61049 -OEChem-10091917053D 40 41 0 0 0 0 0 0 0999 V2000 2.2747 -1.9032 -1.6208 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8635 0.1982 0.2549 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9345 -2.3124 1.2936 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2754 -1.9012 1.9019 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3363 -2.4598 -1.2208 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7980 -0.7830 -1.5502 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2315 -0.0436 -0.0549 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4277 0.1663 0.6895 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9395 2.2519 0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5064 1.3985 -0.8691 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3960 1.5099 1.4533 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0687 1.3117 -0.9672 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4188 -0.1211 -0.7238 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1251 2.0414 -0.7393 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0874 0.7953 1.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7507 0.5992 -1.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7123 -0.5135 0.5704 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4379 1.6182 0.5557 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8358 -1.3407 -0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2900 -0.5119 0.9806 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2674 3.0803 -0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9160 2.6893 0.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1733 1.8026 -0.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9445 1.6538 -1.8403 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2417 2.2149 2.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1394 0.7758 1.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8466 0.5673 -0.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3912 1.8753 -1.8497 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4235 -0.5571 -0.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8656 -0.5302 -1.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5074 1.7441 -1.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2206 3.1323 -0.7709 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7206 0.2610 2.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3188 1.5409 0.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9961 1.3177 -1.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9526 -0.0943 -2.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3188 -0.2243 1.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6148 -1.6023 0.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4640 2.1017 0.6506 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0240 1.9933 1.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 19 1 0 0 0 0 2 6 1 0 0 0 0 2 20 1 0 0 0 0 3 19 2 0 0 0 0 4 20 2 0 0 0 0 5 6 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 19 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 20 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 15 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 16 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 17 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 18 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 M END > 61049 > 1 > 3 415 221 542 297 676 289 603 7 614 19 34 484 616 357 385 155 362 14 464 397 309 710 6 769 557 470 609 13 592 11 142 333 216 700 109 639 58 76 566 78 219 568 15 551 389 300 493 375 474 4 447 593 348 42 72 36 706 490 558 471 239 225 571 444 652 543 112 44 228 697 32 313 424 70 51 5 625 758 88 768 160 270 685 262 139 660 183 82 234 466 550 381 694 488 141 746 149 392 272 71 45 79 335 18 90 299 227 159 785 132 30 165 563 171 135 96 310 302 66 23 410 191 671 376 101 37 414 83 387 661 25 437 20 530 38 602 382 69 163 100 695 197 168 269 443 52 288 16 17 2 417 54 91 174 151 22 212 453 690 179 255 347 621 265 167 68 664 28 80 43 605 35 122 1 152 56 8 > 12 1 -0.14 15 0.3 16 0.3 17 0.3 18 0.3 19 0.58 2 -0.14 20 0.58 3 -0.38 4 -0.38 7 -0.66 8 -0.66 > 9.4 > 5 1 3 acceptor 1 4 acceptor 4 1 2 5 6 hydrophobe 6 7 9 11 12 15 16 rings 6 8 10 13 14 17 18 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000EE7900000003 > 19.7429 > 25.371 > 10366900 7 18272377476858296176 10498660 4 17846498175142260658 10730089 43 18259984868659291620 11128504 68 15697999651818474129 12596602 18 16515688883111328177 12616971 3 17274549702743247727 12633257 1 16660640808410335268 12969540 114 18131629006287292925 13533116 47 18187644640088333819 13583140 156 18337676416064935251 14123255 52 18202003265640691318 14178342 30 17386581274227003034 14251732 14 14476955727175757549 14251757 5 16127514038498306847 14251758 9 13407065986297447175 14251764 38 18195244421420105997 14341114 328 16877945001074650972 14468879 13 18410579495848050715 14528608 73 17988922275558715141 14774955 27 18343300374848743404 15375358 24 18333454252490557387 15961568 22 18260551121253387388 193927 3 10737274737022204552 20645477 70 18130792226710171002 212916 134 17531251617449371387 21388113 180 18270114755070118024 21756936 100 18118122713770230692 23559900 14 18042417845387576614 341906 21 17894921723680759367 34797466 226 18272935982179884103 495365 180 18336825290764808066 633830 44 16988021421756115171 7064713 232 17023184959048408186 > 424.73 13.14 2.76 1.79 5.07 0.45 0.09 -8.49 -0.57 -1.7 0.02 -0.48 0.75 1.22 > 775.838 > 272.8 > 2 5 10 $$$$