68855689 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 38 39 40 41 17 16 8 8 8 8 8 7 7 6 6 6 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 2 2 3 3 4 4 5 5 6 7 8 8 8 9 10 10 11 11 12 12 12 13 13 14 15 15 16 16 17 18 18 19 21 21 22 24 25 25 26 26 28 28 28 27 24 27 9 22 20 37 23 28 20 23 10 12 13 17 11 16 14 15 17 29 30 14 20 31 18 23 19 32 21 19 33 34 22 35 24 25 26 36 27 38 39 40 41 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 2 1 1 1 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 38 39 40 41 -7.7506 -5.6938 -3.4251 1.4496 5.788 -0.0934 4.4776 1.0421 -2.2989 1.8121 2.7396 -0.0424 1.4495 2.499 3.6604 1.7589 -1.4076 3.6192 2.6822 0.8609 -1.9103 -3.1815 4.6452 -4.147 -4.0065 -5.1843 -6.1802 6.8371 0.0648 0.0786 3.04 1.0325 4.3053 2.6647 -1.4114 -3.1107 1.0271 -5.2893 7.6733 7.1753 6.4922 -2.1097 -0.1589 1.6246 3.311 -1.8614 3.6031 -0.9502 1.2125 2.297 0.1081 -0.0269 1.7042 1.7788 1.034 -1.0923 -0.7729 1.3376 -1.9812 -1.822 2.9426 0.053 0.289 -1.2777 -0.6614 -2.0312 -2.6769 -1.7759 -2.0969 1.2951 2.7866 1.2309 -0.6676 -2.8225 -2.5266 -0.8977 -2.564 4.1102 -3.749 -2.5623 -1.1501 -2.7775 -1.4368 -0.5527 0.3989 -2.1238 -0.4506 -0.4805 -2.1094 0.8247 0.8578 1.112 0.077 1.6496 -0.3534 -0.8404 0.126 2.1981 1.1229 1.2064 2.2254 -0.9425 0.8533 0.4008 -0.9265 -0.0172 -0.0554 -0.5307 -0.8374 -1.3957 2.6597 1.7679 -1.7561 2.9962 1.2707 3.0531 0.9756 0.2389 -2.5049 -0.6397 -0.8675 -1.8271 -2.1796 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041AA78900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 50.4961 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.899 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10042902 136 18343867701442436850 10622 236 17607227771575227722 10693767 8 18408324380699576734 11115154 58 18410293606162301177 11315621 136 18190744322212284779 11497681 19 18199757956114090774 11578080 2 18194098773375670960 11607047 403 18265599040262236960 11796584 16 18059016055724276464 12166972 35 18342455971926269247 12553582 1 18041004990220452824 12788726 201 17899982629733235304 12925494 130 10661897735099045387 13009979 54 18271538528096206969 13383661 66 16844192068366203558 13583140 156 15625367988515556776 1361 87 18188215420115756883 13690498 29 18261395516555831293 13757389 114 18051137995194111197 13782708 43 17702950206735030406 13911987 19 17024052418500077962 14068700 675 18342457027997561769 14117953 113 18201716241999368743 14251740 57 18130218367387064643 14767858 380 17822590330368907622 14931854 50 18186236212769241123 14950920 106 14333117598808481807 15183329 4 18334285454234496631 15510800 12 17417820478510195310 17134984 74 18041553749786869115 17492 54 17530688693012722162 19377110 9 10231751202679189853 1979834 28 12103575220499784491 20626108 58 18412541011659589313 20775438 99 17764851877717508331 20775530 9 18410566293339985715 21796203 349 13973124182393384390 22393880 68 18333727987983907020 23559900 14 18339356487391886595 238 59 17750521852224371617 25222932 49 17197687509300769517 270888 7 11530478939438878367 2838139 119 12830072039748446550 3004659 81 18409722989586325931 3472631 163 12540697033158062475 392239 28 14189566434385075927 4017518 198 15955799587915351786 4280585 95 18334295345090439960 4353968 344 17824546258950753590 46194498 28 17604418734657469189 57307002 182 12319447818917903139 57527295 17 17385998417273951785 58260988 521 15625948608459916940 7970288 3 18272370862651514423 960060 61 17822003225144899611 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 542.64 15.61 3.61 1.86 15.28 2.14 -0.19 -18.12 8.68 -0.36 1.17 -1.99 -0.11 -1.34 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1182.379 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 299.7 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 94 19 93 63 104 31 55 112 59 113 80 18 100 110 72 78 69 101 38 41 85 65 76 95 67 57 30 102 114 99 73 81 28 13 23 48 83 82 96 58 7 106 56 22 14 45 54 39 33 74 47 92 89 108 11 109 87 105 25 107 111 98 61 49 46 42 71 52 17 9 60 20 70 64 86 90 97 6 84 15 12 51 79 91 29 77 53 66 32 68 88 5 2 50 37 4 40 8 16 36 10 43 21 75 3 27 62 26 24 34 103 35 44 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.12 10 -0.15 12 0.44 13 -0.24 14 -0.15 15 0.09 16 -0.15 17 0.11 18 -0.15 19 -0.15 2 -0.08 20 0.81 21 -0.15 22 0.14 23 0.63 24 0.04 25 -0.15 26 -0.15 27 0.16 28 0.28 3 -0.02 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.5 38 0.15 4 -0.65 5 -0.43 6 -0.57 7 -0.57 8 0.05 9 -0.41 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 1 9 acceptor 3 4 6 20 anion 5 2 24 25 26 27 rings 5 3 9 17 21 22 rings 5 8 10 11 13 14 rings 6 10 11 15 16 18 19 rings 28 0 0 0 0 0 0 0 1 1