80808 -OEChem-10101916003D 72 73 0 0 0 0 0 0 0999 V2000 0.8118 0.4086 -2.2899 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7975 -2.3145 -0.3053 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6469 0.4004 -2.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6325 -2.3440 -0.3324 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5014 -0.3660 2.6142 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5053 2.5849 0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8491 0.2091 -1.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8393 -1.0945 -0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7666 -0.1552 1.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7878 1.2920 0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7274 0.0428 0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7220 0.0517 0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4548 0.2218 -1.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4449 -1.1259 -0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5161 0.0173 0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5108 0.1144 0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3944 -0.1487 1.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3933 1.2607 0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1771 0.3477 -2.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3408 1.7803 -2.9734 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4008 -0.6619 -3.4357 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1638 -2.0510 -0.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3277 -3.3901 0.7833 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3785 -3.0887 -1.6841 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1042 -1.7314 3.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1160 0.7558 3.6026 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0418 -0.3536 2.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1286 3.6142 -0.6749 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1497 3.2270 1.8122 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0674 2.4966 0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5901 0.0018 0.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5871 0.1669 0.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8233 -0.2878 2.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8207 2.1736 0.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7479 0.5022 -2.9442 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4982 1.1456 -1.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4943 -0.6273 -1.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4565 2.5919 -2.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0342 1.9806 -3.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3322 1.8502 -3.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0714 -0.5046 -4.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5793 -1.6722 -3.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3780 -0.6377 -3.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7326 -2.9805 -0.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4897 -1.6448 0.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4795 -1.3852 -1.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4709 -2.9361 1.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0329 -4.2288 0.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3355 -3.8411 0.7865 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0804 -3.9245 -1.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5596 -2.4014 -2.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3881 -3.5118 -1.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6491 -1.9255 4.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 -1.7891 3.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3306 -2.5493 2.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0488 0.7479 3.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6615 0.6530 4.5481 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3508 1.7439 3.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5103 -0.5076 3.4687 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4100 -1.1586 1.8412 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4181 0.6061 2.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3639 3.2172 -1.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0609 3.8591 -0.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6774 4.5549 -0.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4002 2.5469 2.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6988 4.1626 1.9696 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0826 3.4620 1.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5191 3.4848 0.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4346 2.1243 -0.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4493 1.8489 1.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1514 0.3965 -2.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3558 -3.0633 -0.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 71 1 0 0 0 0 2 14 1 0 0 0 0 2 72 1 0 0 0 0 3 7 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 8 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 9 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 10 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 13 1 0 0 0 0 7 15 2 0 0 0 0 8 14 1 0 0 0 0 8 16 2 0 0 0 0 9 15 1 0 0 0 0 9 17 2 0 0 0 0 10 16 1 0 0 0 0 10 18 2 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 17 1 0 0 0 0 12 14 2 0 0 0 0 12 18 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 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 25 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 M END > 80808 > 0.8 > 2 3 1 > 22 1 -0.53 10 -0.14 13 0.08 14 0.08 15 -0.15 16 -0.15 17 -0.15 18 -0.15 2 -0.53 3 0.14 31 0.15 32 0.15 33 0.15 34 0.15 4 0.14 5 0.14 6 0.14 7 -0.14 71 0.45 72 0.45 8 -0.14 9 -0.14 > 5 > 8 1 1 donor 1 2 donor 4 3 19 20 21 hydrophobe 4 4 22 23 24 hydrophobe 4 5 25 26 27 hydrophobe 4 6 28 29 30 hydrophobe 6 7 9 11 13 15 17 rings 6 8 10 12 14 16 18 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 00013BA800000002 > 146.7191 > 40.598 > 10165383 225 17770534987286185521 10169797 241 16750431587875138195 10319926 262 18058144199392225530 10369192 42 16412655968118906512 11049842 53 18266748973878314998 11135926 11 16153719721821173166 11578080 2 17489880352990906624 11595378 159 18337099172196738737 11725454 13 17129269044714927632 12128747 34 17843101625095569058 12160290 23 18413388722824920665 12236239 1 17967252004939031102 12342043 65 17274280446531932335 12403259 415 17418095420598476441 12549972 3 17417819374450132082 12553582 1 18267307723838978283 12788726 201 18262525904703868595 13009979 54 18041268933050860202 13140716 1 18268987769258222955 133893 2 16588019126194578282 13583140 156 17702923899542935946 13617811 41 18339929328718827423 13726171 33 18196959813856921841 13782708 43 17418384613721732807 13911987 19 15431466020586114270 14178342 30 18338786841078315163 14294032 229 18265624195844302885 14910302 57 17703795850992392631 14955137 171 17025160614488066104 15131766 46 16733564834901837629 15324884 4 17418373605625288605 15328829 1 17967250896832187449 15484559 13 14037081565934617560 15775530 1 17418094321086829161 15806764 133 17346609585639853712 15815584 197 16630521813782307610 15842332 3 17967251992054109810 16752209 62 18411704313565611223 17138139 8 17101436274016834714 17349148 13 18114446955318461515 173720 79 18188482468423101673 17818456 19 18117264866017636312 1813 80 17913210051442630647 18915476 22 16056593266205251352 20505436 4 17751388142706536365 20511986 3 17894912923045480460 20600515 1 17840857788072258883 20693207 138 17274837885989077935 21033648 144 16341137070327062458 21033648 29 17489584562866949752 21033650 10 18340502109493088810 21065201 7 18272375260676263686 21304303 282 17907820004998697765 2132832 1 17895455016711181805 21756936 100 17460628946030695276 21792961 116 16987739926248846908 22182313 1 17418373601330080808 23557571 272 18131634504024948601 23559900 14 18059583430032011636 244849 19 17203327788606861140 25147074 1 17967250892537239680 266924 1 17967254234032358471 312423 11 17822010912666835138 4015057 19 16128094421338976341 5252454 2 18056215578713892825 57527293 21 17559096899150730611 6049 1 17418103134349242624 613672 6 17770768315716944871 633830 44 17242484743947367524 6823239 73 18060426836881314552 7399639 24 16987424507058853178 7615 1 17967244308363015313 9658208 31 17987808389134445929 9849439 229 17982166717516015689 > 605.65 11.02 3.49 3.46 0.03 0.39 -0.44 0.26 -0.16 8.06 -0.1 -7.95 0.07 -1.51 > 1278.811 > 348.5 > 2 5 10 $$$$