3052777 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 17 17 8 8 7 7 7 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 2 3 3 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 14 14 15 15 16 16 17 17 19 19 19 20 21 21 23 23 24 24 25 18 20 13 19 22 8 9 13 11 12 13 22 11 26 27 10 14 12 15 28 29 16 17 30 18 31 20 21 18 32 22 33 34 23 24 35 25 36 25 37 38 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 2 1 1 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 -1.7562 -0.6136 3.6849 4.6994 1.5932 -1.027 2.8823 1.3946 0.7796 -0.6288 0.0551 -1.3327 2.6776 1.3643 -1.4101 -2.4387 0.5865 -0.7995 4.7236 -2.2034 -3.7316 4.1309 -3.2685 -4.7967 -4.5653 2.1834 1.5197 0.0274 -0.084 2.447 -2.4934 1.0814 4.9 5.6247 -3.9302 -3.1052 -5.8067 -5.3948 -4.4719 2.4327 0.9017 1.1771 -0.0174 0.7077 0.4471 0.444 -1.0568 -1.0085 0.0985 0.1773 0.422 -2.1885 -2.0654 0.8005 -3.235 -3.1755 1.3103 1.8226 0.3284 0.9837 2.3767 0.8825 1.9066 0.0121 1.5349 0.5149 -0.9829 -2.2797 -2.0402 -4.0933 2.3828 0.723 -0.4599 3.1753 0.5186 2.3384 1.2314 0.978 -0.9809 2.3126 -0.8905 -2.1454 1.0748 -2.276 -0.3938 -0.4421 -2.9096 -1.0077 -0.1993 0.2103 0.052 -0.2259 0.7124 0.6281 -0.092 0.6896 -0.4369 1.2466 1.3996 0.2732 1.1914 -2.9053 -2.3037 -3.9234 -3.0327 0.2758 -0.0122 1.1597 -0.1958 -0.2798 -1.1583 2.1187 0.109 1.7436 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002E94E900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 91.1444 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.537 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10064457 181 18335998470931755634 10165383 225 18189916239880114606 1100329 8 18194687188442156465 11578080 2 17124572047100098614 11725454 13 17704067404435997184 12422481 6 17604418592321927250 12549972 3 18130518495966092890 12633257 1 18261382391120320436 12788726 201 17613180849655607246 13140716 1 17760098706283236187 13583140 156 17703512207458026222 13965767 371 17969217833035086497 13994607 96 17985541393447171716 14341114 328 18272932687586663425 14468879 13 17489305334469358164 14787075 74 18270674385450727613 15295992 7 18060412547846348176 15338160 23 18049724315403672968 15475509 84 17102305979403961883 20642791 105 17970339537392500707 20739085 24 17897458189399682863 21033648 29 18262230019684871708 21756936 100 18201708596672400384 22149856 69 17974042508562165929 23419403 2 17255928673993290423 23557571 272 18198640997210566342 23559900 14 18341623629023835076 244849 19 17916609608104028702 2748010 2 17316187039339056406 2838139 119 17274812545988519040 298252 57 17060613391292971660 392239 28 18341899644928424467 427121 178 18339939120589568767 4340502 62 18410294688371960665 469060 322 16589967546856709448 474 4 18411142419852443293 58807428 26 18186796967888541434 59755656 520 18410292506375730046 7064713 232 18261111885009587573 7097593 13 17258226164270222995 9981440 41 17845922018296669458 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 491.55 7.86 3.92 2.02 2.32 5.58 1.05 -7.03 -3.73 -2.19 -2.47 0.95 -0.69 -0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1070.838 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 268.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 26 39 27 31 29 38 8 33 43 2 23 3 24 7 41 28 40 35 42 4 21 30 22 5 32 6 25 34 9 10 19 20 11 36 12 37 45 15 14 44 13 16 18 17 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.18 10 0.09 11 0.25 12 0.28 13 0.65 14 -0.15 15 -0.15 16 0.09 17 -0.15 18 0.18 19 0.34 2 -0.18 20 0.18 21 -0.15 22 0.72 23 -0.15 24 -0.15 25 -0.15 3 -0.43 30 0.15 31 0.15 32 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.57 5 -0.52 6 -0.7 7 -0.66 8 0.37 9 0.1 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 4 acceptor 1 6 acceptor 1 7 donor 5 3 7 13 19 22 rings 6 16 20 21 23 24 25 rings 6 9 10 14 15 17 18 rings 7 5 6 8 9 10 11 12 rings 25 0 0 0 0 0 0 0 1 1