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ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0436ACF500000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 74.4796 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.803 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18260554403124963064 10411042 1 18050289464438683635 10616163 171 18411709785470055919 10675989 125 15243972109624474318 10906281 52 18042427788885316844 11135609 187 18120082889637051549 11578080 2 17631727296419153545 11607047 403 16549160439311290242 12403260 363 18262518212343295796 12553582 1 18194406821699396627 128238 76 18408601496479108420 12838862 33 18336252450256012905 13140716 1 18337392742292166416 13583140 156 17775278369945989009 13631057 29 18272085049857755951 13782708 43 18060702793468849182 14429380 30 18192995048115581155 14659021 117 18336539534000992251 14790565 3 17762907567312705993 14844126 61 18410013260661412027 15131766 46 15649907086381605935 15196674 1 18118973481333376445 15250474 111 18408042939570726246 15274700 242 18113892732997224651 16087824 20 18411136910796532485 17349148 13 17967254225875109430 17980427 23 17967542289415938478 18927931 339 18410581720625298535 20028762 73 18271243953991833862 20511986 3 17750225920282331569 21133410 171 17476022177466280567 21236236 1 18411701006245588378 21304303 282 13913699993172724727 23402539 116 18334293180105318758 23559900 14 18412259553678605729 23622692 118 18269551805442977919 25147074 1 18114190782505470092 32027 91 17770230362330852454 335352 9 18408046204347368437 34934 24 18262800657829511059 350125 39 18408889555409250988 3882209 13 17335312301297163750 392239 28 18342742927160249152 397830 11 17774431815540266784 4280585 95 18337661035871794927 4403749 210 18130492133282204298 4616759 239 17988916748109899026 5104073 3 18336277832684707369 5364581 5 18199459034252327592 550186 72 18336827588978915740 57527452 28 15984531343679554215 67856867 119 18261680375877795444 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 546.88 14.11 4.08 1.07 22.06 1.59 -0.12 1.33 -3.81 -6.94 0.89 0.6 0.27 -1.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1186.321 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 299.5 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 3 41 28 12 16 22 25 17 35 42 15 21 24 43 26 8 13 36 6 9 39 34 31 10 40 4 19 38 33 27 32 37 29 5 11 18 23 1 20 30 14 7 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.17 10 0.08 11 -0.14 12 0.4 13 0.08 14 0.28 15 -0.15 16 0.08 17 0.28 18 0.08 19 -0.15 2 -0.53 20 -0.15 21 -0.29 22 -0.29 23 -0.28 24 -0.28 25 0.14 26 0.14 27 0.14 28 0.14 3 -0.57 31 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.45 39 0.45 4 -0.53 40 0.45 5 -0.53 6 0.09 7 0.08 8 0.09 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 donor 1 5 donor 3 23 25 26 hydrophobe 3 24 27 28 hydrophobe 6 1 6 7 8 10 12 rings 6 6 10 11 13 15 16 rings 6 7 8 9 18 19 20 rings 28 0 0 0 0 0 0 0 1 57