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-0.6562 -0.7146 0.7458 -0.3153 0.023 0.6255 2.1244 1.045 -2.0701 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000025D100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 59.6725 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.065 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18259992586852581577 10050765 1 18194682554199019067 10411042 1 17762899166641803927 10595046 47 18334576897587733860 10670039 82 18335150773896207172 10906281 52 18336000717721598569 11524674 6 16988842799786489343 12107183 9 17757823434409286640 12236239 1 17894630378679265772 12390115 104 18201452332906076833 12403259 415 18131342029452545984 12596602 18 17313104202076560448 12838862 33 18339061745483049957 13140716 1 18194124247210545129 13402501 40 18272087210120525169 13782708 43 17202761660367793390 13785724 45 17833264221906700258 14251764 18 18259980471361782194 14790565 3 18409732872110810660 14840074 17 17385730231084233324 15042514 8 18266457805366236339 15131766 46 16227752163043347606 15183329 4 18411986858321091602 15196674 1 18338797797908944267 15575132 122 18187363233635947333 17844677 252 18410298021298724568 17980427 23 18040443200150892061 19611394 137 17969518167920011603 20281389 69 18409164420204218992 21033648 29 17988910202495505856 21236236 1 18411697677592952593 21267235 1 18409171039054497851 21279426 13 18198625432866212046 21315764 268 18335414686572373804 23402539 116 18342450482615310175 23559900 14 17912641306824089223 2838139 119 18271798025740659180 3004659 81 18409450276827974914 3298306 158 18060704975027028902 335352 9 18411697711847059823 34797466 226 17846228795078948636 34934 24 18411695475076732519 350125 39 18411419543953456000 4073 2 17895760716242315762 4197921 191 18333171678614427748 474229 33 18412262843738949191 5104073 3 18191875526761895611 513202 73 16372118903090656806 5265222 85 18270687601450180422 5486654 2 18412829118292294413 59755656 215 18343304738757315622 59755656 520 17603862325697023243 6669772 16 17489592229906326774 9709674 26 18269558230999220551 9981440 41 18334300846764887275 9996256 80 18413666915798108498 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 508.39 15.37 2.91 0.9 13.15 0.06 0.15 -4.42 -1.36 -0.86 0.47 1.04 0.06 -0.97 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1099.701 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 279.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 9 13 11 20 10 21 29 6 26 19 4 18 17 23 14 16 2 7 15 8 12 22 30 5 25 24 27 28 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 30 1 -0.57 10 0.27 11 -0.18 12 0.03 14 -0.29 15 -0.15 16 -0.3 17 0.27 18 0.57 19 -0.15 2 -0.68 20 -0.15 21 -0.15 22 0.3 23 0.26 25 0.28 3 -0.81 33 0.15 34 0.15 38 0.15 39 0.15 4 0.05 40 0.15 41 0.37 5 -0.73 53 0.4 6 0.41 7 -0.17 8 0.18 9 0.2 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 26 hydrophobe 1 3 cation 1 4 cation 1 5 donor 5 4 11 13 15 16 rings 6 12 13 15 19 20 21 rings 6 3 6 7 9 10 14 rings 6 6 7 8 11 12 13 rings 26 3 3 0 0 0 0 0 1 2