61469752 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 16 16 17 17 18 18 19 15 5 6 8 11 20 9 10 12 26 27 9 13 10 12 15 16 14 14 21 22 17 18 23 19 24 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 2 1 2 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 -5.986 -2.5756 3.6403 -0.4207 2.2775 4.2634 4.5705 0.8135 2.0324 3.2948 -1.7499 3.3794 0.9206 2.1499 -2.8073 -2.0027 -4.1173 -3.3128 -4.3701 -0.337 0.0346 2.1274 -1.2003 -4.931 -3.4954 4.6315 5.4302 1.0874 -2.0755 -1.9931 -0.7768 -1.9381 -0.7921 2.1057 -0.1125 -0.6992 0.0293 -0.3334 1.3683 1.2257 1.9351 -1.006 0.7785 -0.5665 1.218 0.5454 -1.7856 1.7616 2.9688 1.3085 -1.1004 2.0832 2.8876 1.6524 0.5932 -1.4098 0.8357 -0.2147 0.5992 0.543 -0.3523 -0.2322 0.1549 0.1191 -0.0228 -0.3048 -0.6521 -0.687 -0.6355 0.7809 -0.4448 0.9714 0.3585 -0.1174 -0.9912 -1.0322 1.2866 -0.9287 1.6035 -0.9925 -0.069 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03A9F43800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 65.4534 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 18271801346067007015 11471102 20 18259983790770199556 11578080 2 18054753339438734425 12107183 9 17834678193036236681 12236239 1 18342457053725147807 12251169 10 18412262800694265711 12403814 3 18408323277172445949 12553582 1 18044082463538430202 12670546 56 18271800241880603765 12788726 201 17560532715867115209 13167372 99 18266745684656117881 13167823 11 18412262848118448895 13533116 47 18041564637618200019 13583140 156 18262251026823116545 13675066 3 17748829601045433805 13760787 19 18343022228429424055 14386348 63 16298389049991545265 14739800 52 17774144821457280408 14790565 3 17899145090005275612 15196674 1 18410013264301887201 15342168 16 17823147876551987325 15442244 35 18337671897727782080 15527383 91 18186803543752041948 15669948 3 17917426579413007991 17492 89 18413390951423376463 1813 80 18043822978867803374 18186145 218 17458058274516739842 19050596 39 18411979173917866851 200 152 18340762728277466807 20157964 124 18335138662135508261 20511986 3 18270101492046999441 20645477 70 18187361017369278106 20715895 44 17981045211682320417 21033648 29 16950554481040257565 21065198 48 18411699915460830951 21267235 1 18337681818923024242 212847 35 18272652333417160057 2255824 54 18261115192604014358 23048698 100 18409732850245506369 23402539 116 17703780398058523589 23402655 69 18412826923194994460 23503953 91 18342448231857222650 23557571 272 16200161949852830585 23559900 14 17704067404504575896 23598288 3 18129941312322462359 300161 21 18272647969609048165 34934 24 18341333378653913373 3545911 37 18335708268734382849 4409770 3 15674377349118783255 474 4 18115590494745438604 5104073 3 18335699485330974131 573450 72 18130781270280383847 633830 44 18264778838346540340 67856867 119 18341604971185195792 8272917 22 18335706026819431238 9981440 41 17617370027617668104 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 359.81 10.91 2.04 0.94 6.08 0.13 -0.05 -2.49 1.58 -1.61 -0.17 0.34 0.13 -1.85 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 781.305 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 197.4 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 6 23 22 8 2 11 21 12 24 3 7 5 4 27 28 9 10 18 13 16 26 25 17 14 19 15 20 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 0.19 16 -0.15 17 -0.15 18 -0.15 19 0.18 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 8