1602677 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 7 7 7 7 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 2 2 3 4 5 5 5 6 6 7 8 8 9 9 10 11 11 12 12 13 13 13 15 15 15 16 16 18 18 19 19 21 21 22 22 23 7 14 14 33 34 17 20 6 7 9 8 11 10 10 13 12 15 17 16 24 14 20 25 26 27 28 29 30 18 19 21 31 22 32 23 35 23 36 37 1 2 1 1 1 3 3 1 2 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 6 5 8 11 16 24 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 -2.5376 -2.2858 -5.168 1.1738 -0.5445 -0.3493 -1.9252 -1.6764 0.2911 -2.6163 0.8184 -0.301 -1.8835 -1.6951 1.7763 2.1525 -4.0173 2.7791 2.7594 0.5155 4.0437 4.0239 4.6661 0.8442 -1.4322 -2.9443 -1.4318 2.2248 2.1026 2.1008 2.3074 2.273 -2.0948 -2.0965 4.5441 4.5093 5.6506 -1.3089 -3.6614 1.5089 -4.41 0.08 1.5279 -0.1142 2.1507 -1.0177 1.1823 2.1834 -2.2799 3.6283 -2.3708 -0.8775 1.5621 1.3615 1.2966 1.2534 -3.4593 0.7079 0.6647 0.3919 3.2707 4.0801 3.8977 4.0811 -1.8863 -0.7269 -0.679 1.5442 1.4688 -4.1991 -4.2012 0.4965 0.4201 -0.0665 0.002 0.0057 0.0003 0.0043 -0.0005 -0.0018 0.0002 -0.002 0.0005 -0.001 -0.0025 0.0024 -0.0028 0.0035 -0.0001 -0.0021 -0.0002 1.2057 -1.2097 0.0035 1.2059 -1.2096 -0.0017 -0.002 -0.8923 -0.0027 0.8861 0.0271 -1.0149 1.0057 2.1535 -2.1581 0.8466 -0.8342 2.1463 -2.1498 -0.0016 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0018747500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 151.8121 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.619 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18198600299271614544 10411042 1 17762056944692037730 10693767 8 17699271480956680351 10967382 1 18338517413336838661 1100329 8 18339363075613859985 11582403 64 16838762671521502760 116883 192 17908425006164439478 11963148 33 18333728040347078059 12236239 1 17748828523251703204 12553582 1 17690283037670366102 12592029 89 18337395933088727977 12788726 201 17902235846975181674 13140716 1 18268428104327756497 13583140 156 14332032401958342382 138480 1 17474106497175062755 14790565 3 18338812142979419961 15042514 8 18336829792095781867 16752209 62 18265892638924321002 16945 1 18266740362246736069 19591789 44 18194969547501673980 20028762 73 18056764449991845423 20510252 161 18198908200200681056 20642791 178 17615423462924253060 20739085 24 17904508228399367081 20775438 99 16257814064793325023 20905425 154 17910397186701755148 21524375 3 18272091556505881988 21781051 124 18115894973703948555 22182313 1 18267325204287021951 22956985 138 17753886108777021067 23184049 29 17978224190745399152 2334 1 18266459991266576519 23366157 5 17754747026117071266 23559900 14 17689985740250349905 2748010 2 18339654411592447399 3084891 72 18411699897980235876 3091708 16 9270933057455688217 335352 9 18410573976888947868 350125 39 18121784915448878037 352729 6 18337398222301073605 43471831 8 18338234834664608128 465052 167 17603878801217840321 5265222 85 18338248124263859804 58807428 26 18410849949759137010 59755656 215 18266458711493293501 7364860 26 18124311601733055122 81228 2 17981324804671311218 9709674 26 18272653501938310900 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 453.41 7.18 4.56 0.87 0.96 4.79 0 -4.08 -0.01 -2.34 -0.02 0.91 -0.26 0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1016.495 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 234.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.62 10 0.04 11 -0.18 12 0.07 13 0.14 14 0.41 15 0.14 16 0.03 17 0.49 18 -0.15 19 -0.15 2 -0.9 20 0.48 21 -0.15 22 -0.15 23 -0.15 24 0.15 3 -0.56 31 0.15 32 0.15 33 0.4 34 0.4 35 0.15 36 0.15 37 0.15 4 -0.56 5 0.03 6 -0.03 7 0.34 8 -0.14 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 donor 1 3 acceptor 1 4 acceptor 3 1 2 14 cation 5 5 6 7 8 10 rings 6 1 5 7 9 12 14 rings 6 16 18 19 21 22 23 rings 23 0 0 0 1 1 0 0 1 2