2870132 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 44 45 46 47 48 49 50 51 16 16 8 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 1 1 1 1 1 1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 13 14 14 15 15 16 16 16 20 20 20 21 21 21 22 22 23 23 24 24 25 25 26 26 27 12 17 19 8 14 18 20 18 17 19 40 19 22 43 9 11 13 10 28 29 12 15 16 30 31 14 32 33 34 35 36 17 18 37 38 39 21 41 42 44 45 46 23 24 25 47 26 48 27 49 27 50 51 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 8 3 9 11 13 3 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 44 45 46 47 48 49 50 51 0.3461 3.7306 -3.2523 -2.8745 -0.7611 1.2311 2.9614 -3.7517 -3.358 -1.9328 -5.2804 -1.2535 -3.2666 -1.8218 -1.1181 -5.7177 0.1473 -1.5304 2.5638 -3.3523 -4.8395 4.2612 4.4317 5.3267 5.7098 6.6047 6.7963 -3.974 -3.5487 -5.6429 -5.7547 -3.8342 -2.2127 -3.3239 -1.4125 -1.6113 -5.2149 -5.5595 -6.7936 1.0142 -2.8282 -3.1618 2.2146 -5.3736 -5.0461 -5.239 3.5915 5.2236 5.8588 7.4463 7.7902 0.8385 -2.4997 2.5467 -2.5177 -3.0525 -1.593 -0.0626 1.8297 0.3334 0.1832 1.952 1.2372 2.4683 2.5988 -0.9823 3.3952 -0.7644 -2.2542 -1.3035 -3.7663 -3.8708 0.4159 1.2605 0.0272 1.7315 0.4983 1.3505 -0.1559 -0.1683 1.5741 1.3519 2.101 2.2368 3.5615 3.3127 2.9726 4.0527 3.7873 3.4681 -2.5849 -4.5889 -3.8128 0.5087 -3.0418 -3.8071 -4.8145 1.5622 -0.5105 2.3963 0.2287 1.7234 1.2804 0.7754 0.919 -0.1795 -0.8892 0.8183 0.1453 -0.2313 -0.1284 0.2921 -0.1696 0.8636 -1.5427 1.0639 0.2042 -0.2994 0.7068 -0.334 0.5652 -0.6927 -0.4298 -0.1601 -1.2427 0.6322 -1.543 0.3319 -0.7558 0.6377 -1.084 0.7949 -0.9553 -2.4044 -1.734 -1.5119 0.3415 2.0709 0.4163 -1.3084 -0.1038 0.8772 -0.1939 -1.7705 -0.2439 -0.9056 0.6436 -0.8114 -1.8617 1.5678 -2.3888 0.9635 -0.985 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002BCB7400000005 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 101.6659 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.763 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18410291385311014794 10411042 1 17979914131986889879 105312 117 18413108333726135885 10595046 47 18334856182094414638 10673678 19 17975690585522804893 10906281 52 18128262186426165137 12107183 9 18118956998045648802 12788726 201 18264198270052850451 13383661 66 14331409043326535524 13540713 4 17773015660921063297 13540713 5 18261377937039106202 13583140 156 17532946986605813203 13631057 29 18339922739626889554 13690498 29 18128537252578297678 13911987 19 18340198571707975181 14294032 229 18411428310493117897 14400156 188 17612594836319540763 14556957 393 18192435383742817039 14767858 380 18270666607344394437 14790565 3 18126567812948198009 1577012 14 18186802505140239048 16087824 20 18412261749851734059 16994733 274 15576090222690726063 19427546 20 18410012182133866863 20511986 3 18260819407065669112 21033650 10 18194993875156437188 21049683 271 17830456438154177647 21298829 104 18263367997119333012 21641784 216 18189057658162846823 21781055 127 17344632517983955642 22393880 68 18342177812938760456 22907989 373 18340757204860204391 23227448 37 18408604755663155604 23559900 14 18057883546623128442 249057 3 18266459798769021522 25147074 1 18187915180241722474 266924 1 18260818324296255858 2838139 119 17822566110431524108 3388396 114 17540265662381525100 3472631 163 18409454669978476684 350125 39 18411419548902044531 4058900 60 18052822443176575001 46194498 28 17558844021020896292 474 4 18040438763834316170 5171179 24 17985259935634311649 6327066 14 18335698283204763717 6898599 12 18411138056101977596 7237137 82 18410855503299504431 7808743 9 18408881819624076393 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 535.78 15.08 4.58 1.2 17.43 3.21 0.13 -8.12 3.99 -8.57 1.02 0.52 -0.44 -2.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1114.75 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 307.9 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 5 89 91 90 42 60 27 26 76 82 86 8 59 80 85 20 31 70 72 74 11 64 39 73 69 75 77 88 48 61 67 63 14 53 79 24 49 83 87 16 23 21 6 37 22 62 18 55 19 44 66 81 36 50 12 58 92 57 71 13 68 15 38 28 46 65 35 33 1 17 78 52 41 56 54 84 34 4 47 51 32 9 2 40 3 45 7 30 43 25 10 29 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.08 10 -0.18 12 -0.14 14 0.46 15 -0.09 17 0.1 18 0.81 19 0.5 2 -0.38 20 0.28 22 0.12 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.56 4 -0.43 40 0.37 43 0.37 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 6 -0.49 7 -0.55 8 0.28 9 0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 16 hydrophobe 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 donor 1 7 donor 5 1 10 12 15 17 rings 6 22 23 24 25 26 27 rings 6 3 8 9 10 12 14 rings 27 1 0 1 0 0 0 0 1 7