11957178 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 16 8 8 7 7 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 12 13 13 14 15 16 16 16 17 19 19 20 20 21 21 22 14 17 9 18 6 9 28 12 18 32 7 8 23 8 24 25 26 27 10 11 13 12 29 14 15 30 15 31 17 18 19 20 21 33 22 34 22 35 36 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 2 2 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 2.1491 -3.6848 3.457 -4.1591 1.3646 -5.5068 -6.6332 -6.5249 -3.3197 -1.9814 -0.9249 0.3806 -1.7524 0.6011 -0.4714 3.3656 3.1909 2.7349 4.2252 3.8751 4.8948 4.7197 -5.5364 -7.4125 -6.4295 -6.2497 -7.2327 -3.8209 -1.1073 -2.5469 -0.3274 0.9997 4.3784 3.7586 5.5538 5.2418 0.8864 -1.7608 -2.672 0.482 -1.7703 0.2879 0.0999 1.3639 -0.581 -0.2228 -1.1164 -0.7817 1.0088 0.4446 1.3358 -0.3831 0.7981 -1.6728 -0.3987 1.9559 0.7593 1.9371 -0.2784 -0.6027 0.1594 2.27 1.5115 1.4395 -2.0795 1.7236 2.2875 -2.7139 -1.3094 2.8886 0.74 2.8406 -1.908 0.2628 -0.1186 0.5085 -0.2811 0.9936 0.0379 0.8395 0.1679 -0.2741 -0.1012 -0.5001 -0.8738 -1.1431 -1.3169 0.2449 -0.4789 -0.1135 1.3553 -0.0797 1.7483 1.0304 1.9187 0.3059 -1.0243 0.3137 1.6459 0.4993 0.3735 -1.0661 -1.8251 -0.168 1.9298 -0.6278 2.6113 1.3311 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00B673BA00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 82.6272 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.535 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18411703218965992780 10498660 4 14261346998742647730 10670039 82 14404918984929589698 11128504 68 10519987058665800385 114674 6 18041842796865029058 11796584 16 14129069105670325905 11961588 58 13758067537134473480 12236239 1 18343866594264092695 12422481 6 18113337471214084541 12592029 89 11891327643336675449 12596602 18 18131072624024773619 12616971 3 17240482550432047903 12633257 1 17386005125885851906 12730499 353 12391512001192797477 13533116 47 18340774732352668147 13668630 136 13045942373990163968 13675066 3 18040439884599272981 14223995 32 17536866681731216741 14251751 18 14418136257357471065 14341114 176 18041273305918170736 14341114 328 18131631213963962016 14528608 73 12535350086705578681 14739800 52 17703785907699789696 15142383 8 16009020675469086829 15183329 4 10665222645116931777 15210252 30 14620510160153198490 15475509 35 16951395539080208906 15475509 84 18127692621753739648 15788980 27 16298099908904458103 15885798 251 17240767276556674549 1813 80 16515691035074092477 19784866 240 13840258165587780792 1979834 28 18335710429013294535 20511986 3 18340757188117957511 20567600 234 18341893021972971481 20567600 247 12468635049711154633 21150785 3 14333122001423844745 21452121 103 18410009918538207443 21475661 188 17416957512390849616 21521239 73 8934992647593919113 21637258 2 14057000555455434785 21792934 111 18188211993090108425 21859007 373 17387116604078908125 221357 26 9727638297675920963 22182313 1 17896024469202658031 23503953 91 18187931711348979775 23559900 14 18187380808520835526 23569914 152 9363740523960311873 33382 64 13479130181600090273 3472631 163 17274817016991159544 34797466 226 16917077676542844253 350125 39 18410578353803247334 3680242 22 17313103046967734859 4072396 5 18187366536707968485 4340502 62 18343022207223872691 46194498 28 8934998174726024178 465052 167 15502377824385832952 5104073 3 18408893932133699211 5283268 108 17749391438402067228 5374978 207 18187085048419113805 58807428 26 18114176453888149330 59682541 52 9295293815917242953 7064713 232 18339639048478663690 960060 61 10303813207036380554 9777508 108 17757268180874742565 9841814 1 16515694354962713692 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 434.9 13.99 2.01 1.4 20.29 0.59 -0.04 -4.09 7.39 -1.88 -0.05 -1.18 -0.53 0.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 942.32 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 237.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 8 3 5 4 7 6 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.2 10 0.09 11 -0.15 12 0.12 13 -0.15 14 0.1 15 -0.15 16 0.09 17 0.1 18 0.54 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.1 24 0.1 25 0.1 26 0.1 27 0.1 28 0.37 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.37 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.58 5 -0.55 6 0.05 7 -0.2 8 -0.2 9 0.54 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 6 10 11 12 13 14 15 rings 6 16 17 19 20 21 22 rings 7 1 5 12 14 16 17 18 rings 22 0 0 0 0 0 0 0 1 4