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Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00011BB300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 89.7328 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.448 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18260552212802171601 10411042 1 17831022691365113907 10554248 39 18191569874892419559 10906281 52 17987244343853464249 11595378 159 16805592638519098381 12107183 9 17972022661607412898 12166972 35 13542452181577655649 12236239 1 15936404563340791042 12390115 104 18409454657167193713 12403259 415 18201154455116492256 12596602 18 15647055966815845029 12788726 201 17917431982598158240 13402501 40 18413670197248262989 13544653 18 10953739976249272187 13944108 23 17765994996127232665 14341114 328 17385723608012222108 14790565 3 18336549424951556096 14856354 85 17603873355114815259 15183329 4 17203611471260422728 15238133 3 18336255787455710170 15788980 27 12391516403238661750 15927050 60 18408321098970841530 1601671 61 18342174444987964280 17980427 23 17749394805614275007 18608769 82 18337397153097096107 19377110 9 16443342078823451704 21033648 29 18201147862747946320 21279426 13 18271814484303289862 21756936 100 18336539512230567782 21859007 373 18272073999276350976 22393880 68 17845925329325908590 23559900 14 17917146195379200192 23569914 152 17053315722467030772 2838139 119 18342728594627249333 3004659 81 18336830806515464374 350125 39 18411140263894586961 4058900 60 18338244769071780426 4073 2 18113904892112611498 4098825 35 18186522086466968366 4144715 1 18336557044414067275 4340502 62 17385443220216314282 508706 21 18340481287528943931 5104073 3 18040148496421650194 5265222 85 18196379345627997428 59755656 215 18342458097534433309 6328613 192 18409168787853876841 7808743 9 18260546706332435373 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 600.67 15.63 2.99 1.3 4.36 0.17 -0.15 11.19 -0.7 -3.37 0.09 0.51 -0.23 1.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1293.334 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 329.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 3 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 16 1 -0.68 12 0.28 13 0.27 15 0.14 17 0.14 19 0.27 2 -0.68 21 -0.28 25 -0.29 27 0.14 29 0.28 3 -0.81 60 0.15 64 0.4 7 0.27 73 0.4 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 cation 5 3 5 7 10 13 rings 5 4 5 6 7 9 rings 6 15 21 23 27 28 29 rings 6 3 13 18 19 22 24 rings 6 4 6 8 11 12 14 rings 6 8 11 15 17 21 25 rings 30 12 11 1 0 0 0 0 1 1