20333607 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 8 8 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 1 1 1 1 1 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 14 15 16 16 17 12 40 15 41 4 5 7 8 6 18 19 9 20 21 10 11 22 12 13 23 24 25 14 26 27 28 29 30 31 32 33 16 15 34 35 36 37 17 17 38 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 3 4 5 7 8 3 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 -0.0093 -3.2502 0.9127 2.197 0.8242 2.7884 -0.4181 1.1277 -0.3237 1.7329 4.0682 -0.8013 -1.2409 -0.3231 -2.4469 -2.0074 -2.8301 2.9999 2.0565 1.7646 0.7825 3.0474 0.3361 1.1941 2.0649 -1.2919 -0.2365 0.9236 2.1786 1.3122 4.8434 4.459 3.8927 -0.9917 -0.4532 0.6157 -1.1434 -2.3182 -3.7683 -0.4364 -2.8337 0.3288 -1.664 0.6368 0.0036 2.1463 -1.2869 -0.0462 0.648 2.9664 -2.4 -1.7829 -0.1589 -0.5517 4.3905 -1.1701 -0.7773 -1.2827 0.7531 -0.1659 2.6414 2.2353 -1.0996 1.1682 -0.3562 1.1612 2.5111 3.0228 -2.2315 -3.3623 -2.5133 -1.0104 -2.6726 -2.0361 -0.4933 4.3983 4.9005 4.9639 -0.8721 -1.7635 0.1599 -1.5018 2.349 -1.641 -0.367 0.2824 0.0586 -0.341 0.017 -1.9081 -0.5449 -0.2914 0.3268 1.3534 -0.9894 -0.0053 -0.6595 1.6835 0.677 0.2242 1.3544 -0.2246 1.15 -1.3892 -2.4563 -2.3389 -2.1585 -0.314 -1.6337 -1.0025 -0.5691 0.7132 0.2916 -0.178 1.3779 -2.0423 1.0816 -0.244 -0.4488 2.7205 0.9401 3.2062 -2.5047 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0136442700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 52.2415 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.997 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11578080 2 17702358741712788728 11725454 13 16454549598724897141 12326174 3 17981631538445804116 12423570 1 12701057187479563776 12532896 13 17470166955866472060 12553582 1 18338529589896729286 12788726 201 18119521042460778160 13134695 92 18335696203944278509 14817 1 15984283836633432785 15906896 17 17902801760092079128 16945 1 18121786298470292053 1813 80 18200050494076982838 19765921 60 17122289632981242617 20361792 2 18340217348629305398 20511035 2 17182530315956888214 20524608 308 17906455424699529372 20602899 9 16979269081581660150 20671657 53 18341607157054563191 20711985 344 18118672232448164778 21041028 32 18262253135203581041 21524375 3 17048810404589295597 22112679 90 18056227771761938612 23419403 2 13566285208353158129 23526113 38 17677324042963581901 23598291 2 17986133974279234621 23728640 28 17542782010921727202 298252 57 13695582230892602602 6138700 20 15527993851264426614 6992083 37 18200607916591759433 81228 2 18116430328402984324 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 338.11 4.46 3.65 1.63 3.15 5.26 0.24 -4.33 -0.16 -1.37 -0.4 -0.77 -0.36 -0.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 680.369 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 199.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 12 21 18 11 9 10 20 8 15 16 13 17 7 3 6 5 4 19 2 14 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.53 12 0.08 13 -0.15 15 0.08 16 -0.15 17 -0.15 2 -0.53 3 0.14 34 0.15 38 0.15 39 0.15 40 0.45 41 0.45 7 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 donor 1 14 hydrophobe 1 2 donor 1 8 hydrophobe 3 6 10 11 hydrophobe 5 3 4 5 6 9 hydrophobe 6 7 12 13 15 16 17 rings 17 1 0 1 0 0 0 0 1 7