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2010.09.21 02F7C01B00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 100.8942 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.823 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10305334 12 18408890646584509243 10319926 262 17489591202854747209 10622 236 17981316013380282679 11135926 11 17749382655521267394 11524674 6 17275387603369884695 11545043 162 16702018729277195118 12166972 35 16009037185455247988 12422481 6 18200887209651659759 12553582 1 18113889498548609656 12596602 18 18059578018104563896 12616971 3 18333733546025022852 12633257 1 17846219994532293985 13540713 5 18196380444823445581 13673619 4 14924238152925382101 13782708 43 15575264408069625994 14705955 166 16486986042190077153 14840074 17 18334577957801292431 14849402 71 18338519763692655376 14856354 85 17846780727797242045 15289351 153 8430299253320601166 15320294 125 18412550920565807799 15348495 7 17346313847377264536 15537594 2 18407759235442691722 15927050 60 17684950381049492948 16110190 28 18410297999375248275 17780758 139 18202281407464570921 1813 80 17458923577768298805 20028762 73 18409441506447383822 20554085 129 17202772484771419633 21033648 29 16128391332892847121 21267235 1 17894638011743648496 21623969 137 17603878788026424968 23516275 137 18126034627176322666 235170 7 14851599977433640147 23522609 53 18046096901615613780 23559900 14 17532097265839060516 24771293 8 18265046016031860188 312425 54 18060132146490408562 351380 3 18259704514500200888 397830 11 17274530062026101936 44880568 143 13334731298630064118 46194498 28 14707498048201272614 463206 1 18188776170459528202 484985 159 18341317994777489767 5104073 3 17916581076488464576 5364581 5 17130694170904193592 6009941 240 16630808811633709242 6058803 2 17979370968995092557 6431902 208 17967529073590785954 6691757 9 17846503638973871875 9953998 17 18131064940095977456 999808 66 17095254613496870065 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 551.11 18.41 2.95 1.91 20.9 1.98 0.45 3.44 -8.84 -3.26 1.34 -2.21 0.43 -4.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1186.457 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 306.6 Conformer RMSD 7 2010.09.21 1 Diverse Conformer ID List 6 2012.02.08 1 45 28 38 21 51 19 48 44 29 30 14 8 58 55 34 27 32 2 4 20 5 18 57 17 22 31 23 6 59 9 56 46 43 42 54 24 36 47 52 11 26 7 49 15 10 12 13 50 37 40 33 53 35 3 25 16 39 41 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 36 1 -0.19 10 0.08 11 0.23 12 0.28 13 -0.24 14 -0.15 15 -0.15 16 -0.15 19 0.71 2 -0.36 20 0.12 21 0.19 22 -0.15 23 0.08 24 -0.15 25 -0.15 26 0.08 27 -0.15 28 0.28 29 0.28 3 -0.36 31 0.15 32 0.15 33 0.15 4 -0.57 40 0.27 41 0.15 42 0.37 43 0.15 44 0.15 45 0.15 5 -0.36 6 0.3 7 -0.71 8 -0.55 9 0.05 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 1 8 donor 3 12 17 18 hydrophobe 5 6 7 11 13 14 rings 6 20 23 24 25 26 27 rings 6 9 10 15 16 21 22 rings 29 0 0 0 0 0 0 0 1 7