8273200 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 42 43 16 8 8 7 7 6 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 1 1 1 1 1 1 2 2 3 3 4 4 5 6 6 7 7 7 8 8 8 9 10 10 10 11 12 12 13 13 14 15 15 16 17 18 19 19 19 20 20 21 21 22 22 23 25 25 25 15 17 6 8 11 25 16 17 24 9 11 9 12 13 10 26 27 28 19 29 30 14 14 31 18 32 33 16 20 21 18 24 34 35 36 22 37 23 38 23 39 40 41 42 43 1 1 1 1 1 1 1 2 3 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 13 7 32 18 17 24 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 42 43 3.5101 -4.241 -5.211 3.0391 0.0263 -3.3834 -1.1361 -4.1813 -2.0084 -5.5654 -3.8703 -1.6071 0.3137 -2.9821 4.8618 4.4109 2.4702 1.0847 -5.5757 6.2231 5.3581 7.1395 6.7148 0.4884 -5.8789 -3.4658 -3.8448 -1.6265 -5.9113 -6.2816 -0.9254 0.7643 -3.3544 -4.8946 -6.5816 -5.2715 6.5619 5.0374 8.198 7.4422 -5.5292 -6.9504 -5.7183 0.2321 -0.7914 1.7066 -0.155 -0.3567 0.215 1.0091 -1.9772 -0.016 -2.606 1.4685 2.2599 0.7656 2.4909 -0.0862 -0.2675 0.105 0.2863 -3.8865 -0.1693 -0.5417 -0.4417 -0.6259 -0.0667 1.449 -2.6689 -1.7504 -0.9898 -2.8118 -1.8908 3.0648 1.0265 3.47 -4.6293 -4.3177 -3.6956 -0.0267 -0.6871 -0.5103 -0.837 2.1416 1.6055 0.4162 -1.637 1.1042 0.3657 0.8691 -2.7838 0.7761 0.4787 0.3139 0.813 0.2656 0.4053 0.1083 0.5175 0.0714 -0.6149 0.6961 -0.285 -0.4951 -0.5498 -0.9491 1.7064 0.0696 1.3808 -1.7593 -0.8678 0.7729 -0.7062 1.1102 1.2856 -0.1559 -0.1536 1.4744 -0.2176 -0.1224 -0.5659 -1.5839 -1.9707 2.7341 -0.1677 2.1599 -1.6398 -0.7166 -1.1917 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 007E3D3000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 78.0736 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.673 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17846204563305370824 11273773 118 8430325679172126943 11315181 36 18334581226218910528 11809386 21 18261111911476217699 12107183 9 16885247661006746536 12166972 35 17677331770269559487 12236239 1 17385731274513378744 12516196 113 15574724573240073956 12596602 18 18408604777776412504 12616971 3 17022913336610480276 13583140 156 18200584818146943112 13782708 43 17988645224467274378 14068700 675 18261672670542344661 15183329 4 15574704807351983531 15188451 53 18336823181946252642 17857418 61 17676489428303295536 18927931 339 18409455786659105539 19489759 90 18337111176614818560 200 152 16805326574365034940 20028762 73 18339644537843143502 20511986 3 17748818614112986776 21033648 29 16987701408592083968 21054139 6 18187646920789775554 21424621 283 17770511837650376561 21623969 137 16702027478257225174 21728266 224 18334294275274500219 22224240 67 16343707638276615623 2303208 19 17632588128161265846 23081809 10 17748832921149962580 23175994 123 13335033684952718925 23402539 116 17095246908045991301 23522609 53 17460624471054945260 23559900 14 18409164424140828200 23569914 152 13700030803673661202 23569943 247 14332027871537927924 397830 11 18059284483181121144 4015057 19 16009044928717325828 49967989 163 18042987521640020226 5104073 3 18340778134072528849 559249 180 18113617876733252523 57527295 17 12757418514734639881 59755656 520 15769483258111564636 67856867 119 18041007275517944596 7495541 125 18342460365699334584 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 496.64 18.22 2.55 1.59 12.39 1.8 0.75 7.83 -2.76 -8.09 0.09 1.48 0.2 -0.7 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1057.102 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 278.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 23 51 6 80 21 53 83 34 77 73 11 17 41 64 26 35 82 79 84 3 91 69 78 59 74 85 67 9 55 58 71 60 62 57 15 19 63 70 50 72 28 36 49 90 2 68 40 37 30 32 48 8 14 56 89 65 54 7 38 87 4 61 88 43 20 66 10 76 27 44 18 86 22 52 5 29 13 24 45 47 12 81 75 46 31 25 33 42 39 16 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 31 1 -0.08 11 0.08 12 -0.15 13 -0.18 14 -0.15 15 0.04 16 0.23 17 0.33 18 0.11 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.49 25 0.28 28 0.15 3 -0.36 31 0.15 32 0.15 33 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 5 -0.56 6 0.08 7 0.03 8 0.28 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 19 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 1 4 15 16 17 rings 6 15 16 20 21 22 23 rings 6 6 7 9 11 12 14 rings 25 0 0 0 1 1 0 0 1 1