23530562 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 8 8 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 2 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 9 9 10 10 10 11 12 13 13 13 8 14 27 14 5 6 7 15 8 9 16 17 18 19 20 21 11 12 22 11 12 13 23 24 14 25 26 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 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 -1.74 4.7532 3.0158 -3.0975 -1.634 -3.9117 -3.4045 -0.9403 -0.9613 1.0988 0.4261 0.4052 2.56 3.4302 -3.5123 -3.669 -4.9848 -3.7224 -3.1401 -2.8504 -4.4727 -1.4772 0.9703 0.9182 2.811 2.8246 5.3161 2.6378 -0.0834 -0.2989 -0.1293 -0.0699 -0.6906 -0.9304 1.14 -1.2647 -0.0399 1.1549 -1.2499 -0.0244 -0.1513 0.8656 -1.7382 -0.6365 -0.1141 -1.9882 -0.5265 -0.8787 -2.2208 2.0967 -2.1879 -0.8474 0.9097 -0.1662 -0.2359 -0.0226 -1.4678 -0.2464 0.05 0.9332 -1.5244 0.0747 0.3056 0.6105 0.355 0.5857 0.9087 -0.3263 -0.4291 1.141 0.7192 1.8456 -1.422 -2.3791 -1.7627 0.2921 0.3729 0.7809 1.5886 1.4191 -0.8218 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01670C4200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 30.738 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.43 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18120926218532553218 10353120 184 18408041822979202473 11132069 177 18130496509400276521 11206711 2 18336254665905042021 11769659 78 16415472783422000663 12032990 46 18337393850256403579 12119455 92 12607132764340073929 12186901 62 18340494348118185948 12251169 10 10015579515122605474 12932764 1 18131058312428793643 13380535 21 18123757443836112817 13760787 19 16732975427823154747 14289901 80 15697141002167784523 14614273 12 18042962069536502717 14911166 2 18335412500148676727 14993402 34 17749106699181334070 16945 1 18336537283295353347 18186145 218 18113613533977964445 19026448 4 16200143318094555915 19026448 5 16271927172460250163 19141452 34 17632860841272966831 200 152 16153426160036247872 20510252 161 18341333305760860536 20645476 183 17240479247243865186 21501502 16 18119519938685929051 22094290 60 18411419488165970617 22485316 2 17203610376175423286 228727 97 18186520986058613544 23402539 116 18410849958617966734 23493267 7 17167852054996166745 23557571 272 18272941492586241668 23559900 14 18336547222730527360 265663 24 14634864275489066114 2748010 2 18123743162990576267 449060 23 18131347527173773055 53812653 8 18261109638657334923 7364860 26 17985262121614701720 8030462 33 18260536793104531835 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 278.24 7 1.7 1.1 4.18 1.27 -0.3 -1.57 -1.22 -1.3 -0.02 -0.24 -0.26 -0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 562.719 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 164.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 5 8 9 4 3 6 7 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.18 10 -0.14 11 -0.15 12 -0.15 13 0.2 14 0.66 2 -0.65 22 0.15 23 0.15 24 0.15 27 0.5 3 -0.57 4 0.14 5 -0.14 8 0.18 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 2 acceptor 1 3 acceptor 3 2 3 14 anion 3 4 6 7 hydrophobe 6 5 8 9 10 11 12 rings 14 0 0 0 0 0 0 0 1 1