8633 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 8 8 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 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 15 15 16 17 17 18 18 19 19 20 5 14 14 16 44 45 5 6 10 21 8 22 9 23 24 8 9 11 25 26 27 28 29 12 13 30 31 32 33 34 35 36 37 38 39 15 16 17 18 19 40 20 41 20 42 43 1 1 2 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 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 4 5 6 10 21 3 1 5 1 4 8 22 3 1 7 8 9 11 25 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 0.384 -0.8597 -3.2325 2.7439 1.5164 2.5648 1.0218 1.1984 2.2478 3.0409 0.7662 3.1854 4.3001 -0.7695 -1.9469 -3.1123 -1.8274 -4.2014 -2.9165 -4.1035 3.6056 1.7124 3.4757 1.7632 0.1437 0.3037 2.0269 2.076 3.1208 2.2143 -0.1301 0.6128 1.6094 3.8971 3.5497 2.2285 5.1382 4.6085 4.1391 -0.9219 -5.1326 -2.8418 -4.9517 -2.4532 -4.1003 -0.5608 -0.1669 1.0077 -0.142 0.1562 0.4258 2.2271 1.6544 1.9201 -1.6413 3.7324 -2.2201 -1.9002 -0.397 -0.5348 0.1552 -1.3697 0.0054 -1.5196 -0.832 0.3681 -0.1519 0.3064 -0.1067 1.7592 1.8807 2.1777 2.2726 2.4662 -2.1695 3.9516 4.1383 4.2634 -1.645 -3.2528 -2.2574 -1.2813 -2.9484 -1.7191 -1.9296 0.535 -2.1743 -0.9494 1.1522 1.5012 -0.3975 -2.2942 -1.5935 -0.0083 -0.8865 1.4079 0.5092 -0.9063 1.3783 0.0585 0.4521 -1.346 0.8808 -1.0981 -0.2042 -0.4734 0.8906 0.3851 1.7491 1.4964 -0.4631 -1.9202 2.0028 1.935 0.9728 -1.4952 -1.4027 2.4025 0.9982 0.5516 -0.1376 1.4575 -0.0026 -1.9482 -1.3018 -1.8754 0.5427 0.7937 1.9476 1.1054 0.2 2.6125 2.1644 -2.2202 -1.7568 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000021B900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 65.0707 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18044944708039115107 10382601 240 18130221683513364896 104564 63 17982176621540774734 10764073 3 12818835890005898446 11086676 242 17846218826348383112 11640471 11 16844446205505957849 121448 382 11026949974220968272 12506688 2 18260834761098920754 12507560 18 18043522820455969305 12553582 1 18272652316611798318 12633257 1 18268169637759499411 12714826 92 17530679870854236855 12760667 363 18051407375753802466 12788726 201 18194404377678005770 12824470 246 17606957296679414722 13134695 92 18343299258273615668 13533116 47 18190752019268459259 13583140 156 18270120265865943475 13965767 371 17203337709944548009 14178342 30 17913470613885810874 14223421 5 17973446791194836339 14251739 40 17704062989104401559 14289901 80 18125730225642398155 14790565 3 18053093214947753712 14866123 147 17183909064651825051 15295992 7 18410572873446381857 15653759 3 18260268568450056345 16752209 62 15936670641535063303 17357779 13 18127966421633986676 17357990 137 16916522452639502285 17804303 29 17894640240372843051 17980427 23 14117501143470471922 1813 80 17702405969695057606 18981168 100 15767550471198644063 19049666 15 18261103046151651573 20600515 1 17896598388935108892 21041028 32 18340770347417879856 21524375 3 17266098061581665492 22149856 69 15050912892458133999 23175994 123 18339365162577075478 23184049 59 17775003453405711446 23559900 14 17894634798670073135 31174 14 18266190606823095417 3286 77 18335707169475910707 3797600 57 16910899704873266531 6049 1 18113899398717174301 6786 2 17180839735436177324 6992083 37 17703779315004039774 7097593 13 18341896358703669787 7615 1 16916780833729893967 81228 2 17979355261977443532 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 394.87 7.45 2.85 1.75 3.37 2.37 0.23 -4.03 -2.09 -2.69 -0.57 0.52 -0.22 1.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 820.697 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 224.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 53 41 88 51 50 55 63 108 96 28 85 4 74 19 62 9 112 98 6 93 42 59 91 2 66 107 106 56 109 49 15 83 81 90 72 57 14 95 5 30 114 37 116 7 43 47 16 13 79 97 69 70 20 89 12 87 25 104 103 29 77 23 115 36 76 60 100 64 3 39 68 33 99 38 34 118 52 10 102 111 78 117 58 35 31 73 101 110 40 45 11 18 92 75 44 82 24 32 105 26 80 113 67 46 71 48 22 61 54 8 65 21 94 17 27 86 84 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.43 14 0.63 15 0.09 16 0.1 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 3 -0.9 40 0.15 41 0.15 42 0.15 43 0.15 44 0.4 45 0.4 5 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 acceptor 1 3 cation 1 3 donor 3 10 12 13 hydrophobe 6 15 16 17 18 19 20 rings 6 4 5 6 7 8 9 rings 20 3 0 3 0 0 0 0 1 2