713576 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 40 41 42 43 16 8 8 8 8 8 7 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 1 1 2 2 3 3 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 13 14 14 14 15 15 18 19 19 19 20 21 21 21 22 22 23 23 24 11 16 8 12 17 19 17 18 20 24 16 18 35 9 13 14 10 25 26 11 15 12 27 28 29 30 31 32 33 34 16 17 20 21 36 37 22 38 39 40 23 41 24 42 43 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 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 40 41 42 43 -0.5949 -4.5362 0.6364 -1.2314 2.1443 4.0643 1.4587 -4.6673 -3.4809 -2.1879 -2.171 -3.3867 -4.7912 -5.9722 -0.8707 0.092 -0.5424 2.4033 1.0718 3.8353 2.3803 4.9292 5.9977 5.4194 -3.6081 -3.4556 -3.5469 -3.3104 -3.8689 -5.5784 -5.0282 -5.9519 -6.1512 -6.8285 1.8389 0.3131 1.2116 2.741 3.1434 2.2602 4.9968 7.0568 5.8123 2.0369 1.5102 -2.2237 -2.7328 2.6425 -0.2465 0.4015 0.1766 -0.7009 0.0364 1.4071 2.2604 0.2027 -0.3842 -0.5053 0.4742 -1.9007 1.4504 -3.5852 1.0541 -3.7286 1.8121 0.8906 -0.3479 -0.9507 -1.6426 2.6101 3.1374 0.5381 0.8984 -0.7905 -0.3654 -1.414 0.2302 -0.5368 -4.2352 -3.8611 -4.7602 -3.0719 -3.4321 2.8822 1.1024 -1.3468 0.0489 -0.3816 0.2433 -1.0021 0.1639 -0.1656 -0.0919 0.158 -0.3181 -0.1967 -0.0532 0.0496 1.69 -0.424 -0.2323 -0.1086 -0.3822 0.039 0.1644 -0.0062 0.9122 0.0894 -0.0214 -0.1749 -1.3799 0.2421 1.0747 -0.6011 2.1749 2.0017 2.0864 -1.5199 -0.0978 -0.1225 -0.1926 0.6136 -0.8864 0.8755 0.4819 1.9593 0.2211 0.0072 -0.2965 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000AE36800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 55.5862 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.733 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18193837042821645773 10493431 412 18410291445550378254 10906281 52 18058470844592903732 1100329 8 18268148840958184880 11036077 3 18409171025879731318 11578080 2 17024859356554575239 11963148 33 18261667190671484563 12107183 9 17690843354508252656 12236239 1 17894910741539495836 12592029 89 18409168783811721298 12644460 14 18335984164343101523 12838862 33 18338496622075742728 13140716 1 18122916584150829721 13533116 47 17704358745485317340 138480 1 17833547899768668386 13862211 1 18411697694635730277 14022349 108 18339365145618934379 14028597 1 17846230916359679219 14784336 7 18059565962321053409 14790565 3 18410579495895860844 14866123 147 18339077219575484482 15042514 8 18194404613817057631 15099037 51 18341613741323726220 15196674 1 18411418376012209548 15927050 60 18411136961339965406 17859628 97 18408884057771601106 19591789 44 18339359798452988611 20028762 73 18200591531160195959 21033648 29 18340753910183120504 21236236 1 18270682107712735655 21267235 1 18411144657514528245 21279426 13 18268713805525529612 21360443 120 18187368706358010402 21478907 32 17765148767263078063 23366157 5 17970352511881572746 23402539 116 18201433713937908245 23419403 2 17535736408792578271 23558518 356 17907573984312156054 23559900 14 17905318533861139243 25147074 1 18058158437546200013 3004659 81 18408043992839845124 3178227 256 18338529637420658993 3298306 158 18408321056051569518 335352 9 18340768233908894228 338550 245 18335143115815972102 350125 39 18411138064824222349 3680242 22 18336824200576240778 38695281 34 18273496758147137487 404807 14 15045031384720186830 474229 33 18410857685353783333 5104073 3 18191599553796618113 5265222 85 18264220278255948676 59755656 215 18335701620003585727 6138700 20 18339083675506968182 7226269 152 17917997187108839704 9709674 26 18197782318212114342 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 463.43 12.35 3.56 0.83 3 3.61 -0.2 -4.52 -0.58 2.22 -0.36 -0.65 0.21 -0.49 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 984.003 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 262 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 37 10 36 43 24 9 31 22 16 21 32 19 45 40 33 5 15 29 17 39 20 42 11 13 34 25 27 46 12 8 35 44 6 28 4 30 38 18 3 14 23 41 7 2 26 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 25 1 -0.08 10 -0.18 11 -0.14 12 0.46 15 -0.09 16 0.1 17 0.81 18 0.71 19 0.28 2 -0.56 20 0.05 22 -0.15 23 -0.15 24 -0.01 3 -0.43 35 0.37 4 -0.57 41 0.15 42 0.15 43 0.15 5 -0.57 6 -0.28 7 -0.49 8 0.28 9 0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 3 8 13 14 hydrophobe 5 1 10 11 15 16 rings 5 6 20 22 23 24 rings 6 2 8 9 10 11 12 rings 24 0 0 0 0 0 0 0 1 4