11801 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 17 16 8 8 7 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 2 2 2 5 5 5 6 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 15 16 16 16 17 17 17 2 3 4 9 8 16 17 7 8 10 9 11 12 13 15 18 14 19 14 20 15 21 22 23 24 25 26 27 28 29 1 2 2 1 1 1 1 2 1 1 1 1 2 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 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 -3.3566 -3.1634 -3.1776 -4.1319 3.3355 0.8856 -0.3866 2.0381 -1.539 0.9681 -0.4689 1.9378 -1.4386 0.6866 -0.1874 4.0425 3.9557 1.9231 -1.3964 2.8296 -2.3138 0.6101 -0.1095 3.5853 4.0259 5.0935 4.3174 3.2473 4.8076 -0.9759 -0.1296 -1.22 0.9456 0.116 0.3522 -0.265 -0.4501 0.5377 1.7537 -1.6663 -1.8411 1.9287 -2.448 2.5356 0.4404 0.3861 2.271 -2.2225 -2.4629 2.5713 -3.5313 3.6185 1.3035 -0.4047 0.6815 -0.5447 0.8505 1.0673 1.6936 -0.1575 -1.109 -0.189 0.0545 -0.0175 -0.0746 -0.0029 -0.0894 0.0229 -0.1154 -0.0436 -0.0482 -0.0998 0.0076 -1.1647 1.3329 0.0691 -0.125 -0.0301 -0.057 -0.1236 0.0402 -1.6595 -1.8617 -0.9733 1.7824 2.0277 1.2352 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00002E1900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 68.0674 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.249 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10759866 29 17749114409106637618 10967382 1 18411416181046317087 11132069 177 18272365390878119706 12236239 1 17676488367894707676 12553582 1 18410578413294388349 12596599 1 17561090232143041783 12633257 1 17972628681946410035 13140716 1 18194964281919294210 13221675 6 18412265029755912134 13538477 17 18041277781358631858 13583140 156 16878492570285760160 14178342 30 18195801869641883712 14614273 12 18115862993177158453 14787075 74 17751375086006086754 14790565 3 18266478631288270700 15309172 13 18342744022028619523 15375358 24 18334290929758616609 15536298 74 18200308810605714374 16945 1 18410856594142069694 18186145 218 17704076196271092458 193761 8 17907013972053028932 19591789 44 18120949552936657430 20028762 73 17913216643970276895 20510252 161 18272649026587910240 20645477 70 18198901414316111175 21501502 16 18123190091266782944 21634736 98 17840290444034815951 2334 1 17762617691273683206 23388829 49 18412260631862524773 23402539 116 18342446054772890942 23419403 2 15163949056042459984 23463225 33 18335134242181494562 23493267 7 17821449062261783137 23558518 356 17903355901104694625 23559900 14 18116433640002241154 2748010 2 18195528095240276094 296302 2 16877949342658586348 34934 24 18340195298594099365 350125 39 18194966232340848342 4072396 5 18262780892094563985 43471831 8 18336541604191052858 5104073 3 18267304236182473459 537710 114 18408044013396952708 53812653 166 18271798030051418360 568465 68 18338531836169426171 7364860 26 17984134860514325982 81228 2 18118410531606944969 8809292 202 18115877299950559099 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 338.85 6.62 2.38 1.05 0.45 0.13 0.29 0.02 0.48 -0.19 -0.08 -0.04 -0.17 0.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 706.608 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 195.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.19 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.37 17 0.37 18 0.15 19 0.15 2 1.49 20 0.15 21 0.15 22 0.15 23 0.15 3 -0.65 4 -0.65 5 -0.84 8 0.1 9 -0.01 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 5 cation 6 6 7 8 11 12 14 rings 6 6 7 9 10 13 15 rings 17 0 0 0 0 0 0 0 1 1