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1.3768 -1.3082 -0.024 0.6111 0.6217 -1.9078 -1.6613 -0.0754 0.4075 2.2109 -2.6932 -0.999 -2.57 -0.8756 1.3444 -0.7362 -0.0063 1.1375 -0.9432 2.1074 -0.228 3.5438 0.8425 -0.4544 -1.9481 -1.9017 0.5434 0.7354 -0.6212 0.0112 0.4802 1.663 1.6576 2.5778 -3.4019 -0.3922 -3.1896 -0.1739 2.2451 -1.5163 1.8732 -1.8432 1.9977 1.8228 3.8605 4.2217 3.8366 3.6654 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042774CF00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 90.0619 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.751 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 13190329146265693167 10439779 11 18193554691159982044 10673678 19 18408891707234975443 10675989 125 18269568160214548649 10904742 38 17344614067041939368 11115154 58 17618240407245827991 11331351 85 16898225136118976407 12104220 4 17531538705553291084 12422481 6 15575258974265907620 12633257 1 17751065015954510560 13383668 362 14851897924295922721 14068700 675 16911730532043259854 14251740 57 10087630482178905373 14251764 30 9511472095182918749 14904525 67 18119250555166841357 15320295 40 16415481524682527482 15669420 48 17131262601678833543 15721738 202 8214149590423875978 17492 54 16056881364137934454 1813 80 11959733729120043899 19053607 189 18340770437507165812 20501277 180 17987514811410517937 20511986 3 17988918964482029813 20578428 11 15410028748016496659 20715895 44 18411142428631853238 21033648 29 18188221986597726950 21304303 282 18198050580931439455 23522609 53 17243869162996219292 376196 1 18335715965105404678 4112364 45 18261664896393323123 44317340 157 18339095787409688383 4756326 101 17131533030290121568 508180 173 17908736963046334838 5109719 28 18261693531810736737 5372103 7 17346025796985654408 57091435 61 18334864887771512869 57527585 21 15767840686924789826 6695519 79 18122940653306527651 9849439 229 18189068636331240581 9981440 41 18198631114966156178 9982175 41 17628059407608304912 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 677.7 16.56 5.14 2.79 23 3.89 1.28 -24.41 0.71 -1.95 0.26 -4.3 -0.19 1.83 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1417.803 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 392.1 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 133 64 38 73 81 32 98 139 96 71 121 143 35 34 120 82 105 66 85 27 107 77 37 130 57 101 102 46 51 90 128 113 106 97 30 140 137 141 89 136 131 42 31 78 70 49 95 112 83 146 72 132 4 109 92 65 60 99 24 125 56 116 75 52 25 135 87 127 39 123 63 12 93 111 129 44 103 91 62 122 47 138 48 145 84 118 108 76 41 18 50 134 59 68 104 15 55 54 119 43 28 17 94 86 58 14 53 8 117 79 3 142 9 45 11 2 16 144 26 29 124 100 5 36 20 6 33 88 67 10 147 40 110 61 23 115 74 7 69 126 21 13 114 80 19 22 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 40 1 -0.33 10 -0.57 11 0.34 12 0.41 13 -0.14 14 0.05 18 0.33 19 0.08 2 -0.08 20 0.1 21 0.66 22 0.05 23 0.46 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 -0.14 31 -0.15 32 -0.15 33 0.28 34 1.16 4 -0.34 48 0.15 49 0.15 5 -0.34 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 58 0.4 6 -0.36 7 -0.43 8 -0.68 9 -0.57 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 11 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 10 acceptor 1 17 hydrophobe 1 6 acceptor 1 8 acceptor 1 8 donor 1 9 acceptor 3 11 15 16 hydrophobe 5 2 10 13 14 18 rings 6 19 20 24 25 26 27 rings 6 22 28 29 30 31 32 rings 35 1 0 1 0 0 0 0 1 1