71886 -OEChem-05102400343D 43 45 0 1 0 0 0 0 0999 V2000 -3.5346 2.2395 -0.0045 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1800 -1.0653 -1.7211 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5023 -2.0771 0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4937 -2.3696 1.0382 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5510 0.5103 -1.8005 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4965 -0.1376 0.0042 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4135 1.1136 0.1289 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6407 1.9504 -0.3368 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3396 2.5712 0.4801 N 0 3 0 0 0 0 0 0 0 0 0 0 4.9862 3.1490 1.2211 N 0 5 0 0 0 0 0 0 0 0 0 0 -2.1223 1.1904 0.4993 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7116 0.8066 0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8854 -0.4053 -0.3098 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9237 1.1384 -0.4581 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4563 -0.2478 -0.8727 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1507 0.7346 1.6409 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9259 1.0467 -0.7267 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2377 -1.7126 0.3254 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5581 0.7963 -0.6045 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8335 0.8559 0.2217 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5566 -0.4711 0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2643 -1.4169 1.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4977 -0.7153 -0.7847 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9320 -2.6415 1.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1652 -1.9400 -0.8032 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8823 -2.9031 0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8968 1.1873 1.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9518 -0.5338 -1.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9666 1.8604 -1.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6154 1.6732 1.9663 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8964 -0.0535 1.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3124 0.5250 2.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4605 1.9613 -0.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6405 1.1396 -1.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6413 0.2207 -0.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5257 1.3437 1.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5811 1.0969 1.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7532 -2.9330 0.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5240 -1.2236 1.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7269 0.0113 -1.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7111 -3.3917 1.9058 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9029 -2.1452 -1.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4012 -3.8571 0.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 15 2 0 0 0 0 3 18 1 0 0 0 0 3 38 1 0 0 0 0 4 18 2 0 0 0 0 5 19 2 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 7 14 1 0 0 0 0 7 19 1 0 0 0 0 7 36 1 0 0 0 0 8 9 2 0 0 0 0 8 20 1 0 0 0 0 9 10 2 0 0 0 0 11 14 1 0 0 0 0 11 27 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 13 28 1 0 0 0 0 14 15 1 0 0 0 0 14 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 39 1 0 0 0 0 23 25 2 0 0 0 0 23 40 1 0 0 0 0 24 26 2 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 M CHG 2 9 1 10 -1 M END > 71886 > 1 > 4 563 230 660 625 167 413 614 136 400 356 535 580 325 47 432 69 23 55 5 439 627 225 704 267 107 262 92 180 541 241 141 531 132 84 365 185 269 663 75 67 28 328 11 243 506 165 459 553 540 35 493 275 260 130 303 637 154 349 174 103 39 482 108 650 36 319 586 16 131 696 249 456 247 207 50 417 232 298 19 629 479 222 3 624 695 212 34 221 43 522 405 7 48 435 600 484 160 32 31 386 122 438 334 198 315 214 246 109 462 153 236 9 163 565 99 238 332 60 667 390 373 70 370 501 643 33 287 317 111 313 208 215 193 559 693 17 341 224 345 566 597 58 237 37 513 440 450 121 2 542 290 628 46 30 8 534 110 166 511 442 21 234 173 42 520 22 98 460 140 71 10 101 486 223 178 582 106 1 619 147 266 190 176 631 374 196 652 270 388 115 72 26 377 27 391 126 509 467 431 > 31 1 -0.45 10 -0.37 11 0.44 12 0.23 13 0.36 14 0.28 15 0.58 18 0.66 19 0.57 2 -0.57 20 0.45 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.65 36 0.37 38 0.5 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.57 6 -0.59 7 -0.65 8 -0.56 9 0.69 > 6.8 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 3 12 16 17 hydrophobe 3 3 4 18 anion 4 6 11 14 15 rings 6 21 22 23 24 25 26 rings 7 1 6 11 12 13 14 15 rings > 26 > 0 > 4 > 0 > 0 > 0 > 1 > 2 > 000118CE00000004 > 66.3546 > 54.535 > 11405975 8 18340770355617437488 11796584 16 18411423868985393383 12107183 9 18050570634018620441 12596602 18 18201163242835838411 12633257 1 18269847440852874019 12670546 56 18409164403008518981 12892183 10 18338236067267344853 13073987 5 18340771528760538329 13167823 11 18410855460154613591 13533116 47 18408605846463405712 13583140 156 18269832180765889049 13914758 101 18265327314735096373 14341114 176 18336272257832409017 14420673 8 18194969530454518174 14739800 52 17346021373269403976 14910302 57 17895185589217703717 15196674 1 18410293631451504487 15537594 2 17676776370230497027 15880784 105 18342463663827672259 17349148 13 18059573538411417245 17492 89 18410573989626104330 17844677 252 18410578348896869857 17857418 61 18334293128328477259 1813 80 16587744243876571085 19958102 18 18040984125912887415 21033648 29 16700030640655639458 21065198 48 18342178881747294257 21859007 373 17606662657227392333 2215653 11 17968093075932390639 22950370 63 18188495662103738190 23559900 14 18408600370486027169 239999 70 18342461448294434262 25222932 49 18056758964669294430 3004659 81 18260830375752396194 3411729 13 18271522092116175272 3421961 26 18409444757441565144 4073 2 18261116317621708592 465052 167 18341054008649027982 474 4 12966830356604143642 5104073 3 18343308071736125817 7970288 3 18048031870814485938 960060 61 17386014931681589950 9709674 26 18188214294079100002 > 490.54 14.9 3.14 1.25 2.48 0.14 0.03 -3.14 -1.94 -3.43 -0.97 -0.12 -0.08 0.5 > 1032.256 > 277.7 > 2 5 10 $$$$