16195963 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 7 7 7 7 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 2 3 3 3 4 4 5 5 6 6 7 7 8 8 10 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 19 20 20 21 9 10 11 4 7 9 13 23 9 19 16 21 8 10 11 12 22 14 15 24 16 25 17 26 17 27 18 28 20 29 30 31 32 21 33 34 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 2 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 13 4 25 16 6 18 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 -2.2898 -1.3194 -0.5509 0.6225 0.23 3.2626 -1.7379 -1.8595 -0.6422 -2.7537 -1.6418 -2.1942 1.5695 -1.7587 -2.3112 2.7599 -2.0934 3.7308 -0.259 4.8083 4.4282 -3.7505 0.803 -2.3629 1.2697 -1.5888 -2.5705 -2.1841 3.598 -0.5286 -1.0568 0.5696 5.7156 5.1238 3.0693 -0.9478 1.2286 0.6458 3.533 -0.6264 0.5712 -0.8904 2.6128 1.3868 -1.5937 -1.5773 0.3346 -2.9835 -2.9672 -0.2364 -3.6703 -0.5469 4.8916 -1.1111 -1.1227 1.0819 0.4362 -1.0479 0.6039 -3.5308 -3.5022 -4.7525 -0.3481 5.1087 5.1665 5.5727 -1.4673 -1.5383 0.4541 -2.1377 -0.1379 -0.475 -0.2948 -0.9662 0.2023 0.1774 -0.0633 0.5407 -1.0075 1.3444 0.4548 -1.0252 1.3266 0.2536 0.1418 1.2722 -0.1013 0.7263 -0.6851 0.8282 -1.4504 2.2792 1.4648 -1.9477 2.2355 0.128 2.3246 0.9386 -0.8008 -0.3303 1.1747 -1.4279 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00F7217B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 64.1401 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.447 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11578080 2 17605541357071885077 12173636 292 17977099063917034148 12363563 72 18265889340574495702 12553582 1 18195256730722601310 12788726 201 18189072961379137770 13004483 165 18198043953870110971 13140716 1 18409730681566785216 13149001 5 18046593911241211437 14251757 5 18267884791365186964 14844126 61 18336255791318641794 15042514 8 18336835195069746779 18915476 22 17328000579294927519 20028762 73 18272375240166726149 20101258 96 18338808917595286472 20554085 129 17406798840756862160 21421861 104 17832717042507823601 21452121 199 17979622756381814954 21524375 3 17838612254188213569 21650355 55 18409727357050984408 23598288 3 18262818314202655668 23728640 28 18337951182028858403 266924 87 17760920750075550173 283562 15 18052814750384200321 3084891 72 18193270802290344409 3298306 158 17404584372983133350 43471831 8 17832989339044723569 58807428 26 17979083682368110409 7097593 13 17763762274689593211 81228 2 18269817805246442969 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 408.82 6.52 5.43 1.25 11.96 3.8 -0.17 -2.78 1.19 -5.71 -0.07 -0.1 -0.83 -0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 877.769 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 229.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 68 77 57 56 21 74 4 70 75 67 78 88 58 23 38 9 60 87 69 73 41 44 10 19 16 5 37 25 8 39 52 81 51 11 63 15 46 13 6 80 59 53 12 24 30 14 79 72 83 43 26 64 76 42 54 66 34 82 62 20 22 84 45 18 31 86 40 85 65 48 50 3 28 71 61 35 2 47 32 27 36 49 17 33 55 7 29 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.24 10 -0.05 11 0.19 12 -0.15 13 -0.05 14 -0.15 15 -0.15 16 0.17 17 -0.15 18 -0.15 19 0.25 2 -0.19 20 -0.14 21 0.38 22 0.15 23 0.4 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.15 33 0.15 34 0.06 4 -0.5 5 -0.7 6 -0.62 7 0.07 8 0.03 9 0.64 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 4 donor 1 6 acceptor 3 3 5 9 cation 5 1 3 7 9 10 rings 5 6 16 18 20 21 rings 6 8 11 12 14 15 17 rings 21 0 0 0 1 1 0 0 1 2