197655 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 41 42 43 44 16 9 9 9 8 8 7 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 1 1 1 2 3 4 5 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 14 14 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 13 25 25 25 12 21 44 10 11 13 12 13 17 26 12 14 15 16 27 28 29 30 31 32 33 34 18 35 36 19 20 21 37 38 22 39 23 40 41 42 24 25 24 43 26 2 1 1 1 2 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 0.7687 -3.0285 -4.6482 -4.7024 0.7066 6.87 2.5259 0.3594 -6.4458 2.5921 3.7506 1.1078 1.1967 3.2483 3.2331 4.2208 -1.0683 5.512 -1.7633 -1.7667 6.6628 -3.1576 -3.1609 -3.8565 -3.8696 -5.2871 4.5146 3.5752 4.3187 3.1444 2.789 3.0984 4.3092 2.7815 3.4424 4.3537 5.3601 5.7623 -1.2554 -1.276 6.4927 7.583 -3.6914 7.0733 -1.782 -2.8351 -1.7768 -2.0903 2.8816 -0.5124 0.1055 0.7093 0.7774 1.4762 -0.6238 1.8064 -0.33 1.5724 2.4316 -1.5224 0.7132 -2.2687 -0.4783 1.909 -1.3067 -0.474 1.9134 0.7219 -1.7701 0.7526 0.106 -1.2321 1.3484 2.5804 0.876 3.4752 2.2607 2.3245 -2.2621 -0.9492 -2.9092 -2.9206 -1.4007 2.8515 -0.6522 -1.8665 2.8521 -1.1135 -1.3539 0.4501 1.43 -0.7212 0.6354 0.9538 -0.4186 -0.2007 -0.0073 0.075 -0.747 0.2025 -0.6262 1.4522 -0.931 0.3925 -0.158 0.0554 0.0475 -0.3232 -0.2061 0.0879 -0.2828 -0.0773 0.3097 -0.0387 -1.0174 -1.6403 1.4015 1.87 2.1633 -0.6237 -1.0338 -1.9243 0.6166 1.3151 -0.8205 0.901 0.2968 -0.5411 -1.0637 -0.4034 -0.4252 1.6907 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000304170000000D Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 73.8645 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.597 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18200861934565428506 10319926 262 18410285917463271202 10670039 82 10159699114452063482 11135609 12 18408322198660855792 11405975 8 18412268332902377977 11796584 16 18040998410520556370 11963148 33 17904479954503388050 12107183 9 18268721528156530145 12403259 226 18339920514992150813 12516196 113 18271803485066027000 12633257 1 18341340998268424137 13140716 1 18343585109953973744 13402501 40 18412827949750395262 14251751 18 18335141981828729902 14341114 176 18409732850319508624 14790565 3 17545886387556033708 14955137 171 18131352978099207918 15196674 1 18411139177489309741 15927050 60 17910953871041423644 17492 89 18190746534109756299 17857418 61 18408321068899814318 1813 80 17822283575362548164 20028762 73 17846213405641805334 20567600 70 18408603673985628626 21033650 10 16153975877617534333 21267235 1 18410580543624729357 221490 88 18336834172914983308 23559900 14 18409162225180408112 23569914 152 13049823620441532018 23622692 118 18200581609922794751 3004659 81 18187086135720878078 335352 9 18410293584554952869 350125 39 18411702093135863732 4073 2 18186806923870185840 465052 167 18412268307391108518 5104073 3 18343308093189882897 559249 180 18408321069321859479 59755656 215 18337670793678737071 67856867 119 18335985358871543300 9709674 26 18264490753330491603 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 490.41 14.33 2.96 0.99 4.95 0.01 0.06 -6.51 2.13 0.11 0.11 0.43 -0.07 0.59 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1024.8 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 283.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 13 9 12 6 28 21 25 17 7 30 10 5 24 18 22 4 8 26 15 27 2 20 29 3 23 11 19 14 16 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.38 10 0.36 11 0.3 12 0.57 13 0.5 17 0.12 19 -0.15 2 -0.34 20 -0.15 21 0.28 22 -0.14 23 -0.15 24 0.07 25 1.16 26 0.48 3 -0.34 39 0.15 4 -0.34 40 0.15 43 0.15 44 0.4 5 -0.57 6 -0.68 7 -0.66 8 -0.24 9 -0.56 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 9 acceptor 3 10 14 15 hydrophobe 5 7 8 10 12 13 rings 6 17 19 20 22 23 24 rings 26 0 0 0 0 0 0 0 1 1