67230157 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 5 5 6 6 7 8 9 10 10 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 6 31 8 5 6 8 7 9 7 10 12 21 13 9 11 14 22 16 17 23 24 25 15 26 15 27 28 18 29 19 30 20 32 20 33 34 1 1 2 1 1 1 1 2 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 6 1 3 12 21 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 -1.3391 0.719 -1.3505 0.1038 -2.044 -2.1033 -1.2938 0.0381 0.7496 -3.4447 2.2301 -2.4079 -1.9489 -4.0864 -3.3387 2.9408 2.9137 4.3352 4.3081 5.0188 -3.0178 -4.0873 -1.4861 -2.96 -2.9998 -1.3727 -5.1707 -3.8351 2.4208 2.3722 -1.8485 4.8886 4.8405 6.1045 3.2572 2.0787 1.0297 -1.3888 -0.2105 2.2789 -1.3912 1.0693 -0.2671 -0.2909 -0.3076 2.7655 -2.6307 -1.5304 -2.7013 0.309 -0.9613 0.2719 -0.9985 -0.382 2.1832 0.5826 2.9598 3.7109 2.036 -3.553 -1.5794 -3.6668 0.8172 -1.4428 4.0855 0.7509 -1.5068 -0.411 -0.7441 0.1869 -0.0463 -0.0187 -0.0901 -0.056 -0.0567 0.0494 0.0057 -0.151 -0.0005 1.3488 -0.0813 -0.1757 -0.1396 -1.0302 1.0245 -1.035 1.02 -0.0098 -0.644 -0.1557 1.9086 1.317 1.91 -0.0579 -0.2168 -0.1576 -1.8382 1.8347 -0.7448 -1.8374 1.8185 -0.0135 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0401D9CD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 66.0544 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.566 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18198600196113096202 10411042 1 18194964269404371607 10493431 412 18127139567621349905 10616163 171 18410856542787637166 1100329 8 18341900684284844153 11045515 52 17822288032900226941 11578080 2 17606368121392135124 12107183 9 17758106004824574050 12173636 292 18195243304406849485 12236239 1 17967812752339373918 12390115 104 17914631466168131881 12403814 3 17895763880900346629 12553582 1 18338232781744392419 12714826 92 18202845456908403962 12788726 201 18410300223994195603 13140716 1 18268712882286915355 13583140 156 17773855564047132426 138480 1 15816499122618430765 14178342 30 18191287318122046186 14790565 3 18123194502716095969 15042514 8 18409453553154779331 16752209 62 18337375068258870963 16945 1 18412826880514281647 17357779 13 18201143438725792573 17492 89 18334856070204329802 17804303 29 18343301504551794683 18222031 100 18129375085082121063 19591789 44 17764322643335533511 200 152 17895191134189566706 20261772 1 18337688407418726441 20510252 161 18271525312312479824 21029758 27 18262806288690040983 21267235 1 18335990864492297155 21634736 98 18263367065141947964 221490 88 17829896790692912283 2297311 6 18342469161560118166 23184049 29 18339920527766074968 2334 1 17979633760409877775 23366157 5 17827352503374104988 23402539 116 18342449357571352991 23557571 272 18131077000432690220 23558518 356 18191025603767891059 23559900 14 18413666920683614148 23598291 2 17895197637059976006 238078 22 18263934404362320919 25147074 1 18113340782971284550 2748010 2 18124303063717632031 3084891 72 18410851071136549487 3091708 16 9205338410040785233 312423 11 18114194025094884846 335352 9 18410854395915412607 352729 6 17907287759128028539 4214541 1 18410855417795751754 474 4 17241619497380021612 5104073 3 18339924925701602802 573450 72 18334849481750079002 633830 44 13038903382944570488 68521 5 18410575101869386959 7097593 13 17827344498098527570 7164475 11 18335136475754581118 7364860 26 17621321668534186069 7615 1 18113618971955181036 77492 1 17967254174541152214 81228 2 18411429401230019379 8863177 126 17609224803305182923 9709674 26 18271248210098338414 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 389.89 8.4 3.12 0.94 7.68 1.61 0.1 -3.33 -0.1 -4.19 0.23 0.56 0.24 -0.92 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 855.287 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 208.8 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 6 4 5 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.68 10 -0.15 11 0.09 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 22 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.48 30 0.15 31 0.4 32 0.15 33 0.15 34 0.15 4 -0.63 5 0.12 6 0.58 7 0.18 8 0.63 9 0.36 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 1 donor 1 2 acceptor 1 4 acceptor 6 11 16 17 18 19 20 rings 6 3 4 5 7 8 9 rings 6 5 7 10 13 14 15 rings 20 1 0 1 0 0 0 0 1 1