6918451 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 8 8 7 7 7 7 7 7 7 7 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 2 2 3 3 3 4 5 5 6 7 8 8 8 9 9 11 11 11 12 12 15 16 16 17 17 18 19 19 20 21 21 21 22 22 23 24 25 26 26 26 27 27 27 14 21 7 24 4 13 15 14 6 13 15 18 10 25 27 10 23 12 13 16 14 17 18 19 28 20 29 22 20 30 31 23 32 33 24 34 25 26 35 36 37 38 39 40 41 1 1 1 1 1 1 1 2 1 2 2 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 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 35 36 37 38 39 40 41 -1.844 2.8219 1.6386 0.4323 3.1558 3.7981 2.174 -5.3485 -3.9636 -5.2146 0.7282 -0.5481 1.8612 -0.5848 2.8759 0.8582 -1.6922 3.1546 -0.2872 -1.5553 -1.9139 4.4292 -3.3537 4.1644 -4.1904 5.0077 -6.604 1.8366 -2.6894 -0.1927 -2.4405 -1.4566 -1.4024 5.4004 -4.0849 4.8205 6.0701 4.7983 -7.3659 -6.8581 -6.5078 0.3492 -3.5062 0.6488 0.0227 2.2371 1.0137 -2.2769 -2.0652 -1.6707 -2.0331 2.9048 2.3156 2.0051 0.8318 0.0768 4.2932 3.1151 -1.3707 5.0908 4.5045 -1.0683 -1.9612 -1.4873 -3.3051 -1.7251 -4.5072 -2.4322 4.7655 2.6859 6.173 5.1344 -1.4806 -1.4735 -1.4881 -1.6891 -5.1105 -4.2445 -5.1222 -1.7218 -3.4453 -2.3984 -0.029 0.0038 0.0135 -0.0037 0.04 0.0393 0.0025 0.3156 -1.2826 -1.0203 0.017 -0.0007 0.0242 -0.0101 0.0234 0.0267 -0.0086 0.0191 0.0187 0.0012 -0.0385 0.0313 -0.0912 0.0211 0.9443 0.0237 0.9193 0.0404 -0.0222 0.0261 -0.0049 0.8701 -0.9209 0.0452 2.0193 -0.8699 0.0388 0.9044 0.5894 0.5979 2.0073 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0069913300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 48.8309 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 43.23 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18194401088186925778 10411042 1 18410576154200288539 10622 236 17629457943164846503 10940486 97 17902525783506905900 11014199 57 18265054639634236702 11135609 149 18053911135422744431 11578080 2 17559086857749314896 11991303 11 17682126474032036973 12107183 9 18270132236403761883 12342043 65 17677909005643300043 12553582 1 18340198708465777630 12788726 201 18261672580406444010 13004483 165 18341041952496395215 13140716 1 18269838618705562112 13690498 29 18198075694200753158 13785724 45 18341630195734028751 138480 1 14735917726170508886 13911852 28 18411135844790438447 13911987 19 17900841640730929420 13955234 65 18124036999136314355 14114211 80 17036713582667881629 14844126 61 17903922154083171906 14863182 85 18192712469790815308 14866123 147 17906451026611054291 14910700 183 18052802939624621888 15042514 8 18194686964761368417 15081414 286 18338517555382236267 15927050 60 16968861650496887588 16728300 4 17609732627474413360 16992752 21 18338530634106662518 17492 89 18338233761334409650 19427546 62 17329147382839299729 19591789 44 17113818488415379800 20775438 99 17763693907326732381 21133410 171 17396644954149341691 21133410 58 18339065095606034111 21478907 32 18410855421800646705 21703447 108 18339346497277020050 22033318 11 17983333454561577475 22849339 104 17549280137663708262 23845131 108 16971104654074567265 3178227 256 18048607215473116400 3383291 50 17546163008839086584 3421961 26 18411419556948958955 345986 75 17917719019398930243 4616759 239 17409061636557237690 46194498 28 17459466835206815431 463206 1 18264768942330939798 5309563 4 18411139134218474455 59025328 239 17554845023588224567 613672 6 18265871653661716051 6443956 14 18336546135196797429 70251023 43 18408045091381074826 7164475 11 18409449150734432932 77188 2 18410294713709566053 79837 15 17621037564805791313 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 504.06 10.95 7.43 0.74 7.08 5.79 0.04 -20.01 -0.76 -0.51 -0.2 0.72 -0.33 0.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1127.448 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 269.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 55 63 15 52 69 44 50 30 49 3 47 40 68 17 7 31 58 43 33 34 42 70 36 56 19 8 18 13 45 4 46 38 32 59 20 12 57 53 23 11 27 26 35 54 28 16 62 67 41 9 37 61 66 48 14 5 6 29 25 60 10 51 65 2 64 24 39 21 22 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.43 10 -0.42 11 0.05 12 0.09 13 0.13 14 0.51 15 0.19 16 -0.15 17 -0.15 18 0.29 19 -0.15 2 -0.02 20 -0.15 21 0.46 22 -0.15 23 0.05 24 -0.04 25 -0.3 26 0.18 27 0.26 28 0.15 29 0.15 3 0.51 30 0.15 31 0.15 34 0.15 35 0.15 4 -0.65 5 -0.34 6 -0.34 7 -0.41 8 0.31 9 -0.23 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 8 1 7 acceptor 3 3 5 13 cation 3 3 6 15 cation 5 2 7 18 22 24 rings 5 3 5 6 13 15 rings 5 8 9 10 23 25 rings 6 11 12 16 17 19 20 rings 6 3 4 11 12 13 14 rings 27 0 0 0 0 0 0 0 1 1