75372 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 35 35 14 14 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 3 4 4 4 4 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 6 7 5 6 8 9 5 7 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 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 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 -1.8287 2.7984 -1.6438 1.464 0.0138 -2.2564 2.9031 -2.127 -2.5169 1.6382 1.5553 -3.3424 -1.7856 3.866 2.8967 -1.7006 -1.763 -3.215 -2.2354 -3.6026 -2.2462 2.609 1.5606 0.8549 2.5309 0.7848 1.4084 2.4683 1.9237 -0.3574 -0.5208 -0.2094 0.5773 0.0072 -2.1686 0.2826 -2.369 0.3662 0.5166 0.2416 -0.1708 -0.479 -2.5768 -2.762 -2.2702 1.3187 0.2372 -0.3243 -2.5851 -2.9346 -2.7139 0.2026 -0.0102 1.443 -0.9593 1.1448 0.346 -0.2512 0.5249 -1.1454 0.8106 0.1358 1.8875 -0.5844 -1.9093 -1.2536 -2.0726 0.3252 1.7894 -0.7849 0.9796 0.0851 2.0953 1.761 2.7566 -1.04 0.3487 -1.2652 -2.3767 -2.5883 -1.7889 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001266C00000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 -1.0758 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.149 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12932764 1 18335708234364095194 13380536 127 17096104539958139605 13839132 238 18191288417042654564 14614273 12 18340761641355471571 15775835 57 18338239365918103786 15852999 172 18267281206130520751 16945 1 18408889511947348982 17834072 14 18044634624353993255 18380122 1 18339360884826649946 20082192 1 18187941567977287663 20511035 2 17752770121606632855 20653085 51 17982157934254341693 21041028 32 15889684815723710969 21524375 3 17463959173562122253 21947302 44 18127390281577744268 22802520 49 18193277386311510053 23402539 116 18190715644836455879 23526113 38 17691967059691899630 23557571 272 18262235624648087561 23598294 1 16155428297828223177 25610 171 17822013103300797929 3248919 1 17632574950642536386 81228 2 18113907048286108537 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 268.82 4.79 2.58 1.72 0.99 0.16 -0.02 1.06 1.19 -0.2 -0.4 -0.15 0.56 1.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 435.033 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 189.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 24 8 25 29 26 38 4 32 27 35 3 5 22 9 37 33 40 30 23 6 34 7 36 28 12 14 31 41 20 10 39 19 15 18 1 16 21 17 11 13 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 11 1 -0.23 10 -0.08 11 -0.08 2 -0.23 3 0.54 4 0.54 5 -0.59 6 0.15 7 0.15 8 -0.08 9 -0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 2 1 1 hydrophobe 1 2 hydrophobe 11 0 0 0 0 0 0 0 1 1