58083361 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 35 8 8 8 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 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 10 11 12 12 13 14 14 14 15 15 16 16 16 17 17 17 10 11 14 8 16 15 17 6 7 18 19 8 20 21 9 10 22 23 11 24 12 13 13 25 26 15 27 28 29 30 31 32 33 34 35 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 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 2.6177 -2.6396 5.0051 -5.1542 2.1721 3.0112 0.9409 4.2886 -0.2773 0.9856 -1.4508 -0.1878 -1.4059 -3.6327 -4.5153 6.222 -5.9797 2.7692 1.8975 2.4213 3.2746 4.0458 4.9084 -0.325 -0.1729 -2.299 -3.1875 -4.2341 -3.9034 -5.2702 6.7271 6.8765 6.0236 -5.3827 -6.7683 -6.4466 2.8977 -0.0567 -1.7573 -1.2906 -0.045 -0.5931 0.655 -1.2628 -0.0174 1.9439 0.5989 2.5604 1.8879 0.2559 -0.9585 -2.3797 -2.4387 0.623 -0.8774 -1.3234 0.1808 -2.0928 -0.5376 -1.0236 3.5665 2.4139 0.5183 1.0916 -1.8087 -0.7425 -2.7415 -1.6611 -3.2327 -3.3084 -2.2587 -2.6444 0.1315 -0.3087 0.7658 -0.3452 -1.0294 0.1298 -0.5518 -0.3573 -0.6486 -0.0203 -0.2142 0.4143 0.3174 0.6671 0.8817 0.3758 -0.2081 -1.6621 -1.6914 0.7003 0.8579 -1.031 -0.8975 -1.0582 0.8257 0.6413 1.6348 0.2914 1.205 1.6457 1.2754 -0.1269 -0.2803 0.0828 0.5289 -1.1751 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0376482100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 48.8955 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.376 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11796584 16 17458617977960117579 12107183 9 18270131102353340017 12892183 10 16056330418528239655 13533116 47 18268710683421817899 13740256 8 18409169896197584074 13862211 1 18410293605450072935 13955234 65 18124598844814395761 14178342 30 17844261622098700217 15188451 53 17703784847676680535 15342168 16 9655581798949313395 193927 3 18261406507082015058 20028762 73 18273214218087583495 20645477 70 18335979891324895039 21637258 2 17894624830082958634 2297311 6 18127981806940135638 23402539 116 18339921515444944991 23402655 69 11241966014452314593 23559900 14 17749397021653660765 2838139 119 10735875032840005186 314194 84 18334586741125522250 316301 35 18191872429837877731 3286 77 18408325492520898749 3421961 26 18339923813326314320 465052 167 18341900717990136438 5104073 3 18058744614608652547 559249 180 18409166576836860179 59682541 35 18341885347404211432 59682541 52 13479122451091331850 6327066 14 9871458807929813842 76465 3 18409450279988727529 77188 2 18410574002443058108 7970288 3 18410290289799020146 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 338.19 12.59 3.24 0.87 4.08 0.81 0.01 -16.14 -1.95 -2.35 -0.48 -0.05 -0.08 -0.79 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 658.14 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 208.8 Conformer RMSD 7 2012.02.08 1 Diverse Conformer ID List 6 2012.02.08 1 31 42 22 11 36 41 8 28 55 24 48 16 47 29 14 56 10 32 20 44 34 45 25 19 7 26 37 23 27 54 49 21 33 39 13 2 53 58 52 30 35 38 9 4 40 15 46 51 18 57 6 17 12 43 50 5 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.11 10 0.11 11 0.08 12 -0.15 13 -0.15 14 0.28 15 0.28 16 0.28 17 0.28 2 -0.36 24 0.15 25 0.15 26 0.15 3 -0.56 4 -0.56 5 0.14 7 -0.14 8 0.28 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 6 7 9 10 11 12 13 rings 17 0 0 0 0 0 0 0 1 1