85114192 -OEChem-03252302093D 42 46 0 1 0 0 0 0 0999 V2000 2.2110 1.2879 -1.3473 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0159 0.3606 1.7713 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8949 -0.0719 -1.0122 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1157 -2.5493 -1.1597 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0330 1.5624 1.0577 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3910 1.8800 -0.3035 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0275 1.3736 -0.4318 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9930 1.3367 2.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8561 0.3831 0.6755 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6389 0.6393 0.5963 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9363 0.3148 -0.7075 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9362 0.1174 0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7439 1.6235 -1.6091 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6269 0.3707 -0.7566 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5356 -0.5268 1.4664 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5313 -0.9661 -0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0362 1.1291 -1.7686 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6868 -0.6487 -1.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5926 -0.6659 1.4725 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8031 -1.1715 1.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2917 -1.5184 0.8354 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3681 -1.5778 -0.5657 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6882 -2.3138 -0.7909 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9148 -0.3686 0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7194 2.3679 1.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3798 2.9674 -0.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4672 0.9845 3.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4784 2.2746 2.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2934 2.1989 -2.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4948 -0.4744 2.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5750 1.3312 -2.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7401 -0.6854 -2.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1009 -0.8407 2.4217 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -1.7683 1.9974 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8283 -2.2407 1.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2252 -2.1929 -1.7391 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2308 -3.0423 -0.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7094 -2.7387 -1.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4712 -0.2127 -0.7252 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8248 0.6168 0.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5141 -1.0109 0.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5174 -3.1041 -0.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 8 1 0 0 0 0 2 10 1 0 0 0 0 3 14 1 0 0 0 0 3 16 1 0 0 0 0 4 22 1 0 0 0 0 4 42 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 26 1 0 0 0 0 7 10 2 0 0 0 0 7 13 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 2 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 11 18 1 0 0 0 0 12 14 2 0 0 0 0 12 19 1 0 0 0 0 13 17 2 0 0 0 0 13 29 1 0 0 0 0 14 17 1 0 0 0 0 15 21 2 0 0 0 0 15 30 1 0 0 0 0 16 20 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 17 31 1 0 0 0 0 18 22 2 0 0 0 0 18 32 1 0 0 0 0 19 20 2 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > 85114192 > 0.6 > 2 4 1 3 > 30 1 -0.36 10 0.08 11 0.08 12 0.03 13 -0.15 14 0.08 15 -0.15 16 0.42 17 -0.15 18 -0.15 19 -0.18 2 -0.36 20 -0.29 21 -0.15 22 0.08 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.53 42 0.45 5 0.14 6 0.42 7 -0.14 8 0.28 9 -0.14 > 1 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 3 16 23 24 hydrophobe 5 1 5 6 9 11 rings 6 2 5 6 7 8 10 rings 6 3 12 14 16 19 20 rings 6 7 10 12 13 14 17 rings 6 9 11 15 18 21 22 rings > 24 > 0 > 2 > 0 > 0 > 0 > 1 > 3 > 0512BD5000000002 > 83.1969 > 51.174 > 10319926 262 12751517375682817988 10498660 4 13262403262710564622 10674148 151 17967818189177237545 10692045 39 9727082980401644316 10730089 88 17894918407981993379 11132069 177 13901916639349470537 11796584 16 18339071610152471399 12035759 4 15574706972015461621 12363563 72 18410579457335444708 12422481 6 15482126985266571427 12553582 1 16877936157673951341 12596602 18 16343414094041181587 12633257 1 17060618923195076815 12644460 14 16916504895008687448 12670546 177 16370727015273643070 12892183 10 15985107392401947370 12969540 114 11819283256122455866 13103583 49 17346050999294155139 13533116 47 18059856224864232987 13544653 18 18060134294005490488 13583140 156 17273971523072801513 13692114 37 15695214430721844217 13782708 43 18130223887275017559 13914758 101 17632292347144441981 13965767 371 14476697255642788376 14251751 18 18410565197727998050 14251764 30 17416424082190817558 14341114 328 14045729435752292342 14528608 73 13117998911893495371 14848178 5 18273208725029594167 15163728 17 8502370078954249568 15209294 21 12391509789062917989 15210252 30 14201398308913035806 15475509 35 17701816803224922163 15475509 8 17967816003740393821 15664445 248 16588874623260769644 16752209 62 17096069334454333073 17349148 13 14692851406790186169 17980427 23 12966828153038138001 1813 80 17775295941206251820 193927 3 18340776961614683738 19784866 140 17094958836468804673 19784866 240 18343309136608459238 19862831 5 16008745822851950201 20567600 234 12535338000683548947 20645477 70 18261393407188720926 20739085 24 16558750135480320064 20775530 9 18049731715500857738 20871999 31 17313109613972703788 21033648 29 13398363334393911683 21475661 188 9583219648775677374 21641784 216 15502643889668830359 2215653 11 18186795894737249319 23227448 37 8646182849560848131 23379529 103 18114475534062614698 23557571 272 18041265639059331464 23559900 14 17241051032150684276 2838139 119 11097857419199140214 3004659 81 16660637432597702418 3286 77 18201438103320365145 341906 21 11815893496049280303 3737641 26 16914549749113885518 394222 165 15839288133207368912 4072396 5 15626231212844408889 427121 178 12103570796614845660 4463277 69 18410572911478302886 463206 1 18261390074347704691 484985 159 17696482788702708446 5104073 3 16343148051683786819 58807428 26 14476962276594767301 7064713 232 13398633857182619163 7097593 13 15841545288802950148 7808743 9 11815027098578334250 7970288 3 17987806207101805430 8509985 295 16343707659819868033 90316 7 15984821497935687448 960060 61 17967536812852782591 9777508 108 13898858772589537395 > 470.43 10.88 2.09 1.84 4.85 0.43 0.32 8.43 -2.02 -0.99 -0.61 -0.61 -0.19 0.92 > 1068.337 > 245.5 > 2 5 10 $$$$