24790380 -OEChem-05032421083D 71 77 0 1 0 0 0 0 0999 V2000 7.4300 -1.9518 -3.1602 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.3189 7.0417 0.4200 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9145 0.8741 -1.6412 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8103 1.4732 -0.8512 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8161 -1.0496 1.4016 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0812 -2.6364 1.3006 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6263 -0.8298 1.3751 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5889 -0.1634 -0.3824 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3975 -0.6424 0.0470 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6177 0.5673 1.0389 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8503 0.8474 0.7899 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6006 -0.1308 1.7347 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5969 -1.2865 2.0317 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1707 1.4140 2.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4076 0.5243 -0.5791 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6605 0.5408 -0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8271 -0.5013 0.9349 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7666 -1.5061 0.9535 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0515 -2.6750 1.6387 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4577 2.8193 1.7522 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4984 -0.5226 -1.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5751 -0.9488 -0.7039 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8066 -3.1514 0.3508 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7150 -3.4792 2.5655 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4667 3.7964 1.8473 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7147 3.1480 1.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5084 0.5563 -1.7176 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2252 -4.4319 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1336 -4.7597 2.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4170 0.0781 -1.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8822 -2.2747 -1.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8887 -5.2361 0.9162 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7328 5.1021 1.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9808 4.4536 0.8323 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9630 -4.9424 -1.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7258 0.5542 -1.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2297 1.5605 -2.6447 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9898 5.4307 0.9276 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5659 -0.2208 -1.8631 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0310 -2.5738 -1.7417 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8728 -1.5467 -2.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6645 1.5563 -1.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1682 2.5627 -2.8908 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3856 2.5604 -2.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1557 1.8770 0.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8994 0.3748 2.6597 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3578 -1.2844 3.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0978 0.9755 2.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4822 1.4213 3.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9164 -0.7181 -2.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0089 -1.4582 -1.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3243 -2.5301 -0.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9137 -3.1179 3.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5099 3.5670 2.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5049 2.4046 1.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6513 -5.3853 2.9254 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2270 1.1186 -0.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2363 -3.0999 -0.7282 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2220 -6.2349 0.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 5.8544 1.5204 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9663 4.6961 0.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7347 -4.5817 -2.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0159 -4.6076 -1.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9573 -6.0373 -1.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9577 -0.2230 -0.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2862 1.5738 -3.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2149 0.5904 -2.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2522 -3.6114 -1.9784 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6126 1.5543 -0.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9512 3.3445 -3.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1165 3.3406 -2.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 1 41 1 0 0 0 0 2 38 1 0 0 0 0 3 15 2 0 0 0 0 4 16 2 0 0 0 0 5 17 2 0 0 0 0 6 18 2 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 18 1 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 8 21 1 0 0 0 0 9 16 1 0 0 0 0 9 18 1 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 45 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 46 1 0 0 0 0 13 19 1 0 0 0 0 13 47 1 0 0 0 0 14 20 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 19 23 1 0 0 0 0 19 24 2 0 0 0 0 20 25 2 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 30 2 0 0 0 0 22 31 1 0 0 0 0 23 28 2 0 0 0 0 23 52 1 0 0 0 0 24 29 1 0 0 0 0 24 53 1 0 0 0 0 25 33 1 0 0 0 0 25 54 1 0 0 0 0 26 34 2 0 0 0 0 26 55 1 0 0 0 0 27 36 2 0 0 0 0 27 37 1 0 0 0 0 28 32 1 0 0 0 0 28 35 1 0 0 0 0 29 32 2 0 0 0 0 29 56 1 0 0 0 0 30 39 1 0 0 0 0 30 57 1 0 0 0 0 31 40 2 0 0 0 0 31 58 1 0 0 0 0 32 59 1 0 0 0 0 33 38 2 0 0 0 0 33 60 1 0 0 0 0 34 38 1 0 0 0 0 34 61 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 36 42 1 0 0 0 0 36 65 1 0 0 0 0 37 43 2 0 0 0 0 37 66 1 0 0 0 0 39 41 2 0 0 0 0 39 67 1 0 0 0 0 40 41 1 0 0 0 0 40 68 1 0 0 0 0 42 44 2 0 0 0 0 42 69 1 0 0 0 0 43 44 1 0 0 0 0 43 70 1 0 0 0 0 44 71 1 0 0 0 0 M END > 24790380 > 1 > 1 17 37 7 25 46 40 13 34 36 27 35 2 18 38 4 47 41 30 45 21 24 44 42 11 3 16 20 39 12 26 28 32 5 19 10 48 14 22 6 8 29 43 33 15 23 31 9 > 61 1 -0.11 10 0.36 11 0.06 12 0.06 13 0.44 14 0.14 15 0.57 16 0.57 17 0.57 18 0.69 19 -0.14 2 -0.18 20 -0.14 21 0.44 22 0.12 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.14 28 -0.14 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.14 36 -0.15 37 -0.15 38 0.18 39 -0.15 4 -0.57 40 -0.15 41 0.11 42 -0.15 43 -0.15 44 -0.15 5 -0.57 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.15 61 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.66 70 0.15 71 0.15 8 -0.42 9 -0.24 > 6.6 > 12 1 1 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 7 10 11 12 13 rings 5 7 9 10 16 18 rings 5 8 11 12 15 17 rings 6 19 23 24 28 29 32 rings 6 20 25 26 33 34 38 rings 6 22 30 31 39 40 41 rings 6 27 36 37 42 43 44 rings > 44 > 4 > 0 > 0 > 0 > 0 > 1 > 4 > 017A456C00000001 > 147.6733 > 61.602 > 10974685 15 17899401258464140478 10985338 8 16372393780227501124 11115154 58 17489019367189517297 11285246 1 18271239405104203301 11297750 10 18046930421538950018 11421498 54 17908410360468339245 11445158 3 17980238388726005019 11578080 2 17837225023054499171 11621639 336 17621890790525723137 12633046 712 18196959839879101820 12788726 201 18124604089591501314 13911987 19 18264501589106380646 14068700 675 13901897887053187054 14415360 78 18409738361158305617 15198563 99 17985271768523127988 15297060 5 17895482406382468525 15324884 4 18116161158275364665 15484559 13 18267286652502675191 15684973 49 17691968164337816626 15775530 1 18121211249536092898 15815584 197 17475456847994540616 16114785 44 17766592078554079208 19315958 150 17765170740880390907 20775438 99 17841683465163890407 21716022 299 17541653916228801359 21857420 4 17111521673244780797 27425 322 18194095591210144685 3388396 114 18126577708700287830 4058900 60 17898294905439096295 44802255 64 17678201363423820046 508180 173 18340763737405572585 5265222 85 18113909247103883367 613672 6 18343590642552021130 9658208 31 18187358878739048929 > 874.89 12.28 8.62 3.1 1.77 7.08 -1.06 -0.17 -16.92 2.95 4.55 -0.71 -0.44 7.29 > 1940.188 > 478.9 > 2 5 10 $$$$