6297055 -OEChem-05201317503D 56 58 0 0 0 0 0 0 0999 V2000 -6.0104 -0.1580 -0.8941 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0437 -1.7654 2.0043 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2544 -2.6658 -0.1179 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4781 0.9950 -0.8133 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3244 1.9811 -0.5452 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0407 1.3154 -0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7713 0.1107 0.4015 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1390 0.1165 -2.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8058 1.1033 1.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1191 0.9288 -1.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6821 0.0945 0.6805 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6190 0.4888 1.6358 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9321 0.3144 -0.6739 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4446 -0.5463 1.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4897 -3.3705 0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6930 -2.5159 -0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6527 -1.3029 0.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2609 -2.5172 -1.4014 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2259 -1.7314 0.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4074 -1.9204 0.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9195 -0.9323 -0.6435 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3784 -1.7226 -1.6575 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3434 -0.9368 0.6268 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9957 1.1455 -0.4266 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8580 1.9120 -0.6037 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1187 1.6469 0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8429 3.2246 -0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1035 2.9595 0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9656 3.7483 0.5089 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3755 1.5801 -1.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1389 2.5924 -1.4385 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6346 2.6953 0.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9700 -0.6062 0.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9388 0.7176 1.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6829 -0.4720 0.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0192 -0.4663 -2.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3402 -0.6009 -1.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8469 0.7237 -2.8834 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5247 1.4111 1.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2975 1.1053 -2.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4418 0.3256 2.6962 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2234 0.0448 -1.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1676 -0.3937 2.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4984 -4.2651 -0.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4979 -3.7180 1.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8958 -1.5084 -0.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1206 -2.7221 -1.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8463 -3.1272 -2.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7915 -1.7319 1.8786 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8225 -1.7226 -2.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7580 -0.3501 1.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9800 1.5355 -1.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0049 1.0338 0.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9589 3.8407 -0.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9778 3.3673 1.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9543 4.7707 0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 24 1 0 0 0 0 2 20 2 0 0 0 0 3 15 1 0 0 0 0 3 20 1 0 0 0 0 3 47 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 12 1 0 0 0 0 9 39 1 0 0 0 0 10 13 2 0 0 0 0 10 40 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 14 17 2 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 46 1 0 0 0 0 18 22 1 0 0 0 0 18 48 1 0 0 0 0 19 23 2 0 0 0 0 19 49 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 52 1 0 0 0 0 26 28 2 0 0 0 0 26 53 1 0 0 0 0 27 29 2 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 M END > 6297055 > 1 > 1 42 46 37 4 58 12 43 5 40 10 22 27 21 33 59 44 56 32 38 24 30 18 51 3 11 54 45 49 41 47 53 17 9 14 25 34 31 8 39 26 28 36 57 48 13 55 7 50 19 52 6 35 15 23 29 20 2 16 > 42 1 -0.17 10 -0.15 11 0.03 12 -0.15 13 -0.15 14 -0.18 15 0.44 16 -0.14 17 -0.14 18 -0.15 19 -0.15 2 -0.57 20 0.62 21 0.08 22 -0.15 23 -0.15 24 0.08 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.73 39 0.15 40 0.15 41 0.15 42 0.15 43 0.15 46 0.15 47 0.37 48 0.15 49 0.15 5 0.14 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.14 9 -0.15 > 9 > 7 1 1 acceptor 1 2 acceptor 1 3 donor 3 4 7 8 hydrophobe 6 16 18 19 21 22 23 rings 6 24 25 26 27 28 29 rings 6 6 9 10 11 12 13 rings > 29 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 006015DF00000001 > 84.1704 > 35.522 > 10049733 244 18342469149402716827 10454371 7 18343866623290218232 10533779 1 18335969879867937549 10670039 82 18411130368611696895 10864689 126 18201152170310702104 10917259 128 18341596106810657928 10917259 69 18339925905824836880 10951579 204 18339939125739813380 11181472 205 18187366563490940364 11410812 94 18343581872323969072 11475781 23 17917704717468882368 1200032 147 18335141943084412787 12895837 130 18410575111071290105 12988421 55 17530955883155299931 13914758 101 18411982486287451586 14150022 121 17895768408587018843 14294032 229 18114175294875071356 14347329 18 18411127035611418419 14664723 55 18260550047458159564 14919807 6 18341625780966006966 15064981 113 16845293782873539662 15183329 4 17823123670802186822 15297060 5 18343022172679466425 15350500 16 8286192830676222129 15419008 91 17631721803630664104 15439362 3 18340208501176913766 15513586 35 16953112091173264783 15604295 49 18267580394486569656 1577012 14 18187077365170988410 16120349 67 18412830170591378787 16992727 255 18412547604592871600 17780758 139 11242240854021564391 19053607 189 18267009562692829337 19302320 297 18113627780343041004 19438510 23 18259987050713843803 21133410 127 18045499712625754501 21223535 225 18341608235402389620 21585482 111 18188486861832417269 21774942 28 18412263931025077716 22956985 138 8501786186778450703 23569914 152 17271459993554470734 2748736 6 18337096883591066897 2838139 119 18339639048557694178 3711267 37 17530685437796829444 397830 11 7781516989084579182 4173938 306 17060046057001360722 437795 171 17757831126818364501 44249763 50 17702645778698170147 445580 204 18410009940129153353 4487111 67 18194113019871803529 44880568 143 18129942407454485992 4516262 110 18114171996418912775 4760202 70 10447628233292386634 508180 173 18271526493840391888 5718773 13 9223223049340938921 57634706 229 18261684718205536235 57724786 102 18189607255543680955 5911458 16 18186523215315737484 5937810 71 17822299041492321860 636775 72 18268704086199655224 6475588 51 18336822091373602836 7288768 16 18113337484442248243 7808743 9 18340758274766029283 > 580.09 27.66 3.98 1.48 33.59 0.61 -0.07 23.43 -6.16 -9.5 0.15 1.42 -0.38 -1.66 > 1237.513 > 322.4 > 2 5 10 $$$$