824845 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 7 7 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 1 1 1 1 1 2 2 2 3 3 3 3 4 4 5 5 6 6 7 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 4 9 11 7 8 23 4 5 16 17 18 19 6 8 7 10 12 20 13 21 22 14 27 24 25 26 15 28 29 30 31 15 32 33 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 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 3.3721 -1.9521 1.0647 2.056 -0.2635 -1.3629 -2.4092 -0.6564 4.3148 -1.5688 3.2858 -3.6563 4.4245 -2.8112 -3.8374 0.9219 1.4778 1.6443 2.1089 -0.1317 4.0349 5.3086 -2.4952 2.7816 2.7785 4.2892 -0.7792 -4.4558 4.5459 3.5674 5.3079 -2.9756 -4.7944 -0.3617 2.0408 0.2285 0.0794 0.7033 -0.1067 0.7571 2.0185 -0.3919 -1.4959 -1.681 0.2991 0.9622 -1.9685 -1.083 -0.7232 0.926 -0.6042 1.0695 2.941 -1.1477 -0.6617 2.8781 -1.6378 -2.4153 -2.0663 -2.2003 0.9877 1.771 1.1847 0.977 -3.039 -1.4718 -0.3426 -0.0897 -1.0632 0.1069 -0.6249 -0.2246 0.1059 -0.5314 0.7766 -0.1116 -0.9705 0.5458 1.4464 0.3268 0.65 -1.5864 -1.8041 0.8623 0.5726 -0.738 1.5216 0.3985 0.0701 -1.9404 -0.334 -1.1891 -0.3576 0.7976 0.7175 2.0895 2.095 0.4163 0.9888 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000C960D00000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 23.1341 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.463 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18130497622039451192 11132069 177 18409451379674519563 11578080 2 17241308287643497572 12251169 10 18201720694999050644 12507560 40 18201438043633791668 12553582 1 18265346177339981775 14123260 362 13183020756589080874 14178342 30 18115581535733393680 14289901 80 17561074804857871674 15219456 202 18131069290718500070 16945 1 18338819857071947325 17804303 29 18340218413722906223 1813 80 17530972396728929503 19049666 15 17985269564929519478 200 152 14923940141870537464 20361792 2 16588025714537202260 20510252 161 18270964531476188289 20671657 53 16660645197413166589 20871998 184 18342460322406387047 21065199 12 18343299245725947210 21501925 9 18335701688728324068 21637258 2 15936698181002210617 21650355 55 18408320003763729721 22646028 28 17385439908553812154 22854114 59 17775284971616736498 22943178 12 18270678650258235550 22959321 94 18186800292224584610 2297311 6 18341065046814848212 232386 152 18261966240020282687 23366157 5 17606970769485660421 23402539 116 18341888581250931749 23463225 33 18334869332777691263 23557571 272 18340776961778233724 23559900 14 18339651031880206950 2748010 2 17831883265123345589 2838139 119 15050616964156201097 3009799 131 18337372934256198311 3086196 2 18408318899767074637 43471831 8 18114745910880729779 474 4 14404599061864905642 5902787 121 18114465685601656754 6049 1 18201726094337411892 90316 7 18187930538601836325 9709674 26 18270681965699149302 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 298.73 8.35 1.96 1.05 6.5 0.08 0.09 -1.91 3.23 -0.96 -0.19 0.89 0.03 0.98 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 626.51 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 171.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 10 43 34 41 48 24 15 37 25 12 35 22 38 23 5 1 9 11 47 26 33 18 46 36 40 32 7 4 42 30 45 14 31 16 19 44 21 8 39 17 3 6 20 13 27 29 28 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.81 10 -0.15 11 0.27 12 -0.15 14 -0.15 15 -0.15 2 0.03 20 0.15 23 0.27 27 0.15 28 0.15 3 0.18 32 0.15 33 0.15 4 0.27 5 -0.18 7 -0.15 8 -0.3 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 cation 1 2 cation 1 2 donor 5 2 5 6 7 8 rings 6 6 7 10 12 14 15 rings 15 0 0 0 0 0 0 0 1 1