24106147 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 17 16 8 8 7 7 6 6 6 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 2 2 3 3 4 5 5 5 6 6 7 7 7 9 9 10 11 11 12 13 13 14 14 14 15 15 15 16 16 17 18 19 20 21 22 22 22 24 24 25 25 26 26 26 27 27 27 28 28 29 19 8 11 13 22 23 9 23 35 8 12 8 10 16 10 19 30 12 24 25 17 18 18 20 26 17 20 27 21 31 32 33 21 34 36 23 37 38 28 39 29 40 41 42 43 44 45 46 29 47 48 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 2 1 1 2 2 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 42 43 44 45 46 47 48 -0.1359 3.1986 -3.4267 -0.8413 -0.8199 5.0523 2.8109 3.7639 0.533 1.4536 4.8087 5.6654 -4.7091 -6.3783 -6.9439 3.2474 -5.6425 -5.077 0.9695 -7.3119 2.3268 -2.9086 -1.4072 5.2799 7.0419 -6.7717 -7.9421 6.6464 7.5177 1.1441 4.2996 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2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.68 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18411699851332064800 10625338 86 14836122139665314138 11135926 11 18124579028510551268 11409948 8 18342443869700200330 11456790 92 17988937678413921193 11672396 167 18341607166525933527 117089 54 18409454691042077099 11756154 67 18410858728856789150 12107183 9 18343027658144228057 12166972 35 18040438772255465406 12592606 108 18341889697947995735 13248334 5 18195244653401880016 13533116 47 18340768259821232945 13673619 4 18114179722331680085 13685833 64 18410291402474078812 13690498 29 18114456765107863165 13782708 43 18040989683341903623 13785724 45 18342464711630932756 13955234 65 18055347196055906872 13989917 61 18338237188607899450 14347424 109 18059852887221301240 14420673 8 18408323285783310687 14556957 393 13335275586681429255 15019793 15 18050848015871139007 15152005 304 18339654343111510334 15352257 5 18260267460312207291 15773216 30 18262807384582403020 15927050 60 17909547608095444766 16990366 60 18334568045533965762 16992752 21 18340497669056346788 17492 89 18411416254514941961 19301679 30 18199752436521627630 1979834 28 17275110513697221046 19841028 212 18335137554139798666 20165401 70 18269552913761649711 20505436 4 17342660299156645700 21049683 271 18408608093671019852 21130935 74 18268151040894037811 21267235 1 18341050727599598502 21682296 61 18408887360780897075 21716022 299 18261126196427142724 23522609 53 18122096218911039597 23559900 14 18338509842101066129 23729398 52 18339080523381644896 24771750 20 17827363494934583020 24893989 43 17556585675086865646 2748736 6 9223229628814572718 3004659 81 18113052727751183604 3421961 26 18341045311198049312 4073 2 18043531831708715889 4107672 100 17531804633191047197 4144715 1 18188492518799633377 437815 12 18335143089587310283 439807 62 18334576802560428910 4461854 278 17703789224312081918 46194498 28 17676481791883495228 465052 167 18343584049349772318 5104073 3 17988926677837410265 5470011 282 17822017497695914086 636775 8 18340212878586858614 6691757 9 15841546406006248455 6697151 62 18198033981320261237 70251023 43 18409166602390847792 7970288 3 18411415073430596990 8863177 126 18334856168845379503 9555976 147 17560815350917076979 9831232 110 18333729134676800503 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 580.82 23.89 5.32 0.73 19.28 3.29 -0.01 -26.58 -1.12 -3.31 -1.11 0.3 -0.06 1.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1252.253 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 322 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 51 96 83 105 28 169 170 177 85 23 87 56 20 66 16 106 9 47 99 147 54 70 163 7 180 174 182 26 59 166 36 86 34 175 159 111 143 60 112 127 95 49 31 129 116 176 43 154 152 77 69 157 82 141 55 148 10 61 102 110 108 126 48 113 158 139 146 57 11 79 100 101 14 5 98 90 22 67 167 118 12 123 33 63 93 149 130 68 156 136 62 97 84 131 24 27 178 73 91 46 160 140 173 103 164 39 172 122 17 133 120 94 71 6 150 125 35 171 13 121 40 115 132 145 134 162 128 65 81 109 107 32 15 142 29 151 181 64 75 161 119 30 183 179 114 155 45 92 41 52 80 44 153 25 165 104 88 117 138 37 3 42 21 168 78 124 76 72 74 89 38 18 137 19 4 135 53 2 58 144 50 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.18 10 -0.15 11 0.04 12 0.23 13 0.08 14 -0.14 15 -0.14 16 -0.15 17 -0.15 18 -0.15 19 0.18 2 -0.08 20 -0.15 21 -0.15 22 0.34 23 0.57 24 -0.15 25 -0.15 26 0.14 27 0.14 28 -0.15 29 -0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.37 36 0.15 39 0.15 4 -0.57 40 0.15 47 0.15 48 0.15 5 -0.55 6 -0.57 7 0.05 8 0.33 9 0.12 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 5 2 6 8 11 12 rings 6 11 12 24 25 28 29 rings 6 13 14 15 17 18 20 rings 6 7 9 10 16 19 21 rings 29 0 0 0 0 0 0 0 1 2