13080944 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 6 7 7 8 8 9 10 10 11 11 12 12 13 6 21 14 22 14 5 6 10 7 11 9 8 15 9 14 16 12 17 13 18 13 19 20 1 1 1 1 2 1 1 2 1 2 2 2 1 1 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 0.494 -3.7845 -3.42 1.1612 0.7754 0.1698 -0.5905 -1.562 -1.1825 2.527 1.7668 3.4986 3.1191 -2.9723 -0.8892 -1.9119 2.8817 1.4936 4.5519 3.876 1.3545 -4.733 2.8698 0.5975 -1.6461 0.5482 -0.8134 1.5429 -1.1403 -0.1389 1.2001 0.875 -1.8082 -0.1264 -1.4653 -0.4948 -2.1873 2.006 1.9015 -2.8614 0.1392 -2.2443 3.0077 0.3469 -0.0001 0.0009 -0.0003 0 0 -0.0002 -0.0001 -0.0003 -0.0002 0 0.0001 0.0001 0.0002 -0.0002 -0.0001 -0.0003 -0.0162 -0.0001 -0.0036 -0.0008 0.4251 0.0013 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00C7997000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 45.3386 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.53 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10130415 120 18334010575325291202 10219947 1 18342177769160834518 10618630 7 18409730621389562174 10967382 1 18338799043038120358 11132069 177 18411695469879451418 11471102 20 18410005542151123277 11769659 78 18409725149300774010 11806522 49 18266455584830837879 12032990 46 18411142424231663622 14144814 61 18412545418274825435 14251717 144 18338793532616230743 14325111 11 18410855481682204003 15196674 1 18410856568309014342 15501101 241 18333731355174892372 15536298 74 18272089409423043496 16945 1 18338516468449360260 18186145 218 17749387048776646143 193761 8 17546164563923202310 20201158 50 18335420162101424363 20588541 1 18334860558085574242 20645477 70 18412259511108500655 20871998 184 18058162826306269238 20871998 22 18270971137109463702 21267235 1 18411428301470893791 21501502 16 18194407693218567832 221490 88 18119814861516921395 2334 1 18410573959402765862 23402539 116 18341884187040763654 23463225 33 18410012113419508958 23552423 10 18188777141333023078 23559900 14 18195800770520288402 2748010 2 18339637837207903828 3071541 12 18267026248197596916 3071541 158 18260546744607463125 3312278 4 18410014316732476603 34934 24 18338506465576172327 528886 8 18411976975174264122 53812653 166 18342734165210485696 63268167 104 18411422829814011977 7364860 26 18197216064511262696 81228 2 18120949299523070144 8809292 202 18260272940537321027 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 270.51 5.54 2.16 0.6 2.04 0.85 0 -1.86 0 -0.28 0 -0.05 -0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 598.597 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 145.7 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.53 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.63 15 0.15 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.65 20 0.15 21 0.45 22 0.5 3 -0.57 6 0.08 7 -0.15 8 0.09 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 donor 1 2 acceptor 1 3 acceptor 3 2 3 14 anion 6 4 5 10 11 12 13 rings 6 4 5 6 7 8 9 rings 14 0 0 0 0 0 0 0 1 3