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-2.8565 -2.03 2.4354 -0.809 1.8639 -1.3736 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0454EDEF00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 121.691 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.837 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18188206615580012084 11093857 51 17983894260735967814 11297750 10 18052264990385926774 11421498 54 16628239210231385724 11828422 8 16228889061892281124 11828532 37 16951131815419687539 12422481 6 18408600378991234619 12608794 3 18196909254129011014 12633046 712 15069778282037587017 12977781 61 17976529525473004334 14068700 675 17272306642724189214 14117953 113 18272374174476669310 14725015 67 18192152598812493670 15131766 46 16842452834734733040 15183329 4 18343310271292176497 15444296 9 18409442562101282508 15840311 113 17916599627032042507 18365409 1 17487608861190532967 19319366 153 15984818212570880118 1979834 28 18342471356093253447 20465049 17 8142086463766697410 20511986 3 17131829868011102975 20587220 17 17560518396509024437 20715895 44 18411702105820591595 21223535 225 18040988494374857181 22223350 30 16082511044748042139 24893992 56 17095242537014093627 3380486 77 17822020830279084762 394071 54 18410584976732371539 4144715 1 17097223950686350795 4340502 62 17632577149755501530 437795 51 10015577329036869683 6523845 18 17561086896013879220 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 783.36 16.02 4.11 2.74 31.54 0.34 0.97 1.01 -9.13 -2.89 3.41 -2.25 0.29 1.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1694.799 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 432.5 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 1 14 123 150 72 146 109 24 75 126 39 9 70 33 149 27 118 95 113 124 157 92 141 131 133 51 140 106 79 28 148 2 142 138 100 67 20 128 76 145 151 122 66 121 154 41 97 74 155 152 11 153 125 83 132 120 55 137 73 40 119 136 61 19 127 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acceptor 1 4 donor 1 6 cation 1 7 cation 5 7 14 16 19 21 rings 6 18 20 27 29 33 35 rings 6 19 21 28 30 32 34 rings 6 31 36 37 38 39 40 rings 40 3 0 3 0 0 0 0 1 1