70630416 -OEChem-05042410163D 41 43 0 1 0 0 0 0 0999 V2000 6.2907 0.9423 -0.6080 I 0 0 0 0 0 0 0 0 0 0 0 0 1.9471 -0.4372 -1.8811 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8535 -1.9810 2.2216 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7453 2.2404 1.6488 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3627 2.5067 -0.1438 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0563 -1.5704 -1.4008 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7685 -0.1617 0.7220 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0297 -1.5279 0.6802 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8567 -0.2685 -0.4179 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5206 -0.2345 -0.9076 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1178 0.2984 0.4858 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3483 -1.5819 0.1991 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4057 -1.3448 1.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4690 0.6920 -1.6755 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1691 -1.6242 -0.7907 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0136 1.7890 0.6009 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1331 -1.5268 -0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4442 -1.4608 0.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2695 -0.2480 0.2428 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1091 0.9315 0.9699 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1946 -0.3044 -0.7996 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8739 2.0547 0.6547 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9592 0.8187 -1.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7989 1.9984 -0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1449 0.5613 -0.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7656 -0.1003 1.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5400 -2.4943 -0.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0221 1.6717 -1.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7041 0.2666 -2.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9918 -1.6566 -0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4513 -2.3775 -0.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5550 -1.9747 -1.7558 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2026 -1.4885 1.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6914 3.2156 1.7401 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2819 -1.4965 1.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0041 -2.3746 0.3456 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3899 0.9878 1.7827 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3276 -1.2169 -1.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7486 2.9733 1.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6792 0.7752 -1.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3942 2.8729 -0.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 13 2 0 0 0 0 4 16 1 0 0 0 0 4 34 1 0 0 0 0 5 16 2 0 0 0 0 6 17 2 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 8 33 1 0 0 0 0 9 12 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 26 1 0 0 0 0 12 13 1 0 0 0 0 12 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 37 1 0 0 0 0 21 23 2 0 0 0 0 21 38 1 0 0 0 0 22 24 2 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > 70630416 > 1 > 1 489 372 481 35 286 525 602 25 166 217 249 686 250 472 295 209 648 384 449 29 668 575 236 49 359 473 276 4 465 192 39 155 223 139 366 224 452 27 410 31 40 645 562 671 287 342 469 258 20 653 446 154 393 187 422 119 94 332 137 614 117 378 238 76 546 111 267 225 403 587 532 329 77 288 345 377 163 658 50 59 486 190 135 179 654 467 292 99 21 57 71 141 451 26 13 147 509 91 105 362 56 90 523 65 604 227 596 310 461 257 536 207 454 28 424 455 78 533 340 240 30 109 499 63 270 242 51 219 344 260 421 81 496 188 647 43 182 199 550 75 636 132 98 371 514 479 419 106 597 55 19 459 397 38 388 195 483 409 400 214 245 580 355 10 248 175 298 7 611 370 586 14 535 172 208 608 167 5 407 551 252 676 142 87 222 585 82 143 108 37 229 313 23 80 181 191 659 231 615 162 297 24 488 116 524 3 61 324 6 399 89 462 176 263 107 405 86 > 30 1 -0.19 10 0.23 11 0.36 12 0.28 13 0.58 14 0.19 16 0.66 17 0.57 18 0.2 19 -0.14 2 -0.45 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.57 33 0.37 34 0.5 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 5 -0.57 6 -0.57 7 -0.59 8 -0.65 9 0.44 > 6.8 > 10 1 1 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 3 4 5 16 anion 4 7 9 12 13 rings 6 19 20 21 22 23 24 rings 7 2 7 9 10 11 12 13 rings > 24 > 0 > 4 > 0 > 0 > 0 > 1 > 4 > 0435BC1000000001 > 69.4428 > 54.766 > 10498660 4 18343301444955067561 10670039 82 18272937081380632585 10906281 52 17532391918803252566 11089746 13 18410847759457658367 11552529 35 14780415477739058177 12596602 18 13767936702166594517 12633257 1 15574712530051133537 13878862 14 17606374607119143511 13911882 115 8286196167122057676 1420 369 9439403540899984881 14251751 18 9367347020387460509 14528608 73 18412257329575817749 146900 427 12829790538611529718 14739800 52 18268127885928741177 14848178 96 18333733541577139277 15183329 4 18060425676907419566 15210252 30 17822020843211986004 15238133 3 18260823770161156754 1601671 61 17676210182082159438 17349148 13 11239998957890312655 17780758 139 11602818004506423895 17980427 26 18193537073694633694 18222031 100 13039191377439407150 193927 3 10879989194808482437 20626108 58 12247682625720645710 20645477 70 12535336943889583003 21033648 29 18262519307085163816 21424621 283 18187088407811565424 21503847 285 18409167731465547180 21781051 124 11025788787987052032 21864079 5 18412537730668429107 22289505 5 18343588443196462780 22393880 68 18413105087215955131 23559900 14 17131829888926776867 2838139 119 18343018912799509309 312425 54 12107777476858716461 341906 21 18335135410618217059 392239 28 12540702560395493565 4340502 62 11818994106666837444 46194498 28 17773611600607637182 465052 167 9871476387953142644 5104073 3 17167865266015103827 5895379 119 17845093952490539657 59755656 215 18344148090357222892 6328613 192 18335429001782650676 633830 44 18261390126150393542 > 476.25 14.98 2.4 1.6 9.82 0.59 -0.07 8.37 3.61 0.24 -0.67 -0.94 -0.22 0.17 > 977.489 > 279.1 > 2 5 10 $$$$