43518582 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 17 9 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 3 3 4 4 4 5 6 7 7 7 8 8 9 10 11 11 12 13 13 14 15 15 16 16 17 18 18 17 19 5 6 8 11 20 9 10 12 26 27 9 13 10 12 15 16 14 14 21 22 17 23 18 24 19 19 25 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 2 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 3.8544 5.6498 -3.8047 0.2801 -2.4561 -4.344 -4.4644 -0.8961 -2.1362 -3.3363 1.6488 -3.3354 -0.9175 -2.0862 2.0345 2.6131 3.3845 3.963 4.3487 0.1204 -0.0104 -1.999 1.2944 2.3238 4.7138 -4.4962 -5.3417 2.085 0.2641 -1.9126 -1.0495 -1.9729 -0.6706 2.2257 -0.2876 -0.7663 0.0615 -0.7119 1.3949 1.0469 1.853 0.3903 -1.4806 0.7235 -1.1476 -0.0453 -2.0459 1.5028 2.875 0.9853 -2.341 -1.7456 2.9979 1.849 -1.5475 -0.0481 -0.8993 0.3829 -0.5928 -0.6116 0.3319 0.3526 -0.1089 -0.1208 0.2696 0.3284 0.7967 0.7852 -0.4934 0.9218 -0.6045 0.8104 0.0474 0.2565 1.1923 1.1542 -1.023 1.5198 1.3184 0.9858 -0.0047 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02980A7600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 65.4776 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.845 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18409444778367736635 10498660 4 18130792239326346528 10616163 171 18343019999442299871 12107183 9 17832982746206478266 12173636 292 18128532674581042141 12236239 1 18408039598370837506 12390115 104 17416138187708602897 12403814 3 18113900408383018773 12553582 1 18056749052286273255 12616971 3 18260271828140518344 13167823 11 18408602556703437122 13583140 156 17314514717124714297 14386348 63 16272209695351036550 14739800 52 18125707123451527072 14790565 3 17913781513979593873 15342168 16 17459208385180753516 15669948 3 18272364274334653639 16752209 62 18201708562006927599 17492 89 18410857637783134826 18186145 218 16805042904285288586 18681886 176 18342734148700431954 19050596 39 18335420145100591632 200 152 18335978744125820602 20279233 1 16200145469862504526 20300324 65 18343864432998601043 20511986 3 18335403665248110884 20645477 56 18201158754821970969 20645477 70 16298654002725369722 20715895 44 17903631878982793533 20871999 31 18272926125092639935 21033648 29 15502366850828703540 21267235 1 18410863173932032739 21709351 56 18259983765058405436 22079108 93 17313681377531527881 2255824 54 18040998410884540370 23402539 116 18343297059471542452 23402655 69 18408604738799647764 23557571 272 17846781810281753994 23559900 14 17916872288113798374 2838139 119 17387960986054443229 3082319 5 18408886243556325482 3472631 163 18340774758217684181 34797466 226 17417539128535817780 4214541 1 18341330015715249314 4409770 3 16028169421949672806 474 4 17894916252187764792 495365 180 14707745382187483064 5104073 3 18408882910767329650 57096353 35 18338236067262024710 573450 72 18339913844654576890 57724786 102 16443644466312672364 6034566 193 16302918132114071284 633830 44 17894356548929088482 67856867 119 18336822091647032320 9709674 26 18412269415118637438 9971528 1 18261109639643771718 9981440 41 17469042619745158616 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 359.81 10.52 2.14 1.02 3.35 0.46 -0.11 1.66 -1.3 -0.88 -0.24 0.23 0.15 -2.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 781.311 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 197.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 6 23 2 11 5 26 18 15 24 9 4 20 13 8 10 22 3 12 7 14 25 19 21 16 17 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.18 10 0.29 11 0.1 12 0.1 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.18 18 -0.15 19 0.19 2 -0.19 20 0.4 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.4 27 0.4 3 0.24 4 -0.6 5 -0.41 6 -0.41 7 -0.9 8 0.1 9 0.29 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 4 cation 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 5 3 5 6 9 10 rings 6 11 15 16 17 18 19 rings 6 8 9 10 12 13 14 rings 19 0 0 0 0 0 0 0 1 6