11723962 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 16 8 8 8 8 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 4 4 5 6 6 7 7 8 8 8 9 10 10 11 11 12 13 13 14 14 15 15 16 16 18 19 19 20 20 21 21 22 22 23 2 3 6 13 17 36 17 7 24 9 11 9 10 14 17 12 15 12 25 26 19 20 16 27 18 28 18 29 30 21 31 22 32 23 33 23 34 35 2 2 1 1 1 1 2 1 1 2 1 1 1 2 1 1 2 2 1 1 2 1 1 1 1 1 2 1 1 1 1 2 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 -2.5743 -3.7233 -2.515 0.7383 -0.3971 -1.1405 0.1157 2.0971 0.8658 2.5741 0.5849 1.8059 -2.4466 2.8653 3.8054 4.0863 0.3328 4.5555 -2.9944 -1.8003 -2.8924 -1.6985 -2.2446 -1.2253 0.0271 2.1552 2.5373 4.1916 4.671 5.5061 -3.4944 -1.3705 -3.315 -1.1935 -2.1643 0.3797 1.5275 1.6344 2.3278 0.1137 -1.4041 1.7481 1.3832 -0.0264 0.3209 0.7143 2.1116 1.7805 -0.1736 -1.0926 0.367 -1.4236 -0.4168 -0.6952 -1.1429 -0.4988 -2.4837 -1.8395 -2.8319 1.5837 2.9551 2.3661 -1.6888 0.9225 -2.2506 -0.9536 -0.893 0.2574 -3.2567 -2.1108 -3.8759 -0.3835 0.0064 0.8861 -1.2016 3.1862 1.9315 0.9326 0.3523 0.278 0.8574 -0.8296 -0.7369 -1.325 -0.4656 0.7734 -1.409 0.1854 2.004 -0.9037 0.3548 -1.6442 -0.0161 -2.0154 -1.2013 1.9438 -1.1337 -2.1728 1.6215 -2.2611 0.5779 -1.361 1.2853 -2.2932 0.6191 -2.9379 -1.4896 3.9521 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00B2E4BA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 67.6176 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.774 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18261107444287905066 10498660 4 15069169220898466423 11578080 2 17774439511336158776 121448 382 16660921205165554082 12202030 40 17274247500027123455 12553582 1 18198338657377787719 12596599 1 18187356653582213822 12633257 1 15697161901489319807 12714826 92 17917999407363922502 14251751 93 18187082802288348773 15209289 33 17749117689791719377 15664445 248 17120837204259778767 16752209 62 18267560495643552661 16945 1 18059292037649052352 17357779 13 16158787585050639235 18186145 218 16805323284435637602 19784866 135 18200599210703976463 20291156 8 18340207504585251814 20600515 1 17203337688812914704 20645476 183 18116423753061014997 21452121 199 17914600898642779628 21634736 98 18261394502606075612 21731516 1 18128529573282169935 22112679 90 17970323984845767920 23402539 116 17894909573856458758 23419403 2 14443914277574362579 23559900 14 17846495895158172182 23728640 28 18201440246793986463 238 59 16009568274666404078 34934 24 17969778575591887820 484985 159 16987183568295290934 5262128 65 18189608522046745702 568465 68 16558752338275972300 5845 1 11778177434619743797 633830 44 16878230757985874244 90525 40 18192144902446714509 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 448.72 6.74 2.69 2.07 3.99 0.28 -1.03 2.15 1.79 -2.31 0.76 0.15 0.23 -0.91 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 978.586 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 243.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 11 5 21 19 16 22 20 8 15 10 3 2 18 9 4 6 17 7 14 13 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 1.45 11 -0.15 12 -0.15 13 -0.01 14 -0.15 15 -0.15 16 -0.15 17 0.63 18 -0.15 19 -0.15 2 -0.65 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.42 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.65 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.5 4 -0.65 5 -0.57 6 -0.76 7 0.2 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 3 4 5 17 anion 6 13 19 20 21 22 23 rings 6 7 8 9 10 11 12 rings 6 8 10 14 15 16 18 rings 23 0 0 0 0 0 0 0 1 2