644842 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 9 8 8 8 8 7 7 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 2 3 4 4 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 10 13 13 14 14 15 15 16 16 17 17 18 18 19 19 21 21 22 22 23 23 24 26 26 26 20 11 12 25 26 25 9 11 13 12 16 32 9 10 12 27 28 29 11 30 31 14 15 17 33 18 34 19 21 20 35 20 36 22 25 23 37 24 38 24 39 40 41 42 43 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 8 9 10 12 27 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 7.6036 2.4659 0.0163 -5.9021 -4.0014 2.4774 -1.9388 0.196 1.5353 0.5531 1.9494 -0.5696 3.7924 4.6972 4.1833 -2.9737 5.9827 5.4688 -4.3008 6.3684 -2.6246 -5.3044 -3.6281 -4.9681 -4.6863 -6.3921 -0.4055 1.8374 1.5125 0.5975 -0.1245 -2.243 4.4673 3.5265 6.6844 5.7713 -1.6165 -6.3573 -3.3679 -5.749 -5.7056 -7.3634 -6.5221 -1.2528 1.5959 -1.1493 1.0466 1.9687 0.8188 0.1428 1.1681 0.8811 1.8952 1.4118 -0.0914 0.2852 0.3226 -0.2756 -0.7945 -0.1969 -0.7949 -0.3966 -0.7557 -2.1101 -1.3376 -3.0511 -2.6649 0.9819 2.3526 1.8038 1.7092 -0.0496 2.9779 1.6711 1.0949 0.74 -0.3191 -0.1667 -1.2273 -2.4931 -1.068 -4.0849 -3.3972 2.8533 2.2408 2.9422 0.5885 -2.275 -0.0677 0.8486 -0.0656 -0.0219 0.1436 0.4274 1.0804 -0.8577 -1.182 0.1386 0.1349 -0.9298 1.3539 -0.0862 -0.7767 1.5071 -0.0476 0.4417 -0.3499 -0.278 -0.5804 -0.5444 0.2271 1.171 1.0884 1.7323 1.6545 -0.6995 -1.6867 0.3279 -1.9004 2.2163 -1.6052 2.4563 -0.3959 -0.2724 -0.7888 -0.7274 1.8603 1.66 0.2587 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0009D6EA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 84.9955 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18271247107035652369 10299344 5 18260268542759536290 10319926 262 18131059463569589745 10595046 47 18120939661558507261 11488393 25 14491292151547258976 11524674 6 17346876754170348039 11545043 162 17917425471169027467 11796584 16 18272937124340640606 12107183 9 18409731725312585209 12166972 35 18337391646600823904 12236239 1 18334577962438923408 12596602 18 18201433714370041994 12616971 3 18040441005459493965 12730499 353 14418135111054773144 13009979 54 18334580191537843829 13073987 5 18267022941257031657 13590594 115 17530683186643577252 13782708 43 17488741323780724103 15021287 119 17748831808516556677 15183329 4 18187359934926639414 15348495 7 17846491586488329842 15537594 2 17968090893735719674 15788980 27 18409169947552523403 17492 89 17976538630956983315 17844677 252 18271809080891650769 18643901 69 18262522473589436326 19489759 90 17775002384438662249 20612939 158 17386006225529537204 21033648 29 17203032054302012962 21267235 1 18335985376262382859 21304303 282 16986895449430785611 21315763 178 18187078456187679114 21792961 116 14346075279655271736 220451 1 18261111859508841778 221357 26 16588012537646214102 22950370 63 18187078473188076502 23081809 10 18260833734574966972 23522609 53 18043274433818318980 23559900 14 18130781304265914264 23569943 247 17605259706265422106 24771293 8 18114740564517027124 25147074 1 18260839231864528932 3004659 81 18334576876097001822 335352 9 18411979161813881781 351380 3 18113893871289677130 397830 11 17702931669396919322 4214541 1 18342176695962186561 4340502 62 14405193901649462198 5104073 3 18270121343744427929 5385378 56 18128265484829036531 559249 180 18411698790374753519 59755656 215 18202006473459106607 7226269 152 17917431999672525689 960060 61 17603584175393660310 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 494.35 17.9 2.55 1.26 8.83 0.79 0.18 3.33 -3.65 -4.98 0.3 1.38 -0.42 -2.47 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1072.82 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 271.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 41 105 45 102 35 109 30 68 100 87 73 33 37 43 66 26 101 25 86 78 72 110 67 76 71 79 75 96 5 103 69 112 42 83 20 70 19 13 48 82 90 63 47 17 84 65 57 40 108 34 59 56 11 104 98 61 52 21 114 95 38 49 85 60 44 27 9 50 18 58 107 24 88 62 36 99 53 111 29 77 115 31 89 55 51 93 14 113 10 16 32 54 106 15 74 28 94 92 81 64 3 6 46 91 8 97 12 80 4 23 39 2 22 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.19 10 0.06 11 0.57 12 0.57 13 0.12 14 -0.15 15 -0.15 16 0.12 17 -0.15 18 -0.15 19 0.09 2 -0.57 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.63 26 0.28 3 -0.57 32 0.37 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.43 40 0.15 5 -0.57 6 -0.48 7 -0.55 8 0.06 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 7 donor 5 6 8 9 10 11 rings 6 13 14 15 17 18 20 rings 6 16 19 21 22 23 24 rings 26 1 0 1 0 0 0 0 1 6