7838 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 3 4 5 6 4 5 9 10 11 12 13 7 14 15 8 16 17 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 3 1 4 5 9 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 -2.6847 0.4573 -1.9268 -3.3079 -0.7392 1.6099 2.8254 3.7661 -1.7536 -4.0983 -3.4508 -0.7829 -0.7543 1.5993 1.6072 2.9459 4.6287 3.6947 -0.9774 0.1292 0.0222 0.2984 0.5116 0.563 0.13 -0.6769 -0.0597 0.3583 0.925 1.605 0.0959 0.1451 1.6566 0.5022 -0.9534 -1.0738 -0.2151 0.3149 0.4509 -0.0185 -0.3503 -0.3932 0.3573 -0.1459 1.5146 0.7183 -0.8892 -0.4135 -1.3648 -1.4068 -0.4671 1.3712 0.4506 -1.1525 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001E9E00000003 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 11.4255 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11062470 55 18410293609707577728 12932764 1 14273731906033726297 14325111 11 18412262860934525648 177051 138 18202283619256625262 21293036 1 14273462478608897628 22485316 2 18410569578921317274 23402539 116 17775278340846984845 3248919 1 16916797300439522709 5460574 1 8862947173220119944 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 152.9 6.68 0.84 0.69 1.64 0.07 -0.01 1.28 0.06 -0.03 0.06 0.04 -0.02 -0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 283.01 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 97.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 3 24 20 28 27 2 23 16 25 4 19 21 1 30 6 26 9 5 29 17 8 22 18 14 7 13 10 12 15 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.3 10 0.1 11 0.1 16 0.15 17 0.15 18 0.15 2 -0.56 3 -0.05 4 -0.05 5 0.38 6 0.42 7 -0.29 8 -0.3 9 0.1 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 1 acceptor 1 2 acceptor 1 8 hydrophobe 8 1 0 1 0 0 0 0 1 1