66584728 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 16 9 8 8 8 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 2 3 3 4 4 5 6 6 7 7 8 9 10 10 10 12 12 13 13 14 15 16 16 17 17 18 19 19 21 21 21 22 22 22 7 9 20 14 21 18 22 11 8 9 8 12 13 11 11 16 17 14 23 15 24 15 25 18 26 19 27 20 20 28 29 30 31 32 33 34 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 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 1.623 -5.7977 5.9522 -3.5512 -1.137 0.5412 2.6415 1.8822 0.2964 -2.2804 -0.9946 4.0135 2.5212 4.6214 3.8868 -2.3236 -3.4242 -3.5104 -4.6109 -4.6541 6.6495 -2.3448 4.5363 1.9565 4.3709 -1.4213 -3.4095 -5.5013 6.6518 6.2689 7.6931 -2.5573 -2.0338 -1.5502 -1.8747 1.1217 0.8847 2.3448 -3.0331 -0.1405 -0.6399 0.1977 -1.2073 -1.017 -1.8006 -0.4275 1.2859 0.6565 1.5034 0.3179 -1.6275 1.0421 -0.9035 0.4314 -0.0191 2.9046 -1.1182 1.9537 2.3436 0.7478 -2.6645 -1.378 -1.0369 0.0207 0.3108 3.9479 2.4074 2.9175 -0.8751 0.3349 0.007 -0.6824 -0.3131 0.698 -0.234 0.5886 -0.0265 0.0012 -0.1203 -0.444 1.2219 0.1946 1.0171 -0.4011 0.5159 -0.2893 0.6279 0.2253 -0.8475 -1.1991 -1.0947 1.8665 1.5085 -0.8199 0.8408 1.0297 -0.4428 -1.8739 -0.8829 -1.4548 -2.1242 -0.4451 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03F8009800000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 73.7751 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.595 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18343025475962770145 10411042 1 17832428970810557851 10498660 4 18261667065779049581 10670039 82 18260266339547016812 10730089 173 18333734619851333588 10759866 29 18114737123556340728 11595378 159 17458614593130476160 11796584 16 11312060941543300020 12107183 9 17391897168386709344 12236239 1 16805321106723688234 12390115 104 18341060601344816121 12403259 415 18201435926141185464 12596602 18 16443068330450786472 12730499 353 18272377455747819915 13402501 40 18341894095203261281 14251752 14 18408042888964561238 15183329 4 18131078108718946818 18186145 218 17774998020572651834 19784866 170 18407761430724627667 200 152 15769783463693574466 20281389 69 18333448747065404016 20645477 56 18412826901714973943 20645477 70 17346328072583599998 21033648 29 18271233997697920368 21279426 13 18270404867847910326 21709351 56 18060134392420564286 221357 26 17988922249541277336 23198884 109 16415480454491826403 23227448 37 18271240650702286999 23402539 116 18340483456149759999 23402655 69 17847062172703919675 23557571 272 18408328795292447621 23559900 14 17846497084821922208 3004659 81 18409736132782532638 335352 9 18201722864738367654 3524813 1 18341606023388847209 3545911 37 18413673512751551331 4214541 1 18342458187707517754 5104073 3 18263089838373593171 59755656 215 18272094877001008902 59755656 520 18408599284028424759 7808743 9 18336543927725811080 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 426.74 13.04 2.53 0.99 8.11 0.22 0 4.52 -0.23 -2.19 -0.63 0.31 0.3 1.55 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 924.828 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 238.6 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 2 37 81 22 10 1 17 63 70 57 62 15 52 16 20 55 12 42 56 51 21 43 29 38 18 11 45 44 24 30 3 50 75 4 54 5 73 41 72 53 48 65 19 23 46 31 83 61 26 68 34 77 82 32 74 6 49 76 85 36 59 64 9 47 25 79 33 60 40 80 39 84 78 7 58 35 28 27 8 67 66 71 13 69 14 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.08 10 0.09 11 0.57 12 -0.15 13 -0.15 14 0.08 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.19 20 0.19 21 0.28 22 0.28 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.36 4 -0.36 5 -0.57 6 -0.57 7 0.04 8 0.23 9 0.29 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 1 6 7 8 9 rings 6 10 16 17 18 19 20 rings 6 7 8 12 13 14 15 rings 22 0 0 0 0 0 0 0 1 1