4386 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 8 8 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 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 16 15 27 15 4 6 17 5 7 8 15 9 10 11 18 12 19 13 20 14 21 12 22 23 16 24 16 25 26 1 1 2 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 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 -3.4726 -1.3752 0.3262 -0.8161 -2.0587 1.6954 -0.6893 -3.1742 2.6549 2.1008 -1.8048 -3.0472 4.0125 3.4585 -2.2246 4.4143 0.1247 0.2593 -4.1537 2.355 1.38 -1.7073 -3.9152 4.7568 3.7719 5.4714 -3.5843 -2.0781 -2.4456 -0.4918 0.3264 -0.2273 -0.2647 1.7055 0.5981 -0.9366 0.634 2.5308 1.9771 -0.7108 0.8597 -1.664 0.1872 -1.4128 2.1643 0.201 -1.6384 1.1546 3.6041 2.6203 -1.2344 1.5548 0.362 -3.045 0.1186 -0.6496 0.4033 0.2553 -0.0534 0.1741 0.4225 -0.1947 0.935 -0.8153 0.2812 -0.0274 0.708 -1.0424 -0.2343 -0.2807 0.7819 0.6872 -0.4484 1.7091 -1.44 0.4162 -0.1394 1.3008 -1.8158 -0.4584 -0.0034 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000112200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 63.7459 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.58 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18260259737918265682 10616163 171 18411139125807816446 11578080 2 17752730711124538020 12173636 292 18340481149852659293 12236239 1 18040997319376940152 12403814 3 17822293449096839709 12500047 106 18270110215373224592 12553582 1 18196085775411970895 13538477 17 18408036295361612736 13583140 156 17559935698512312602 15279307 12 18262516983634639050 15375462 189 18262527012446338419 15442244 35 18190175685996086922 15669948 3 18411696586602648686 15775835 57 18187653453213336996 16752209 62 18341035372632936487 16945 1 18342177739296608025 1741750 31 18199189490420061769 17492 89 18407761430561928938 18186145 218 16370725924684077546 19422 9 18259703397961853546 200 152 18187079598179559066 20279233 1 16988839462955192966 20510252 161 18272092703304367651 20645476 183 18188485775099325281 20645477 56 18341616971007335440 20645477 70 15140952925546389144 20871998 184 18201720665203415607 20871999 31 18410567418695082039 21524375 3 18117560613450447761 21634736 98 18263928915710485004 23402539 116 18271231747546409821 23402655 69 18114183004219391956 23557571 272 18202005464701065080 23559900 14 18129941179420471026 23598291 2 18041558044832889558 23598294 1 18411980264881764779 2748010 2 18126267873922333977 2838139 119 16662313002572536477 3082319 5 18187083966409024060 4175511 318 18260823761671604845 474 4 17386579075852340428 5104073 3 18408321082127368192 57096353 35 18187933940489689422 573450 72 18335127666702609322 58051976 100 18335141960111131590 6049 1 17775280603592824984 69090 78 18336261224193476269 6992083 37 18115030688597288892 7097593 13 17972023761298381994 7615 1 18113611288147899112 77492 1 18040997328198892368 90525 40 18410856525364720215 9709674 26 18200877266622995342 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 312.55 7.51 2.34 0.87 5.34 0.25 0.03 0.06 0.29 -2.81 0.07 0.56 -0.01 -0.85 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 675.475 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 170.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 6 8 7 2 5 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.65 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.63 16 -0.15 17 0.4 18 0.15 19 0.15 2 -0.57 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.5 3 -0.6 4 0.1 5 0.09 6 0.1 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 3 1 2 15 anion 6 4 5 7 8 11 12 rings 6 6 9 10 13 14 16 rings 16 0 0 0 0 0 0 0 1 2