1733268 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 44 45 17 17 16 16 8 8 7 7 7 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 2 3 3 4 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 17 17 18 20 21 21 22 22 23 24 25 25 26 26 27 23 24 19 20 19 16 18 13 14 15 9 11 12 16 39 17 18 19 13 28 29 14 30 31 32 33 34 35 36 37 38 17 40 41 20 21 22 42 23 24 25 26 27 43 27 44 45 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 2 1 1 1 1 20 3 18 21 22 42 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 44 45 -3.5336 -5.3901 -2.1211 0.3803 1.9074 -0.7927 7.3208 4.5588 3.5422 -0.024 5.57 5.1625 6.7134 6.3061 8.4093 2.2504 1.2892 -0.9597 -0.4679 -2.2223 -3.2854 -4.5662 -4.7525 -5.5708 -5.9638 -6.782 -6.9785 5.9731 5.1147 4.4062 5.5382 6.3369 7.4673 6.7588 5.9037 8.8891 9.1857 8.0632 3.7769 1.2696 1.6348 -3.2554 -6.1341 -7.5837 -7.9216 -2.9601 2.1912 0.5914 1.599 -0.5681 0.8684 -0.7466 0.0379 0.9729 1.2804 0.4285 -0.1167 -0.5914 -1.1363 -1.7215 0.5724 1.7413 0.8772 1.1988 0.4501 0.0174 -0.4202 -1.7592 0.512 -2.1731 0.0983 -1.2442 1.4263 0.4789 -0.469 0.8454 -1.5536 -0.2369 -1.1846 -2.1335 -1.8003 -1.4032 -2.7185 1.9337 2.1819 2.512 -0.038 -3.2152 0.8084 -1.5663 -0.3407 -0.5521 1.4006 2.7338 -0.6728 -2.1659 0.1829 -0.1186 -0.0772 0.0201 -1.1057 1.2085 -1.1449 1.1699 0.1448 -0.3701 -0.3231 -0.9534 1.3505 -0.3057 -0.9853 -0.3997 -0.0808 -0.1737 0.4736 0.3808 0.7043 -0.8826 -2.1027 1.9211 1.5842 -1.5183 -1.8583 2.1677 0.945 1.1266 -0.5596 -0.1509 0.1546 -1.3267 0.3713 -2.0715 0.7322 0.5677 1.1361 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 001A729400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 56.9838 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.597 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 16702297962902989008 10299344 5 18040156210309188942 10670039 82 13912593940378341230 10674148 151 17894909624784598257 11297750 10 14258864202777813444 11456790 92 17631749265804996955 11524674 6 17846778529233403807 11646440 116 17131836473338365016 117089 54 17244719097837155211 11991303 11 13118292493945456976 12166972 35 18334017228546741476 13257819 101 8646503894245376339 13540713 5 14997941586267055269 13668630 136 18334858286786554454 13782708 43 18269832176576280423 13885169 127 18335701607066260932 13911987 19 13840258204769961649 14251752 14 18335137579339525949 14420673 8 18408887369334103291 14767858 380 15574709196866549768 14856354 85 18260550035248464591 15021287 119 17676496046953783765 15119646 104 17894910685884107170 15183329 4 15502371223379795200 15198563 99 15140949626263284287 15348495 7 17559950085782302971 15352257 5 18334294262543001110 15419008 91 18268409322705186080 15961568 22 9079126565647905419 17980427 23 13110960963881806369 19841028 212 18189331261583673770 20691028 202 11167353143229830858 21150785 3 13695588849679681922 21792934 111 16702302334504905361 22224240 67 14045741517104893332 23035841 295 18410013242916935999 23198884 109 17313106362935765737 23516275 137 17970362420292543907 23522609 53 17678483924837255716 23559900 14 18270112565000384857 23569943 247 17168974591442457649 23576562 1 13913180092563201207 2838139 119 9007059041429051131 3004659 81 18334015021033245300 3383291 50 17632579370581180807 397830 11 17845079847912702994 4107672 100 18041274370933410557 465052 167 18411700994056596932 5104073 3 16127520656758117587 5265222 85 18266468778790711735 559249 180 18408602561488683535 59755656 520 16370729218982373449 6009941 240 18270962341380626529 999808 66 17604159211469689419 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 535.42 22.14 2.22 1.59 26.54 0.89 -0.52 12.54 -1 -2.46 -0.37 0.64 -0.73 0.47 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1089.231 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 314.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 16 12 6 11 5 10 18 14 13 19 9 17 4 8 3 2 15 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.18 10 -0.42 11 0.27 12 0.27 13 0.27 14 0.27 15 0.27 16 0.57 17 0.36 18 0.62 19 0.58 2 -0.18 20 0.12 21 -0.18 22 0.03 23 0.18 24 0.18 25 -0.15 26 -0.15 27 -0.15 3 -0.24 39 0.37 4 -0.38 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.57 6 -0.57 7 -0.81 8 -0.55 9 -0.42 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 9 donor 5 3 10 18 19 20 rings 6 22 23 24 25 26 27 rings 6 7 8 11 12 13 14 rings 27 0 0 0 1 1 0 0 1 2