9839306 -OEChem-04242401543D 46 47 0 1 0 0 0 0 0999 V2000 -0.3788 -0.7940 -0.0798 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8245 -0.2174 -1.9688 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4576 2.3225 -0.3693 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4678 0.4475 0.8749 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2145 0.0437 -0.3623 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9783 -0.6937 0.0424 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7377 1.7482 0.8422 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0262 0.1189 2.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4934 -0.6434 -0.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7586 -0.5385 -0.7909 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7167 -0.0934 -0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5982 -0.6692 -0.7983 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9488 -0.9499 -0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9657 1.3873 -0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8183 0.7760 -1.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7492 -0.9812 0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5546 0.0601 0.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9953 1.1911 -0.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8836 -2.3700 0.6517 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7653 0.2026 1.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9714 -0.0647 0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9599 -0.2826 -0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1473 0.6999 -1.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0939 -1.6934 0.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8295 1.6958 1.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3673 2.5507 1.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4436 2.0482 -0.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4543 -0.8879 2.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8099 0.8325 2.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2403 0.1719 2.9815 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4420 -1.7306 -0.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5949 -1.3484 -1.6597 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1043 0.8359 -2.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9804 1.4454 -1.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4712 -0.7604 0.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7174 -2.0193 -0.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6305 -0.7242 -0.8729 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0472 1.9771 -0.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4555 1.6529 0.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6168 1.6909 -0.9118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9480 -3.0861 -0.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7800 -2.4940 1.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0173 -2.6290 1.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7217 -0.4888 2.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8124 1.2072 1.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8363 -0.4759 -0.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 12 1 0 0 0 0 2 10 2 0 0 0 0 3 18 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 23 1 0 0 0 0 6 10 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 2 0 0 0 0 9 31 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 32 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 18 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 22 3 0 0 0 0 22 46 1 0 0 0 0 M END > 9839306 > 1 > 1 449 549 547 568 610 77 69 621 137 466 384 332 109 619 115 590 129 575 304 223 406 377 649 240 331 486 607 355 527 426 637 54 414 646 12 587 116 401 595 520 368 323 29 105 183 318 23 41 442 125 15 286 490 559 438 306 208 606 320 328 636 231 425 177 5 457 147 219 652 467 170 162 602 581 364 36 474 159 495 150 97 251 282 519 42 654 385 113 267 579 155 220 128 171 634 383 134 197 3 380 102 450 245 255 612 280 22 473 123 496 229 224 10 533 585 139 247 596 185 263 201 187 620 98 190 624 609 202 399 225 48 213 315 359 254 16 107 60 58 106 656 189 45 146 444 13 503 655 605 55 271 617 64 563 9 259 365 576 99 154 120 103 86 305 59 2 658 130 614 237 83 181 6 153 38 632 350 30 89 207 68 555 11 73 591 132 127 121 491 72 333 25 87 7 546 67 71 664 78 647 81 43 26 250 236 8 397 33 230 586 352 24 163 14 20 66 37 403 249 65 18 49 641 124 500 35 114 597 410 39 268 104 62 56 378 573 165 28 199 166 118 92 117 295 161 238 91 51 > 26 1 -0.43 10 0.72 11 -0.28 12 0.42 13 0.14 14 0.14 15 0.06 16 -0.28 17 -0.12 18 0.49 19 0.14 2 -0.57 20 0.34 21 -0.2 22 -0.18 23 0.1 24 0.1 3 -0.57 31 0.15 4 -0.19 46 0.18 5 -0.06 6 -0.1 7 0.09 8 0.09 9 -0.19 > 6 > 6 1 2 acceptor 1 22 hydrophobe 1 3 acceptor 3 11 13 14 hydrophobe 3 4 7 8 hydrophobe 5 12 15 16 17 18 rings > 22 > 0 > 3 > 0 > 0 > 0 > 1 > 5 > 009622CA00000001 > 29.436 > 30.447 > 10 15 18260264187910825976 10366900 7 18335975450102234651 11045977 3 18341049722387431763 11315181 36 17240491307759601133 11646440 116 14189578554603937523 12166972 35 16702016508741803801 12236239 1 17022908968734248415 12403259 415 17846487124054628569 12507557 5 17060620022712193322 12516196 113 15791449335564802583 12553582 1 16226037942083576330 12596602 18 17530969098204861784 12633257 1 18410285943539017057 12788726 201 14346059911803506853 13533116 47 18188481385828021771 14123256 10 13045945707591536758 14170010 4 15985108505072569086 14251764 18 17918272065278942644 14341114 176 18334861631911956668 15183329 4 16271934826603791224 15537594 2 16877656881198146866 15788980 27 12103844583805714308 17844677 252 18335426755572569052 1813 80 16009037129331087990 20281389 69 18343863316650287872 21033648 29 18058998515104544921 21065198 48 17023458642775056665 21521721 280 15430329074445105900 21792961 116 18200882790694443982 22224240 67 17531245088798375442 23402539 116 12679455379039537032 23536379 177 18333450924798244618 23559900 14 18337388361324999049 23569943 247 14403252061399559956 23622692 88 17676490561969095895 339767 52 16443066114648270097 34797466 226 18340498828544451660 3545911 37 17704353268827261815 5486654 2 13840270282196691240 57724786 102 17346590932871415216 59755656 215 18408606933143600239 59755656 520 16559026091312896471 9971528 1 14117803522965361840 9996256 80 18060698390446336559 > 435.14 16.17 1.59 1.3 2.9 0.18 0.24 -0.34 1.31 -0.58 0.11 0.29 0.08 0.61 > 899.792 > 253.1 > 2 5 10 $$$$