21126389 -OEChem-09042103583D 61 64 0 1 0 0 0 0 0999 V2000 -1.8092 -3.0988 -0.3995 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5843 -0.2317 2.0573 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7942 -0.8145 -0.6070 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5180 -2.6795 1.4759 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4172 0.2578 -2.5462 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2832 -2.2575 -0.4967 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5561 0.7484 1.2168 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6081 -0.7929 -1.0047 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8067 -0.2885 -0.2044 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5927 -1.6753 -0.2240 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4635 0.1259 1.2367 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4097 0.1153 -1.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4984 -1.1046 -1.1678 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4388 0.9428 -0.8807 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3742 2.1087 0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3480 1.6540 1.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4120 -1.3470 1.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1283 -1.4911 -2.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2550 -0.5260 1.8525 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9078 3.4031 -0.5506 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7576 2.3628 0.7522 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3000 -1.9200 1.9763 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6481 -0.1273 -1.4105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9392 0.1079 -0.7162 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3897 1.4090 -0.4932 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7042 -0.9777 -0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6050 1.6246 0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9196 -0.7622 0.3597 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5926 2.5915 -0.9399 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3700 0.5390 0.5828 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9570 2.1035 1.4129 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5640 -1.0849 -0.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4201 0.5022 -2.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2044 0.9546 -0.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3635 -1.7308 -2.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9221 1.2085 -1.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4752 0.7221 -1.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5503 2.1173 2.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3363 1.9546 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3408 -1.9470 -2.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6568 -0.7893 -2.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8335 -2.2916 -2.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0838 -0.2966 2.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8255 4.2203 0.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9257 3.2760 -1.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6098 3.7140 -1.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7010 3.1242 1.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4666 2.7194 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1876 1.4591 1.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6581 -3.2847 0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4493 0.1515 2.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2332 -1.6293 3.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9122 2.6546 0.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5163 -1.6078 0.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9804 3.5263 -0.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5515 2.5086 -0.6102 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6229 2.6816 -2.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4304 -2.2660 -0.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9211 2.0829 1.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2572 2.6409 2.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1192 2.6177 0.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 50 1 0 0 0 0 2 11 1 0 0 0 0 2 51 1 0 0 0 0 3 13 1 0 0 0 0 3 23 1 0 0 0 0 4 22 2 0 0 0 0 5 23 2 0 0 0 0 6 26 1 0 0 0 0 6 58 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 32 1 0 0 0 0 10 13 1 0 0 0 0 10 17 1 0 0 0 0 11 16 1 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 19 2 0 0 0 0 17 22 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 52 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 25 29 1 0 0 0 0 26 28 1 0 0 0 0 27 30 1 0 0 0 0 27 53 1 0 0 0 0 28 30 2 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 M END > 21126389 > 1 > 1 693 341 533 426 28 105 674 144 398 477 211 310 449 106 286 518 184 539 430 137 219 442 699 522 44 479 509 371 386 684 229 257 415 119 312 241 448 73 623 150 304 390 374 47 476 323 311 318 51 181 308 385 552 486 103 204 698 35 520 296 399 530 197 580 344 145 393 633 264 232 75 336 237 516 447 45 635 433 471 350 502 284 70 183 177 600 395 670 42 189 397 512 709 85 303 23 30 441 152 480 80 40 166 41 705 194 244 305 491 148 138 638 27 325 280 610 662 108 683 242 290 608 294 67 2 727 222 493 139 446 110 589 376 157 281 279 588 22 582 355 48 89 575 26 254 203 631 406 13 267 36 15 643 540 76 383 577 87 300 665 56 679 217 704 571 186 672 3 664 18 16 249 452 614 55 564 209 358 517 20 9 91 514 536 603 19 302 606 457 604 111 88 66 251 72 644 208 499 562 542 392 97 597 94 269 37 566 555 4 625 17 200 671 12 498 465 721 173 29 46 551 728 10 32 620 159 529 570 126 500 468 78 53 43 489 525 592 7 338 590 474 616 621 6 14 726 470 164 77 505 90 39 650 494 283 506 165 151 113 58 463 496 117 > 29 1 -0.66 10 0.37 11 0.42 13 0.26 17 -0.1 19 -0.29 2 -0.68 22 0.5 23 0.63 24 0.09 25 -0.14 26 0.08 27 -0.15 28 -0.15 29 0.14 3 -0.41 30 0.08 31 0.28 4 -0.57 43 0.15 5 -0.57 50 0.4 51 0.4 52 0.06 53 0.15 54 0.15 58 0.45 6 -0.53 7 -0.36 > 6 > 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 3 15 20 21 hydrophobe 4 8 10 12 13 rings 5 9 11 14 15 16 rings 6 24 25 26 27 28 30 rings 6 8 9 10 11 17 19 rings > 31 > 0 > 5 > 0 > 0 > 0 > 1 > 13 > 01425CF500000001 > 109.2323 > 66.554 > 10076449 9 16271355448701286831 10498660 4 14836134264453006786 10906281 52 18261117400644485708 10928967 22 13190619507234983936 11135609 201 18059301946903580569 11370993 144 18260265248725205582 11552529 35 17463987009187021970 11961588 58 18059568028611720525 12107183 9 18196647398457627794 12422481 6 16733535010580017370 12633257 1 17968088772649525060 12925494 130 17753894909655743529 13224815 77 13614251377482401150 13583140 156 17917147320586849650 13782708 43 8718554926264768080 13911987 19 15123505947566161700 14251764 30 11458435634398597840 14466204 15 18261388914896165532 14739800 52 18118681024563042921 14950920 106 17241053213635484761 14951699 99 18336551594733740068 15238133 3 18260839193884926660 15463212 79 18201994426572291847 16110190 28 16732987565701231460 17492 54 15410608139051965969 19438510 23 18196097638565323753 20511986 3 17846484929626591690 20715895 44 17987522494277957665 20775530 9 9654706557830182573 21033648 29 18336555944785926904 21403212 168 17240757346945746149 22122407 14 18199464553649292800 22182313 1 15337678705524368903 2838139 119 18126565622620111885 392239 28 18042706034204779689 46194498 28 12678305251565147489 474113 269 13840555107670328617 484985 159 14707481542863636491 5104073 3 18334292054824218954 6328613 192 18041856090352728004 7226269 152 18342455937408853816 9981440 41 18343586260836553275 999808 66 14635139102574120024 > 596.88 13.6 3.08 1.97 15.28 0.76 0 10.25 4.62 -1.49 0.2 -0.87 -0.53 0.09 > 1300.752 > 325.9 > 2 5 10 $$$$