10222 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 34 35 36 6 6 6 6 6 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 2 3 3 4 4 5 5 6 6 7 8 8 9 10 10 11 12 12 13 13 13 14 14 14 15 15 16 16 17 18 18 18 4 5 8 3 13 14 19 7 9 7 10 6 15 11 12 20 9 21 22 11 23 24 16 18 25 26 27 28 29 30 17 31 17 32 33 34 35 36 2 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 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 30 31 32 33 34 35 36 0.0387 4.3602 2.8747 0.676 -1.3998 -2.1458 2.078 0.8847 2.278 -0.0925 -1.4822 -3.5511 4.8943 4.8927 -2.1431 -4.2448 -3.5406 -4.3773 4.7994 2.5448 0.4732 2.8768 0.3837 -2.0143 4.5723 5.9895 4.5423 4.5393 5.9879 4.5709 -1.6453 -5.3309 -4.0729 -5.4516 -4.1756 -4.1749 -0.5487 -0.2028 -0.3256 0.7195 -0.6115 0.5961 0.8151 -1.6862 -1.5769 1.8863 1.8255 0.5685 0.5042 0.5055 -1.8185 -0.6377 -1.8318 1.8191 -1.2099 1.7989 -2.6923 -2.4839 2.8652 2.7734 1.5499 0.4917 0.0002 0.0026 0.4928 1.5513 -2.7847 -0.6662 -2.7785 1.6021 2.4154 2.4154 0.0005 -0.0007 0.0004 0.0006 0.0003 0.0002 0.0004 0.0002 0 0.0007 0.0003 -0.0002 1.2598 -1.2611 -0.0002 -0.0004 -0.0004 -0.0005 -0.0014 0.0004 0 -0.0004 0.0008 0.0003 1.3108 1.2716 2.1669 -2.1682 -1.2745 -1.3104 -0.0003 -0.0005 -0.0006 -0.0009 0.8958 -0.8964 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000027EE00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 60.7879 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.346 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18334290998061530795 10319926 262 18269814481801469914 10411042 1 17762056944507687746 10493431 412 18269563732889295673 10498660 4 18410577266918168980 10616163 171 18411704296206406991 10967382 1 18266458694487049031 11132069 177 18411136926578273944 12236239 1 17894348883040075860 12390115 104 17914068512067696113 12403814 3 17530963566650734749 12839892 36 18265314171734477962 12954195 1 17914918460541476764 13140716 1 18338518667757836081 13214271 11 18342451552088391143 13221675 6 18411417297706301910 13675066 3 18059855103640099282 13760787 5 17167860872579725958 13862211 1 18338510940832186283 14790565 3 18337399360810655788 15196674 1 18410573955102764166 15375358 24 18343862195199404967 15536298 74 18342176609841580406 16945 1 18410575046177327717 17804303 29 18341896328691639753 1813 80 17312827056447924790 200 152 17989480836361359079 20510252 161 18128817447739299553 21029758 27 18188216506372314165 21267235 1 18338526325816380271 21421861 104 17679295278592411658 221490 88 18119535576804382403 2297311 6 18271821128549034124 23175994 123 17060345140568116257 23366157 5 17825103976616019908 23402539 116 18410003342990821630 23402655 69 18340765940739015389 23463225 33 18408604755610323375 23557571 272 18271539649045364614 23559900 14 18269274574004972246 2748010 2 18194957663601686877 296302 2 18410295787250618091 3312278 4 18411703170966757675 335352 9 18266177227662378031 34797466 226 17274825804483587020 34934 24 18337665326554380763 350125 39 18409453618001470185 3545911 37 18412266103497690599 4214541 1 18410573972366970913 4340502 62 16515976852584720097 43471831 8 18335134255151396874 474 4 16734403805492658524 4990 188 18060147522525854934 5104073 3 18339079293827943746 59755656 215 18341052896595623558 7364860 26 18197216073238477281 8809292 202 18188775075411958755 9709674 26 18412268315422198615 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 370.43 9.59 2.05 0.79 4.86 0.07 0 -0.93 0 -1.67 0 0.86 -0.09 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 817.793 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 187.5 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 20 10 -0.15 11 -0.15 12 -0.14 15 -0.15 16 -0.15 17 -0.15 18 0.14 2 0.14 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 3 -0.14 31 0.15 32 0.15 33 0.15 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 3 2 13 14 hydrophobe 6 1 3 4 7 8 9 rings 6 1 4 5 6 10 11 rings 6 5 6 12 15 16 17 rings 18 0 0 0 0 0 0 0 1 1