54718632 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 8 8 7 6 6 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 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 7 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 22 22 8 34 9 5 9 10 7 8 9 6 12 8 13 11 23 24 18 25 26 16 17 14 27 15 28 15 29 30 19 31 20 32 22 33 21 35 21 36 37 38 39 1 1 2 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 2 1 2 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 28 29 30 31 32 33 34 35 36 37 38 39 0.1941 0.6982 -1.2598 0.5195 -2.0633 -1.5702 1.8946 -0.218 -0.0014 -1.783 2.9713 -3.3478 -2.3943 -4.1408 -3.6669 3.8231 3.1207 -2.8189 4.8244 4.1219 4.9738 -3.8771 1.9267 2.1252 -2.1441 -0.9732 -3.7753 -2.0535 -5.1284 -4.2823 3.7196 2.476 -2.6863 1.1184 5.4878 4.2399 5.7537 -4.053 -4.586 2.7327 -1.9775 -1.0054 0.3558 0.1703 1.4076 0.3086 1.4647 -0.9766 -2.2862 0.1235 0.1122 2.5448 1.2539 2.4689 -0.9787 1.0538 -2.7736 -1.1506 0.8821 -0.2201 -3.5101 -0.4968 1.2086 -2.1893 -3.024 -0.8044 3.5151 1.19 3.3605 -1.7121 1.9252 -2.5547 2.7084 -2.0087 1.6078 -0.3534 -3.7808 -3.8532 1.1104 0.645 -0.1297 0.9165 -0.279 0.1742 1.5313 0.7555 0.4734 -0.6031 0.5032 -0.8532 0.075 -0.9611 -0.4909 0.5757 -0.5251 0.3545 -0.3802 -1.481 -1.4085 -0.003 2.2778 2.112 -1.633 -0.6321 -1.2445 0.4297 -1.4082 -0.5654 1.3709 -0.5946 1.4119 1.4012 -0.3238 -2.2804 -2.1525 -1.0382 0.7425 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342F0A800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 62.5432 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.469 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10764073 3 14899810160718865379 11578080 2 17630880697750487625 12363563 72 16558750083909037824 12714826 92 18201162155892893226 12788726 201 18115304625780132667 13140716 1 18195507406889428177 14115302 16 18339075995720249504 14251757 5 18411421708922532109 14251764 30 17973457773464149259 14790565 3 18125445198723069561 15842332 3 17604691309971384122 16752209 62 18341320115704920842 16945 1 18339342137795543505 17492 89 18410015455416573782 19591789 44 18267019634485661099 19862831 5 18339642244150642216 20600515 1 18197469927533949584 20645476 183 18261951834800094357 20645477 70 16630517445531633204 20871999 31 18337111258414070486 22182313 1 18056746839812996392 22393880 68 18410867572922380726 22849339 104 18340499905837873175 22907989 373 18341060704059846357 22950370 63 18193567893789638787 2334 1 17761752354606846577 23366157 5 17469882182708306059 23526113 38 17631716270663338408 23557571 272 18268702991050923448 23559900 14 18272645737101682912 23566358 2 18123183769101797204 2748010 2 17907833430776275193 3759504 43 17968098577796078915 394222 165 17536026667409750529 4058900 60 17973722468646718421 44062 13 18341616997136030622 474 4 17604433994422816768 4921388 177 18341620299559270373 59554788 170 17979074108943983951 6049 1 18130219492399230745 7164475 11 18336547217760560574 7237137 82 18334862761271896223 9709674 26 18129365146126630944 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 436.03 9.29 3.34 1.21 7.18 1.45 0.05 1.28 3.95 -5.09 -0.22 0.9 -0.27 0.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 949.003 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 235 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2012.02.08 1 17 33 21 10 26 13 14 31 9 30 19 28 12 3 25 20 23 29 24 5 11 8 32 27 6 18 15 16 22 4 2 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.53 10 0.44 11 -0.14 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.29 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.3 27 0.15 28 0.15 29 0.15 3 -0.48 30 0.15 31 0.15 32 0.15 33 0.15 34 0.45 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.12 5 0.12 6 0.03 7 0.28 8 0.05 9 0.62 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 donor 1 2 acceptor 1 22 hydrophobe 6 11 16 17 19 20 21 rings 6 3 4 5 6 8 9 rings 6 5 6 12 13 14 15 rings 22 0 0 0 0 0 0 0 1 3