157009884 -OEChem-03242319033D 83 86 0 1 0 0 0 0 0999 V2000 8.0085 -0.6090 -0.9949 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5357 -0.3082 0.7384 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1846 0.9144 0.1332 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2818 -0.4728 -0.3173 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8271 -0.6356 -0.0107 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0064 0.0871 0.4581 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6856 0.8225 0.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5216 0.7412 -0.2855 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0682 -1.5546 -0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4547 -1.7353 0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6016 2.1006 0.7002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0540 1.5979 0.7751 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4291 -1.7016 -0.9632 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0746 0.6754 -0.2375 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9507 1.8285 0.6475 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0736 -0.7074 1.1977 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2724 -0.4821 2.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4529 1.8246 0.7058 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0601 -1.0885 1.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9487 -1.7826 -0.8922 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6035 -0.4336 -1.1674 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4773 -0.1709 0.8418 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7165 2.0242 -0.6047 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9309 -2.1999 0.8819 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7969 -0.2346 -0.6579 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2352 0.2194 -1.0233 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.3411 -0.6916 -0.4029 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4372 1.7155 -0.6736 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7678 -0.2282 -0.7095 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1799 -2.1621 -0.8088 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4218 2.6472 -1.3254 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0099 0.9274 -0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1782 -0.3701 -1.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1539 -0.0257 -0.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2568 1.0323 -1.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3454 -1.4771 -1.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5071 -2.4797 0.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6854 -2.0544 1.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7409 -2.5700 -0.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5167 2.9877 0.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2558 2.3791 1.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4630 1.8079 1.7695 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6612 2.1297 0.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1431 -1.4730 -1.9984 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0188 -2.6938 -0.7418 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4055 0.4551 0.7852 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2555 2.8156 0.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3509 1.7284 1.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9629 -0.5831 2.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6770 -1.4271 2.6293 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7960 -0.4813 2.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7218 0.3203 2.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9969 2.7324 1.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4668 -0.5051 2.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1063 -0.9972 1.7607 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7942 -2.1420 1.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3083 -2.5195 -1.6217 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2708 -2.1665 0.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4320 -0.1475 -2.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2076 -0.7631 1.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5800 0.8557 1.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3718 2.3719 -1.5842 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8081 1.9455 -0.6403 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4812 2.7936 0.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7360 -2.3919 -0.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8605 -2.7252 1.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1640 -2.6733 1.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0957 0.3787 -1.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6423 -1.2524 -1.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3031 -1.2785 -1.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3236 0.1318 -2.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2501 -0.6506 0.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4406 1.8686 0.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4215 2.0357 -1.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9907 0.7310 -0.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5037 -0.9456 -0.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9239 -0.1244 -1.7883 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1677 -2.2704 -1.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2585 -2.5935 -0.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0056 -2.7679 -0.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3394 2.4532 -2.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7382 3.6877 -1.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4367 2.5564 -0.8757 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 70 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 17 1 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 3 32 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 33 1 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 5 19 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 6 34 1 0 0 0 0 7 18 2 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 12 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 20 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 21 1 0 0 0 0 14 23 1 0 0 0 0 14 46 1 0 0 0 0 15 18 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 22 1 0 0 0 0 16 24 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 21 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 22 25 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 24 67 1 0 0 0 0 25 26 1 0 0 0 0 25 68 1 0 0 0 0 25 69 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 71 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 27 72 1 0 0 0 0 28 31 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 29 77 1 0 0 0 0 30 78 1 0 0 0 0 30 79 1 0 0 0 0 30 80 1 0 0 0 0 31 81 1 0 0 0 0 31 82 1 0 0 0 0 31 83 1 0 0 0 0 M END > 157009884 > 1 > 7 12 4 32 48 15 19 50 39 18 17 35 16 34 31 30 13 2 37 20 1 8 36 22 46 54 3 42 45 25 38 5 53 27 51 55 11 14 10 21 44 41 49 56 24 40 26 9 43 33 52 47 29 23 28 6 > 9 1 -0.68 15 0.14 18 -0.29 21 0.28 3 0.14 4 0.14 53 0.15 7 -0.28 70 0.4 > 8 > 10 1 1 acceptor 1 1 donor 1 24 hydrophobe 1 31 hydrophobe 3 27 29 30 hydrophobe 5 2 3 6 11 12 rings 6 16 22 25 26 27 28 hydrophobe 6 2 3 4 7 9 10 rings 6 4 5 7 8 15 18 rings 6 5 8 13 14 20 21 rings > 31 > 8 > 2 > 0 > 0 > 0 > 1 > -1 > 095BC7DC00000007 > 98.3543 > 50.848 > 10 15 8430597211146345549 10100884 174 9510300025476084933 10299344 5 17704075097176150479 106641 1 8358254848535460069 10670039 82 17822007580632264693 10835480 77 18334861670893969776 11456790 92 10881396565412919620 12011746 2 18408891737304761272 12082328 90 17917713483666340877 12166972 35 17132115749397367632 12236239 1 17132122333677105936 12516196 113 18060136548351871449 12838862 33 18341321284901746816 13668630 136 17917713504465671527 13782708 43 16988565654363555374 13914758 101 18040997306782071680 14068700 675 17132119034804853464 14340393 91 18272089361999588241 14856354 85 16630526272332875269 14931854 50 18337122172654047982 150020 25 18409162217381641245 15064986 266 18410858760045147177 15082195 135 18336272340017920068 15131766 46 16808717640619992212 15183329 4 18335417946557370971 15198563 99 18188209801866063021 15247644 1 16200157582345695870 15475509 35 13110418823409022420 1577012 14 17676481706194833105 15849732 13 18202282524293029951 16090146 7 17604447227322596705 18603816 31 15985094246340368559 18681886 176 18343858926718724001 20028762 73 17918275333491378718 20105231 36 18334580166533152443 21033648 29 18260823839292479560 21150785 3 18409729573433262263 21267235 1 18201722864537803291 21792961 116 18260274031390286675 21792965 106 15648155401687812965 221357 26 18343304752090590800 2215653 11 18411703192515473194 22224240 67 8935002568962987425 22956985 138 15839049264643488260 23198884 109 18040433279298287263 23522609 53 17629796502335369824 23559900 14 18340206405274467480 23569914 152 17333643882574189359 23576562 1 18115312326967185279 249057 3 18342176691129493583 25269216 80 16009325321810560851 3004659 81 18409445894858818961 3009799 131 18334012796023849561 3178227 256 8502655896506925870 335352 9 18342185471292483750 3633792 109 18413674603657556912 4015057 19 18130789001295422449 4073 2 18041001794611933539 4098825 35 18411698769179284285 4325135 7 17918276449944764423 44880568 143 18335988579801908957 484989 97 18342740753716632907 504579 68 18342187665525069012 5283156 175 17203894063492781971 5283173 99 18335133160161381561 54039377 194 17917429883024009359 59755656 215 18334576823924521322 6004065 56 18131068268711787448 6081469 158 17967249780710597958 6086070 43 16773516568638049040 6691757 9 15502384430784253329 9953998 17 10087638200593845373 > 632.1 22.49 2.4 1.34 14.48 0.52 -0.33 -1.28 11.53 0.46 0.24 0.08 -0.12 1.08 > 1301.138 > 362 > 2 5 10 $$$$