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2.415 1.4214 0.297 1.7064 0.4838 -0.9079 -0.3646 -1.1851 0.5607 1.1508 1.3442 2.1021 -1.8455 -1.6197 -1.1692 0.6132 -0.3091 -1.705 1.9672 -0.7634 3.0251 1.6895 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 035ABDAA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 63.3855 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.671 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10076449 9 18411421713312620416 10299344 5 17703791439918236140 106641 1 17346596383627498402 11181472 205 10015597112146923238 11386260 185 14346088525160950454 12082328 90 17676482817894862303 13668630 136 17821449053677239935 13673619 4 18341892991391742432 14117953 113 11097858467693393626 14251764 18 17060620014169627336 150020 25 16660364805063847068 15247644 1 18412265051822696759 15461852 350 15502095245782024423 155225 1 9511468819009283099 1577012 14 16298378016236879717 1754908 1 16917061162204180746 1754911 235 14490190513910546782 1818759 1 18411422804361043942 18335252 114 12324247166114949246 18335252 98 18412266117268913358 2026 5 18189896414554728210 21150785 3 15068341220181106891 21267235 1 18334576849552114649 21344244 246 17386282083285559434 21792961 116 17821443552805172757 22149856 69 15985106293813388038 23522609 53 17701003126060855329 23576562 1 13190926253661879618 246663 6 18411140237940043339 249057 3 15864076498280115770 3004659 81 16805601503758884521 3178227 256 16917065560650962246 3711267 37 10735876209767007074 4325135 7 13479132401892388842 437795 83 8430051828264371003 504579 68 15791451521766531002 54039377 194 18333170569990294940 5470011 282 17458346347312277686 57303763 39 17131264805113114118 58083652 198 17060040554726476489 5937810 71 13118268254089184351 59682541 35 15339115749709401130 6201320 82 11170728596751651855 636775 72 12463304575002246099 636775 8 18041003942174546546 9953998 17 16128657457914345863 9962374 69 18270674376364933932 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 540.56 32.06 1.71 1.59 18.83 0.68 -0.29 -20.72 -0.11 0 0.1 -2.75 -0.36 0.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1095.737 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 314.4 Conformer RMSD 7 2012.01.18 1.4 Diverse Conformer ID List 6 2012.02.08 1 28 23 51 6 5 15 36 41 39 7 25 49 53 54 21 11 26 46 55 50 40 27 47 48 33 56 16 37 29 31 32 17 58 57 19 42 22 24 35 30 18 2 20 45 52 43 3 12 9 44 8 13 4 38 10 14 34 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 30 1 -0.18 12 0.27 13 0.27 14 0.33 15 0.57 16 0.57 17 0.3 2 -0.57 20 0.36 21 0.3 22 0.57 23 0.12 24 0.18 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.57 4 -0.57 40 0.37 5 -0.81 53 0.37 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.73 7 -0.66 8 -0.55 9 0.06 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 1 8 donor 3 17 18 19 hydrophobe 6 23 24 25 26 27 28 rings 6 5 9 10 11 12 13 rings 28 0 0 0 0 0 0 0 1 6