73194485 -OEChem-03262310393D 89 92 0 1 0 0 0 0 0999 V2000 2.9910 1.1877 1.3669 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2276 -1.6432 -1.2858 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0764 1.9588 -1.3453 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0360 -4.3060 -0.4409 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7471 -0.3769 -0.2807 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3136 3.5550 1.5124 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7813 0.5958 2.5490 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8137 3.9537 0.7562 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6531 2.3240 -0.5275 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2003 -3.8820 -0.0770 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3798 -1.0293 0.6337 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3877 4.0253 -0.5413 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9049 -2.2679 1.0560 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0317 2.9670 0.0637 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3217 0.2545 0.3021 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7255 3.4393 -0.3494 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3187 -3.2010 0.5753 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3107 4.5499 -1.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5125 2.5409 -1.6904 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9509 3.7799 -2.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8500 0.2617 0.1499 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4892 -4.1712 0.4107 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1840 -4.8600 -0.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6688 -4.9874 -0.9033 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7347 1.2802 0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1104 0.6842 0.8927 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6084 -1.8839 -0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3241 3.0359 -0.8083 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8456 -3.6509 0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8385 0.8105 2.3916 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2462 -0.3064 0.6382 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5123 -2.5598 1.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0174 3.8937 -0.8629 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9411 -1.1451 0.3957 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4191 -1.1884 0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7683 3.4508 0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5227 -1.9530 -0.7538 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9584 2.4832 1.0768 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6344 1.0306 1.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0285 -1.9133 -0.7617 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3984 2.6078 0.6005 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7554 -2.8758 -0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6958 -0.9139 -1.4696 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1498 -2.8389 -0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0901 -0.8769 -1.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8172 -1.8395 -0.7768 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6800 3.7248 0.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0915 -3.0099 1.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0893 5.0870 -0.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5785 5.2806 -1.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4973 1.6702 -2.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5343 2.7108 -1.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1843 3.4933 -3.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7193 4.3553 -2.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0503 0.1498 -0.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4722 -4.9141 1.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4711 -3.6886 0.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5013 -4.2223 -1.7507 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6856 -5.8261 -1.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2251 -4.9329 -1.9019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3488 -5.9212 -0.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4356 1.6672 0.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5924 -1.3151 1.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5172 -0.1209 2.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1071 1.5909 2.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 1.1098 2.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0300 -1.2981 1.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1731 0.0471 1.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4352 -0.4151 -0.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6848 4.8749 -0.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7308 -2.9178 2.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0799 -1.6499 0.9155 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1504 3.1691 -1.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3888 4.8731 -1.