21238383 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 37 38 39 40 8 8 7 7 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 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 14 14 15 15 17 17 18 18 19 19 20 13 16 5 7 8 6 9 29 6 21 22 23 24 10 25 26 11 27 28 13 15 30 31 32 33 34 35 13 14 17 16 18 16 36 19 37 20 38 20 39 40 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 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 37 38 39 40 -1.1983 -2.3181 4.5038 0.9 3.3166 2.0598 5.6375 4.8366 -0.3777 6.009 6.0332 -2.8611 -1.459 -3.1633 -0.6943 -2.0841 -3.8962 -4.4963 -5.2244 -5.5239 3.3374 3.2369 2.0821 2.002 6.5063 5.3731 4.9904 4.0058 1.0177 5.1891 6.4182 6.8038 5.9296 6.9786 6.1148 0.0633 -3.6899 -4.7536 -6.0261 -6.5586 -2.3432 2.862 0.1983 -0.6125 -0.6364 0.2244 -0.5912 0.8321 -0.1311 -1.6832 1.7575 -0.6845 -1.1489 0.6726 1.1652 1.6642 -1.6184 1.0992 -1.1911 0.1651 -1.2519 -1.3324 0.9544 0.7744 0.0341 -1.0521 0.126 1.4727 -1.6165 -2.3715 -1.2988 -2.2961 2.425 1.2134 2.3898 1.9357 -2.6815 2.1514 -1.9168 0.4951 -0.1641 0.2834 0.3795 0.0885 0.2448 0.2497 0.8645 -0.8978 0.08 -0.1244 -0.7561 -0.0761 -0.0613 0.0388 0.1886 0.1781 -0.2069 0.0221 -0.2227 -0.1087 -0.6644 1.0914 -0.5657 1.1977 1.0954 1.8252 -1.7214 -1.2135 -0.004 -0.3472 -1.0626 0.3184 0.1064 -0.6713 -1.6475 0.2929 -0.2978 0.1098 -0.3243 -0.1215 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0144126F00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 46.9094 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.542 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18195805405033042159 10595046 47 18408323289819633192 10730089 173 18411703205506058484 10968037 39 18408604794523478909 11315181 36 18334295366312211888 11524674 6 16200431381551300791 11578080 2 17025984131354364831 12107183 9 17615118893961016530 12166972 35 17894352176905868412 12236239 1 18040997345046452118 12390115 104 17844540915876025497 12596602 18 17676488375630087386 13167823 11 18335980892231999962 13288520 33 18413106165405707543 13533116 47 18335419063375741242 13862211 1 18341608252772311791 14251764 18 18343304786624207611 14528608 73 18333454266050737932 15042514 8 18339360876780586323 15183329 4 18411706461370746262 15196674 1 18410292514775740848 17834072 33 18334294271264278348 17844677 252 18411143511417435272 20645477 70 16558759962639534054 21236236 1 18343301427669833201 21267235 1 18410577323280303379 2297311 6 18202009836413406309 23035841 295 18411136926995115915 23366157 5 17973730172889918467 23402539 116 18342450457061706279 23522609 53 18127157296777115817 23557571 272 17988935443939279956 23559900 14 18341886454593767369 3004659 81 18408605843170907674 335352 9 18340483457373346751 34797466 226 17846509179255122908 350125 39 18411419510042318497 4073 2 17822859796791327210 4214541 1 18411417268068753312 4325135 7 18409168835768021140 474 4 17386293207218875404 474229 33 18413387627128602071 5104073 3 18410292519244704440 542803 24 18113336423104725418 54446538 1 18334293141883162280 559249 180 18265327322924071626 59755656 215 18340205189508701998 67856867 119 18189900992504185852 7495541 125 17988918994525474144 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 389.89 15.5 2.14 0.74 16.79 0.45 -0.02 -0.77 -1.29 -0.48 -0.09 0.59 0.06 -1.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 817.807 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 220.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 45 31 30 44 20 6 9 2 46 41 37 5 42 39 28 21 47 32 16 40 14 43 38 27 29 36 15 35 11 10 12 18 25 26 3 7 13 33 22 19 24 34 4 8 17 23 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.57 12 0.09 13 0.47 14 0.09 15 -0.14 16 0.47 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 29 0.4 3 -0.81 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.87 40 0.15 5 0.27 6 0.37 7 0.27 8 0.27 9 0.11 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 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 4 cation 1 4 donor 6 12 14 17 18 19 20 rings 6 9 12 13 14 15 16 rings 20 0 0 0 0 0 0 0 1 3