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-0.9428 2.3957 -3.1565 5.1008 -2.4194 -6.8835 -4.638 -6.4722 -8.4102 -6.2603 1.4364 -8.8235 -6.758 2.5201 2.0338 -1.64 0.7986 -2.0825 0.0189 -0.3162 3.736 5.0816 2.9325 0.5641 5.8727 6.0514 -2.3885 -1.8677 -0.917 -0.2782 -0.8119 6.3295 4.6122 5.7983 6.5298 2.9664 -0.6883 -0.4299 7.7464 2.0396 5.5414 5.4546 4.0181 -2.8896 -6.5236 1.3843 1.2383 -5.1087 -5.0011 -6.9655 -6.8204 -8.8488 -8.8208 -6.5081 -5.1669 0.4533 1.8261 -4.7177 -9.9137 -8.5505 -6.3898 -6.3459 -8.5085 3.9474 2.1602 0.676 -0.6492 -1.1913 1.5417 -1.2308 -2.859 -2.0679 -2.3434 3.2579 5.7252 2.9612 2.4255 -0.5924 -3.3797 -1.5774 1.8801 7.2526 0.5991 1.5963 0.1216 0.3949 1.1341 1.2995 -0.7093 -1.8097 -1.5875 -2.182 -1.2418 -2.1741 -3.5097 -3.643 3.6824 -4.0465 5.0887 -3.0883 -0.5324 -3.8673 -0.0325 -2.9473 -1.4654 0.1013 0.4324 5.9008 1.5071 1.8253 0.9684 1.5028 0.1711 -0.4453 0.7542 0.3676 2.0811 0.293 -2.6449 -1.138 3.3664 -0.2198 -1.5671 2.3096 3.0654 -1.8614 1.3556 -4.2326 -3.9299 -3.828 -4.3233 -0.6078 -3.3674 -5.11 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02F86EAC00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 75.3101 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 152.383 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190206 1 18339932493882532827 10483366 6 18337389332162233419 10675989 125 18409163338035653267 10985338 8 17759512670395620785 11578080 2 17896319289175435804 11621639 179 18186514406564550213 12857493 111 18413106139098769057 14068700 675 18202571648374529090 15439362 3 18194118744539910960 16992727 255 18113342985762493959 23559900 14 18340488979414191459 24893992 56 18333450946601038483 25223398 141 17096906015521397581 444735 79 10015575108855671935 508180 173 18187090550467327851 5776283 40 18260551113200651919 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 817.81 19.09 7.96 2.07 35.36 14.25 1.18 -3.54 13.09 -7.53 -2.35 -1.35 -0.22 4.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1673.545 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 464.8 Conformer RMSD 7 2010.09.21 1.4 Diverse Conformer ID List 6 2012.02.08 1 15 7 14 35 20 10 17 24 30 25 11 19 4 13 27 32 9 31 8 18 5 16 33 22 12 34 21 26 6 23 2 28 29 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 54 1 -0.56 10 -0.73 11 -0.99 12 -0.9 13 -0.99 14 -0.9 15 -0.9 16 -0.99 17 0.28 18 0.3 19 0.28 2 -0.56 20 0.28 21 0.27 23 0.56 24 0.27 25 0.28 26 0.28 27 0.28 28 0.56 29 0.27 3 -0.68 31 0.57 32 0.14 33 0.34 34 -0.06 35 0.27 36 -0.29 38 0.41 39 0.27 4 -0.56 42 0.27 43 0.27 44 0.27 5 -0.68 55 0.37 58 0.36 59 0.36 6 -0.68 61 0.4 66 0.36 67 0.4 7 -0.36 70 0.4 75 0.15 77 0.36 78 0.36 8 -0.57 89 0.36 9 -0.68 94 0.36 95 0.4 96 0.36 97 0.36 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 17.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 30 1 1 acceptor 1 10 donor 1 11 cation 1 11 donor 1 12 cation 1 12 donor 1 13 cation 1 13 donor 1 14 cation 1 14 donor 1 15 cation 1 15 donor 1 16 cation 1 16 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 1 9 donor 6 15 37 40 41 43 44 rings 6 17 18 19 20 21 22 rings 6 4 23 24 25 26 27 rings 6 7 28 29 32 34 36 rings 44 12 12 0 0 0 0 0 1 2