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5405 -2.9093 1.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2882 -1.5382 1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1843 -2.9961 -0.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1458 -1.5836 -1.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7973 3.0764 1.9854 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3063 2.8973 -0.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2278 0.7108 -0.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0689 1.9869 1.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5241 2.3157 -0.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2465 -3.6580 0.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1433 -0.1596 -2.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2216 4.5063 0.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7159 -3.5880 0.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6097 -0.0987 -2.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9028 -1.8106 -0.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 2 0 0 0 0 2 27 2 0 0 0 0 3 28 2 0 0 0 0 4 29 2 0 0 0 0 5 35 2 0 0 0 0 6 36 2 0 0 0 0 7 39 2 0 0 0 0 8 41 1 0 0 0 0 8 86 1 0 0 0 0 9 16 1 0 0 0 0 9 19 1 0 0 0 0 9 25 1 0 0 0 0 10 17 1 0 0 0 0 10 24 1 0 0 0 0 10 29 1 0 0 0 0 11 21 1 0 0 0 0 11 27 1 0 0 0 0 11 63 1 0 0 0 0 12 28 1 0 0 0 0 12 33 1 0 0 0 0 12 70 1 0 0 0 0 13 32 1 0 0 0 0 13 35 1 0 0 0 0 13 75 1 0 0 0 0 14 36 1 0 0 0 0 14 38 1 0 0 0 0 14 80 1 0 0 0 0 15 34 1 0 0 0 0 15 39 1 0 0 0 0 15 81 1 0 0 0 0 16 18 1 0 0 0 0 16 28 1 0 0 0 0 16 47 1 0 0 0 0 17 22 1 0 0 0 0 17 27 1 0 0 0 0 17 48 1 0 0 0 0 18 20 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 20 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 21 55 1 0 0 0 0 22 23 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 24 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 26 30 1 0 0 0 0 26 31 1 0 0 0 0 26 62 1 0 0 0 0 29 32 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 33 36 1 0 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0 34 35 1 0 0 0 0 34 37 1 0 0 0 0 34 76 1 0 0 0 0 37 40 1 0 0 0 0 37 77 1 0 0 0 0 37 78 1 0 0 0 0 38 39 1 0 0 0 0 38 41 1 0 0 0 0 38 79 1 0 0 0 0 40 42 2 0 0 0 0 40 43 1 0 0 0 0 41 82 1 0 0 0 0 41 83 1 0 0 0 0 42 44 1 0 0 0 0 42 84 1 0 0 0 0 43 45 2 0 0 0 0 43 85 1 0 0 0 0 44 46 2 0 0 0 0 44 87 1 0 0 0 0 45 46 1 0 0 0 0 45 88 1 0 0 0 0 46 89 1 0 0 0 0 M END > 73194485 > 1.4 > 1 316 655 7 514 291 69 707 118 352 703 416 21 163 647 110 23 467 29 418 705 377 585 505 98 79 169 674 107 197 190 150 359 419 589 420 369 123 649 257 202 135 714 534 15 362 143 704 333 417 537 696 458 77 535 246 600 276 587 453 146 189 191 302 151 659 105 718 720 475 74 94 73 85 491 479 607 563 126 56 465 332 204 119 613 92 702 513 308 428 232 211 562 295 384 716 36 301 376 46 152 157 22 451 396 259 324 84 235 473 262 658 303 469 383 171 343 185 42 354 701 116 289 721 504 527 653 459 700 102 209 294 449 628 82 319 114 515 604 93 443 194 88 6 609 44 697 360 520 356 286 378 195 345 17 699 198 226 213 165 141 234 62 464 430 196 374 586 634 153 30 180 227 556 393 210 40 336 373 31 496 614 650 477 495 497 72 290 353 724 605 242 164 438 199 662 594 621 337 452 342 24 686 321 719 312 160 39 254 158 326 542 140 117 706 427 131 501 543 472 446 16 502 54 49 63 19 11 432 41 80 298 121 334 37 567 402 629 391 155 323 304 59 122 412 426 498 678 408 252 478 280 488 57 561 175 640 281 68 406 201 3 436 66 404 268 2 595 307 168 665 461 571 112 149 8 34 76 144 52 167 91 379 14 331 45 442 468 5 652 466 83 64 20 401 > 50 1 -0.57 10 -0.66 11 -0.73 12 -0.73 13 -0.73 14 -0.73 15 -0.73 16 0.36 17 0.36 19 0.3 2 -0.57 21 0.36 24 0.3 25 0.57 27 0.57 28 0.57 29 0.57 3 -0.57 32 0.36 33 0.36 34 0.36 35 0.57 36 0.57 37 0.14 38 0.36 39 0.57 4 -0.57 40 -0.14 41 0.28 42 -0.15 43 -0.15 44 -0.15 45 -0.15 46 -0.15 5 -0.57 6 -0.57 63 0.37 7 -0.57 70 0.37 75 0.37 8 -0.68 80 0.37 81 0.37 84 0.15 85 0.15 86 0.4 87 0.15 88 0.15 89 0.15 9 -0.66 > 7.2 > 18 1 1 acceptor 1 11 donor 1 12 donor 1 13 donor 1 14 donor 1 15 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 8 donor 3 26 30 31 hydrophobe 5 10 17 22 23 24 rings 5 9 16 18 19 20 rings 6 40 42 43 44 45 46 rings > 46 > 0 > 5 > 0 > 0 > 0 > 1 > 972 > 045CDBF500000001 > 113.6857 > 91.363 > 10290309 65 17399242335757760305 10439779 11 18411690011730730362 10462674 296 18267303123259163038 10675989 125 18336264660135430836 11513181 2 18340498784966849150 12440605 4 18339943558288110873 13560911 43 18041547109756191264 14117953 113 18338232769471238854 14118638 360 18202562869393200107 14415361 349 18340492140979801828 15082195 135 18409444791463946711 15276724 80 18272649018462296347 15320467 1 18338518658866818006 15406563 185 17701837680591436692 16628084 112 18263363758650574429 17627616 140 18337122223745262581 20028762 73 18411415137712311500 20764821 26 18336274448598377476 21133410 38 18343308028907635435 21583282 1 18058994207795912975 4408954 87 17915159429871542138 4573279 73 18412824703509032263 6371009 1 18338507655561642834 9961470 85 18268985384913641641 > 864.84 17.75 8.1 1.64 16.96 0.98 0.17 4.84 -0.52 -4.87 -2.13 -0.62 -1.03 -3.1 > 1807.333 > 486.4 > 2 5 10 $$$$