 520 854 936 4 478 1216 957 1364 337 1397 196 1030 544 449 415 686 1159 25 1149 126 286 429 940 1255 658 7 1157 394 118 1337 237 358 853 98 86 1252 195 964 1265 33 1144 1292 1032 490 732 1398 53 1090 208 28 22 1206 1272 1205 171 3 750 59 946 968 436 584 466 1390 818 18 1160 831 205 344 31 744 11 244 812 787 632 820 496 717 906 891 753 114 65 307 595 1050 421 655 1264 1020 1301 1270 6 848 81 345 1133 275 782 896 319 617 291 1061 96 829 873 1078 248 116 623 1012 651 46 733 997 189 781 13 1359 1122 269 309 593 687 1194 1247 757 282 1085 279 1174 741 350 1377 571 5 1095 659 620 650 111 1176 231 1200 35 58 720 1282 151 838 47 573 463 225 230 270 300 76 281 191 504 105 492 931 965 412 166 374 587 227 683 262 271 553 698 654 127 2 357 354 511 292 360 396 904 51 657 179 198 1059 132 705 948 8 90 213 537 313 32 349 109 20 722 1389 304 40 85 431 736 908 924 202 163 483 143 378 542 769 385 589 1376 70 333 229 265 239 1017 643 257 220 203 > 7 1 -0.57 10 0.45 12 0.06 2 -0.57 4 0.06 6 0.12 7 0.45 > 6 > 6 1 1 acceptor 1 11 hydrophobe 1 2 acceptor 1 6 anion 1 9 hydrophobe 4 3 4 5 8 hydrophobe > 12 > 0 > 1 > 0 > 0 > 0 > 1 > 8 > 0008144900000001 > 7.4238 > 30.447 > 10130415 120 18343302556839887665 11987891 38 18408606989563269747 12616999 72 18411707620531758054 12932764 1 18272642493784195925 13167823 11 18409729595351639167 14251717 144 18410292497675467183 14252887 29 18342738494653590490 15477762 27 18335143055697148134 177051 138 18342175535872740679 17834072 33 18339645636989813255 17834074 16 18041003976951081459 18186145 218 17821729412205066229 20279233 1 16805606992368223921 20281475 54 18272649073774086367 20645477 70 18334576845452248375 20671657 53 18114745915433484110 20871998 22 18268710515881163438 22485316 2 18187644747678254559 23048698 100 18410298025266312953 23402539 116 17346593055223269789 23532345 1 18042129915064418525 23557571 272 15357961374355520189 23590187 173 8430314619399451951 42 15 17775004557597324151 4990 188 15285357310596783891 522135 26 18409450301679867989 94968 8 18114183003966307578 > 235.22 9.37 1.48 0.91 12.61 0 -0.16 -3.37 0.44 -1.76 0.02 -0.48 -0.06 -0.3 > 436.532 > 148.5 > 2 5 10 $$$$