2998122 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 16 8 7 7 7 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 2 3 3 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 10 10 11 11 11 12 12 13 13 14 15 16 17 19 19 20 18 20 9 9 10 26 17 18 19 14 18 7 8 9 21 8 22 23 24 25 12 13 14 15 16 15 27 16 28 17 29 30 31 20 32 33 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 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 -5.6241 4.1394 3.3946 -4.3082 -2.8554 5.7564 6.2259 6.7112 4.3411 2.0052 -0.773 1.213 1.4082 -2.203 -0.1762 0.0191 -3.0803 -4.1117 -5.6206 -6.4618 6.1497 5.5558 6.9252 7.737 6.3545 3.7515 1.6651 1.9548 -0.7623 -0.4258 -2.9506 -5.8829 -7.5405 1.5427 1.6131 -0.5761 -0.5372 1.0634 -0.0606 -0.7853 0.6058 0.4259 -0.454 -0.2109 -1.5758 0.7895 -0.0853 -1.4542 0.911 -1.0931 0.7346 -0.922 0.0685 -0.3775 -0.9135 -1.6011 0.7238 1.4021 -1.5167 -2.5504 1.7015 -2.3463 1.889 -2.1051 -1.9102 0.0075 -0.5571 0.5925 0.1475 0.1636 -0.4001 0.346 -0.8661 -0.581 0.3768 0.1107 0.0372 -0.1336 0.3186 -0.0017 -0.1705 0.2817 0.3531 -0.2809 0.3028 -0.0395 1.3061 -1.7074 -0.728 -0.2534 -1.2227 -0.0072 -0.3 0.514 -0.3764 0.4501 0.7129 0.6486 -0.0142 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002DBF6A00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 56.208 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.699 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10638233 991 16226057703639406972 106641 1 14201408200175147245 10968037 39 18333732420891030639 11315181 36 18413393146562387337 11524674 6 16988562424659179071 11719270 70 18342732975800554190 12091667 2 18334013900321048619 12166972 35 18410014363977818432 12236239 1 17530682100163608106 12403259 415 18341602733190885800 13288520 33 18410856577632003061 13533116 47 16370996374711958944 1420 363 18342741818789283970 14251764 46 17846498131944680834 14933364 13 18408887338852217588 15048467 5 17748545935429511500 15183329 4 18202569449846943826 15716309 27 8358255942913473825 15778101 99 18341052913812279313 17093844 174 10159700188483725775 17834072 8 18343866623896158604 17834076 25 17385443224189332770 18681886 176 18339919410921513065 19489759 90 17676205771367023929 20281389 69 18040712558982610020 21150785 3 18114188557801834428 21236236 1 17845940628205528929 21267235 1 18412832394993684049 21709351 56 18409721898585336541 220451 1 16950279606985110755 221357 26 17989205928448075752 2215653 11 17917998270041419670 22224240 67 14201399413141571432 2297311 6 18408888429816329701 23035841 295 16056879135044386295 23402539 116 18342170089943802423 23536379 177 17821445742452497208 23559900 14 18341326777210012992 23622692 88 15574437630442902198 29717793 49 16845578612842206716 3004659 81 18335141961103057606 3014965 18 18270680862304140686 328311 84 18271814518515607910 335352 9 18341894108778805142 3545911 37 18410573985494407507 4073 2 17822297920073444754 42788 4 18410009944297468209 4325135 7 18040154019759823559 4340502 62 16443346460117427050 445580 37 18337399252961706901 4463277 17 18408886239335295532 5104073 3 18189337879779214443 542803 24 16877661262359758444 59755656 215 18411420583625503790 59755656 520 18040992964291418195 6438161 24 18337110048389256262 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 394.63 17.67 1.44 0.74 6.62 0.02 -0.05 2.7 -2.15 -0.51 -0.04 0.31 0.04 0.8 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 860.431 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 217.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 8 10 4 6 11 7 2 9 3 12 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.16 10 0.12 11 0.05 12 -0.15 13 -0.15 14 0.17 15 -0.15 16 -0.15 17 -0.3 18 0.24 19 -0.18 2 -0.57 20 -0.05 21 0.1 22 0.1 23 0.1 24 0.1 25 0.1 26 0.37 27 0.15 28 0.15 29 0.15 3 -0.55 30 0.15 31 0.15 32 0.15 33 0.15 4 0.33 5 -0.57 6 -0.1 7 -0.2 8 -0.2 9 0.63 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 6 1 2 acceptor 1 3 donor 3 4 5 18 cation 5 1 4 18 19 20 rings 5 4 5 14 17 18 rings 6 10 11 12 13 15 16 rings 20 0 0 0 0 0 0 0 1 2