67206316 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 16 8 8 7 7 6 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 2 3 4 4 4 5 5 6 6 7 8 8 8 9 10 10 10 10 12 12 13 14 14 15 15 17 18 18 19 19 20 20 21 21 22 22 23 24 24 25 17 25 11 16 6 16 31 7 14 7 12 9 9 11 13 26 11 15 27 28 13 29 30 16 17 18 19 20 21 32 22 33 24 34 23 35 23 36 37 25 38 39 1 1 2 2 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 2 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 -4.622 2.6088 -4.9051 -2.6267 -2.3809 -1.3542 -1.2486 1.1669 0.0245 3.7438 2.4855 -0.2177 1.0455 -3.5668 5.0429 -3.775 -4.7438 5.6493 5.6375 -5.9931 6.8504 6.8385 7.4449 -6.8616 -6.2432 0.1075 3.7212 3.7175 -0.3054 1.9046 -2.7019 5.1946 5.1738 -6.2849 7.3222 7.3012 8.3799 -7.8864 -6.6656 2.4101 1.2729 -2.0196 -2.324 0.4675 -1.7484 -0.3579 -0.5826 0.2206 -0.8551 0.0306 -2.5596 -1.9714 -0.0609 -0.0876 -1.5648 0.8362 0.2758 0.2585 0.5925 0.9851 0.9679 1.3311 1.7129 2.7701 1.3052 -1.4956 -1.5051 -3.6425 -2.6344 -3.3363 0.0139 -0.0167 -0.3296 1.2685 1.238 1.8837 1.7438 3.7369 0.621 -0.0539 0.1977 0.066 -0.0066 0.0306 0.008 -0.0116 -0.0132 -0.035 -0.0345 0.0315 0.01 0.0096 -0.0236 0.0914 -0.0422 -1.2261 1.1897 -0.5692 -1.2154 1.2005 -0.002 -0.4266 0.2039 -0.0328 -0.9252 0.8482 0.0507 0.0103 0.1034 -2.1778 2.1332 -1.0544 -2.1517 2.1452 0.0065 -0.773 0.4385 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04017CAC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 66.6435 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.629 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18186806863920108673 10076449 9 17988643034983168275 10411042 1 17834395997350058227 10554248 39 18264754472469893702 10835480 77 18201719566008370248 10906281 52 17894642474040667110 11315181 36 17968094270117947551 11475781 23 18272656731964525868 12236239 1 17895191130247871498 12390115 104 18342468023230085483 12403259 415 18202279251158737098 12616971 3 16443351987429100414 12838862 33 18335967698113936013 13073987 5 18335421270330035722 14251764 18 17967813868313205751 14294032 229 18114466639633932988 14765038 42 17844261631591228889 14931854 50 17916862409937249041 15183329 4 18410858754632367608 15461852 350 17846493777053597613 155225 5 18269275651799859161 1577012 14 18040435512496690918 15778101 99 18410296900011248551 16989713 51 17630882914149369407 17780758 139 12324239447926401607 17980427 23 17894635876359088535 18608769 82 18412266169067204851 19427546 20 18411134779918111175 20281389 69 18187643570340614564 20554085 129 17988627585432229154 20621476 66 18408608049797660724 21033648 144 18262230024744191135 21033648 29 17988346170595161896 21130935 74 18333728022961402754 21150785 3 16487249976167064997 21279426 13 18271815575183103398 21298829 104 18411139104116715140 21424621 283 18409167684052030626 21623969 137 13912319067188396584 23035841 295 9079112271943580749 23081809 10 18114177558169283426 23522609 53 17604165804086226916 23559900 14 18201995577243446248 23569914 152 16336688115395064924 249057 25 17241335805519951127 3411729 13 18261954042440366634 350125 39 18335419075680641268 4073 2 18187370934422742074 44249763 50 17631714063403276540 445580 37 18341339941274205964 465052 167 10881406422262675418 5104073 3 18187646868997058339 5385378 56 18261952938754876498 5470011 282 13758063121528642697 5758199 1 18340771451461851849 59682541 35 18334587841565305545 59682541 52 16988567853966793622 59755656 215 18272654511165798692 6327066 14 18337105658446844197 6328613 192 18334299803135248284 636775 72 18342452651558750120 7226269 152 18202005425550604585 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 496.64 21.03 2.58 0.89 13.62 0.43 0.01 -15.59 0.89 -4.04 -0.23 1.27 -0.24 -0.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1088.366 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 268.4 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 66 50 41 36 16 10 52 45 61 5 57 40 37 64 39 49 54 42 28 11 56 18 13 24 14 7 58 32 3 8 29 25 55 30 63 17 26 34 60 48 19 2 31 23 44 38 46 20 21 15 47 6 59 22 53 4 65 9 51 27 12 43 35 33 62 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 37 1 -0.08 10 0.2 11 0.42 12 -0.15 13 -0.15 14 0.53 15 -0.14 16 0.63 17 -0.05 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.11 26 0.15 29 0.15 3 -0.57 30 0.15 31 0.37 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.55 5 -0.63 6 0.12 7 0.18 8 0.09 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 8 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 5 1 17 20 24 25 rings 6 15 18 19 21 22 23 rings 6 4 5 6 7 14 16 rings 6 6 7 8 9 12 13 rings 25 0 0 0 0 0 0 0 1 9