9614618 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 6 6 6 6 7 7 7 8 8 8 9 10 11 12 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 21 21 21 20 4 21 5 9 10 14 7 8 12 22 9 23 24 10 25 26 11 11 13 27 28 29 14 30 15 16 17 18 31 19 32 20 33 20 34 35 36 37 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 6 7 8 12 22 3 1 4 -1 2 10 11 8 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 -6.6645 1.1208 0.9943 2.4975 -0.3198 4.3776 3.3632 4.1288 1.9442 2.6955 1.6169 4.3738 0.2732 -0.6568 -2.0711 -2.5286 -2.9904 -3.8964 -4.3583 -4.8113 0.9111 5.3793 3.475 3.567 4.3405 4.8047 4.5917 5.1431 3.4121 -0.2172 -1.8573 -2.6706 -4.2337 -5.0581 1.273 1.417 -0.1623 -0.4538 -2.4947 2.3492 -2.2661 2.0066 0.8419 1.8667 -0.5096 1.3856 -0.9875 0.0331 0.7363 -0.3141 0.7033 0.4311 -0.744 1.3412 -1.0076 1.0778 -0.0968 -3.8988 1.1852 2.8106 2.0826 -0.4467 -1.2657 1.7095 0.0337 0.3921 -1.2545 -1.467 2.2607 -1.9236 1.7966 -4.3499 -4.3481 -4.0869 -0.2392 0.1848 0.1345 0.2937 0.0661 -0.2072 0.3049 0.4583 0.206 0.3109 0.2273 -1.7358 0.159 0.079 0.0047 -0.5964 0.5328 -0.6692 0.4602 -0.1408 0.1665 0.083 -0.2423 1.3613 1.5331 0.0407 -2.1885 -2.0735 -2.1288 0.3039 -1.0527 1.0173 -1.1474 0.8788 1.0957 -0.6937 0.0798 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0092B51A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 82.6506 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 37.145 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 18186520990633259330 10366900 7 18335708256013102601 10411042 1 18050283666269750874 10616163 171 18341330097700053295 10693767 8 18130228160145102454 10967382 1 18410571777849653394 12107183 9 17622168967029619849 12236239 1 18060421331001980513 12553582 1 18341038662435207117 12596602 18 17275106150189614307 12730499 353 18335145323191980211 12788726 201 17561089060402895561 13140716 1 18338226163452659554 13167823 11 18272650156116439629 13533116 47 18341889667888427675 13836976 161 18260552251161283196 138480 1 17906732505577446059 14528608 73 18410576214292537341 14617045 38 18410580604313460183 14790565 3 18337961189640631572 14863182 85 18411139104554565278 15196674 1 18411698743029646185 15536298 74 18201997771982368128 15537594 2 18272931639904910679 17492 89 18196088850861619555 17834072 33 18412823603680990749 1813 80 17603871070207908541 19591789 44 18411135857442978326 200 152 18272646866461738721 20028762 73 18272644624151914966 20645477 70 18334008359386085843 21065198 48 18272091552965334281 21197605 99 18194406817325879899 21267235 1 18341336625617287207 21285901 2 17676481710215371093 21344244 181 17916605197178157174 21421861 104 17972880259001398290 21623969 137 18261685848008710379 2255824 54 18408886269294740452 23559900 14 18122896530241740338 239999 70 18060142063480269628 2871803 45 18411981360151250500 29717793 49 17704072910821974045 3004659 81 18187925032622132530 3060560 45 18409449211095785028 335352 9 18410013265415061588 33824 294 18409163307580712650 34797466 226 16917071104562795584 3545911 37 18410011065922346285 4214541 1 18413387614613082225 4409770 3 15098420946414283677 46194498 28 17676203606777704845 474 4 18187930615778956404 4990 188 17917721201332136340 5104073 3 18412544280572716489 542803 24 17458062677364834757 5486654 2 18411140281549372180 59755656 215 18409446990782328845 633830 44 18272932764722125108 8272917 22 18411702054233322527 9709674 26 18337676308807356027 9981440 41 17187554487243967097 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 417.3 11.55 2.79 0.86 13.31 2.66 -0.27 -0.88 -1.76 -2.06 0.38 -0.49 -0.08 -0.8 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 888.06 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 238.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 4 3 5 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 23 1 -0.11 10 0.3 11 0.09 13 -0.15 14 0.31 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.22 20 0.11 21 0.28 3 -0.31 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.51 5 -0.31 7 0.14 8 0.06 9 0.17 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 7 1 1 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 6 15 16 17 18 19 20 rings 6 3 5 9 11 13 14 rings 6 6 7 8 9 10 11 rings 21 1 0 1 1 1 0 0 1 1