15558357 -OEChem-09042102403D 52 52 0 1 0 0 0 0 0999 V2000 -0.3587 -0.0640 1.9265 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9348 1.3120 -2.0019 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5478 -1.0104 -2.6248 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2452 -0.8179 -1.3136 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0267 1.0927 0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1336 -1.0850 -0.2687 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1112 -0.0242 0.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3434 1.0899 1.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3114 2.4348 0.3617 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2714 0.7235 -1.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5447 -0.5470 -1.5028 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5732 -1.4128 -0.4712 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1468 -2.5398 0.3834 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9356 -0.2875 1.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9568 2.4255 -0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6388 -2.3296 0.6797 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9210 -3.8622 -0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1532 -0.6805 0.6849 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2057 2.6896 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9023 -1.0604 1.4799 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6878 -2.0818 0.7736 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1089 0.3132 0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4385 2.6630 -0.8696 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4562 3.0590 1.4265 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4241 -1.9829 0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1634 1.4033 2.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0271 1.8329 0.6257 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9543 3.2199 -0.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1497 2.7120 1.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6050 -2.5589 1.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3247 -1.0522 1.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8478 2.2104 -1.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2133 -2.2858 -0.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0207 -3.1861 1.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8564 -4.0288 -0.5406 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4375 -3.8765 -1.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2886 -4.7037 0.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9688 -0.9792 1.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6144 -0.1627 0.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3504 -1.0727 2.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9058 -2.4722 -0.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6069 -2.1023 1.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9683 -2.7584 1.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6130 1.1050 -0.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7740 -0.1857 -0.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7326 0.7622 0.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1479 1.9157 -0.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9266 3.6428 -0.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2005 2.4115 -1.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 2.5607 2.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4661 2.7555 1.7262 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3799 4.1428 1.5587 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 11 2 0 0 0 0 4 12 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 25 1 0 0 0 0 8 14 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 15 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 13 30 1 0 0 0 0 14 18 2 0 0 0 0 14 31 1 0 0 0 0 15 19 2 0 0 0 0 15 32 1 0 0 0 0 16 20 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 M END > 15558357 > 1 > 1 104 716 338 750 109 739 658 381 737 43 470 468 32 510 543 714 394 663 411 259 664 630 643 636 283 455 227 60 383 434 624 295 344 654 398 315 615 744 689 213 395 371 524 143 187 573 195 652 215 352 358 651 139 646 457 34 698 58 489 439 713 671 612 322 223 274 388 262 570 595 586 177 35 163 172 9 418 312 334 708 645 20 87 535 519 204 355 273 748 134 551 296 46 76 423 601 37 555 488 412 127 317 602 101 481 48 749 230 705 82 710 424 467 697 318 130 146 226 572 55 73 246 285 476 261 375 542 129 417 365 516 49 11 199 197 402 655 52 39 233 142 533 362 391 117 250 581 237 691 477 444 91 68 108 31 282 178 666 677 574 407 240 21 141 397 390 81 297 290 88 622 200 682 3 113 243 340 667 19 221 208 126 61 392 218 147 529 220 505 133 119 29 463 36 95 745 33 64 75 27 511 17 47 25 23 255 258 151 121 70 118 485 206 540 212 103 219 83 578 585 445 10 305 406 63 98 30 13 161 18 575 278 8 90 71 354 554 105 12 6 329 24 54 183 38 413 56 15 41 53 44 > 23 1 -0.57 10 0.51 11 0.51 12 0.45 13 0.06 14 -0.29 15 -0.29 18 -0.28 19 -0.28 2 -0.57 21 0.14 22 0.14 23 0.14 24 0.14 3 -0.57 31 0.15 32 0.15 4 -0.57 5 0.12 6 0.18 7 0.45 8 0.14 9 0.14 > 7.4 > 10 1 1 acceptor 1 17 hydrophobe 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 1 4 acceptor 1 6 anion 3 18 21 22 hydrophobe 3 19 23 24 hydrophobe 5 5 6 7 10 11 rings > 24 > 0 > 2 > 0 > 0 > 0 > 1 > 7 > 00ED66D500000001 > 38.897 > 50.752 > 11578080 2 17344380811351589712 12293681 25 17845384253582936590 12422481 6 18129400236389124555 12633257 1 18200048351288936403 12788726 201 18263382415191461860 13140716 1 18126571351884451483 13583140 156 18130772478709104824 13965767 371 17487063524459336451 14866123 147 18121769543893340594 16945 1 18340761666893036876 20600515 1 17771921676942570378 20775438 99 16686488308451429727 21330990 113 17901663761600078038 22182313 1 17631467699800022580 23419403 2 17200821915739586063 266924 1 17969804036416436500 4340502 62 17771355171368495889 4409770 3 18409440384969581557 5104073 3 18339062810903738450 7097593 13 17836361927453807091 > 470.43 7.25 3.98 1.72 6.73 0.38 0.59 2.2 -2.36 -4.77 -0.2 -0.06 -0.05 -0.12 > 956.575 > 275.7 > 2 5 10 $$$$