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-1.5574 -1.8859 -2.0255 -0.1945 2.4109 1.118 1.1875 2.4963 -1.8253 -0.1177 -0.4158 1.2475 0.6236 1.3244 -1.0573 -2.0057 -0.3223 -2.208 -3.142 -2.7429 2.2092 1.0414 -0.7288 -1.8361 -2.4102 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01B4C2DC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 109.3519 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.851 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10258939 38 17313096445355158909 10673678 19 17896892139076479796 10835480 77 18040429984451710295 10906281 52 18201169771360344039 11135609 187 18189056563711739484 11578080 2 11387525986936309094 117089 54 17765998294551937558 12516196 113 18343295951454811427 12788726 201 18201440225155366386 13540713 5 18197226849802001272 13617811 41 18410851105681151312 13782708 43 18260259764479886163 13899415 154 18202284718736481081 14114211 68 18262532493668536164 14400156 413 18261098669533154645 14840074 17 17917711309911547655 14849402 71 18341056311105010921 15183329 4 17989486329740529887 15361156 5 18337658738856018541 15475509 8 16988296347045063996 15721738 202 18260829285110329892 15781502 461 18339916027199337149 15927050 60 17769081690147670156 16992787 43 18269561696542339440 16994733 274 16732696164433420117 17492 89 17982451499664789054 18608769 82 17896044398785224523 19301679 30 17985830333177529447 19319366 153 18408598180601676742 20642791 35 17988076824511447944 21049683 271 18338239374814766381 21521721 280 18260271862431899491 21641784 216 18339092496879677932 21781055 127 15768957752437117603 21792961 116 18410289173090763806 21814621 53 17023184860532886481 23522609 53 18128838403016943393 23559900 14 18187078495200989765 24771293 8 17345454033537243112 3534868 343 18270404876347933590 4073 2 17894916265041674651 4098825 35 18113335280701765653 4149490 64 17821728343043521058 437795 51 18335142050062721842 6058803 2 17979930315465405096 6086070 43 17916583284317899767 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 641.59 19.98 3.9 1.62 18.89 0.89 0.16 -4.04 6.82 -6.55 -1.9 0.83 1.05 -1.47 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1396.87 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 345.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 74 32 84 85 132 48 137 61 72 86 67 112 36 136 51 27 49 57 58 38 142 10 139 7 106 89 54 109 87 82 114 34 143 146 11 131 110 70 78 62 8 26 91 100 63 122 25 105 68 126 104 130 45 39 148 127 28 50 145 24 55 73 46 103 83 144 22 40 134 102 35 128 14 92 12 30 101 65 13 69 90 97 107 44 75 18 71 95 119 80 129 47 125 93 133 138 60 64 88 31 33 53 29 108 19 79 141 3 99 17 5 124 52 120 41 37 23 113 20 59 4 9 42 135 121 118 43 111 66 117 2 147 77 98 81 116 21 140 123 56 15 76 6 115 94 96 16 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 46 1 -0.57 10 0.36 11 0.63 12 0.18 13 0.09 14 -0.15 15 0.12 16 0.57 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.12 23 -0.15 24 -0.15 25 -0.14 26 0.57 27 -0.15 28 -0.15 29 0.06 3 -0.57 30 0.14 31 -0.15 32 -0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.48 40 0.15 41 0.37 42 0.15 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.63 53 0.15 54 0.15 6 -0.55 7 -0.55 8 0.12 9 0.36 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 33 hydrophobe 1 5 acceptor 1 6 donor 1 7 donor 6 13 15 18 21 23 24 rings 6 22 25 27 28 31 32 rings 6 4 5 8 10 11 12 rings 6 8 12 14 17 19 20 rings 33 0 0 0 0 0 0 0 1 10