46882987 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 46 47 48 49 50 51 52 53 17 9 9 9 8 8 8 7 7 6 6 6 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 1 1 1 1 1 1 1 2 3 4 5 6 6 7 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 19 19 21 21 23 23 25 26 26 27 27 28 28 29 29 30 30 31 22 22 22 20 24 49 24 12 16 20 20 26 48 11 12 13 15 14 32 33 34 35 17 36 37 16 38 39 18 19 40 41 24 42 43 21 22 23 44 25 45 25 46 47 27 28 29 50 30 51 31 52 31 53 1 1 1 1 2 1 1 2 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 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 10 11 12 13 15 3 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 46 47 48 49 50 51 52 53 -8.7535 5.52 3.7961 3.52 -2.0762 1.6998 0.8464 -0.8386 -3.1562 1.5916 1.6908 0.3965 1.3156 0.6688 2.8829 -0.7379 1.6218 4.1203 2.7997 -2.0436 5.2747 4.2342 3.9542 1.3507 5.1918 -4.4947 -5.4851 -4.8213 -6.802 -6.1382 -7.1286 1.5812 2.6217 0.5528 0.219 1.6728 0.2342 0.9213 0.7072 -1.4356 -1.0621 2.6735 1.0031 1.8899 6.2493 3.8907 6.0903 -3.0227 1.5064 -5.2441 -4.1184 -7.5635 -6.3797 -0.8738 -0.4196 0.7773 -1.2666 -0.1147 -4.2595 -3.5411 1.2224 0.941 0.5918 1.5138 1.0059 -0.8478 2.65 0.6924 2.1071 -1.9031 0.3472 1.1363 0.6216 0.4459 -0.1305 1.235 -3.2979 0.8897 0.5064 0.9297 -0.3436 0.5027 -0.7706 -0.3475 0.967 2.088 1.9882 0.2881 -1.0732 -0.9279 3.3684 3.2013 2.9409 1.5344 -1.8984 -1.7618 1.4 0.1822 1.5744 0.9651 1.553 -5.1595 1.5922 -0.7174 0.8405 -1.433 -0.3806 1.6136 2.182 1.5116 -1.4289 -0.7779 1.2007 -0.0001 0.3426 0.1472 1.4068 -0.7608 0.6556 1.3934 -0.6918 1.168 -0.3948 -0.1487 -2.0115 -0.4408 -0.9253 1.2616 -2.7882 0.1117 -2.2452 0.17 1.0566 -0.8865 0.8865 -1.0565 -0.1701 2.3497 1.408 -1.2242 -1.5679 1.6601 0.8497 0.6031 2.3399 1.0318 2.0449 -0.6925 -1.2867 -2.5338 -0.5241 -3.8181 -2.8506 1.1405 -0.4391 1.8839 -1.6163 1.5849 -1.8841 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02CB60AB00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 112.8224 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.655 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18410860975531081289 11181472 205 18262242111183647157 11421498 54 18337678520420146665 11719270 70 18260827094624586211 12596602 18 17132112455452785547 13150687 139 18115610243833072700 13692114 37 18269264828682577115 13836976 161 18186525410259913870 144659 39 16950862395735428563 14863182 85 18340483379241457006 15119646 104 18261394412875725971 15183329 4 17530685412037502701 15537594 2 18272370871900195447 15799311 1 18409740569056202131 17909252 39 17416418567131062310 19319366 153 18408601452739106503 20157964 124 16370727049702122188 20771845 140 18130779045145056714 21033648 29 14404616546876805409 21344244 181 17775019980820143102 21344244 246 18265347114455671238 21521721 280 18339085994235608424 21623969 137 18113343003353592203 22149856 69 18340780243518025849 22956985 138 17827907430893711546 23522609 53 18117303426957563885 23559900 14 18042688480811038517 239999 70 17489870453159945148 25222932 49 17989194950389964805 335507 130 11241976972037753433 3383291 50 17631732790221070703 34797466 226 16370724846916525973 404807 78 17898021367635964555 4073 2 16271639096234876661 465052 167 17386003949397180682 513532 50 17561085787126567534 57359948 33 17895469208168975189 57527295 17 17056437365417863238 57527452 28 18334568020175235394 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 590.44 17.34 2.8 1.97 37.91 3.64 -0.49 0.76 -3.14 -2.08 0.78 -3.15 -0.62 -1.71 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1260.329 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 327.8 Conformer RMSD 7 2010.09.21 1 Diverse Conformer ID List 6 2012.02.08 2 27 17 30 33 36 26 25 13 34 20 32 29 22 35 14 18 15 12 8 16 4 24 6 19 23 10 28 31 5 1 7 11 3 9 21 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.18 10 0.14 12 0.3 15 -0.14 16 0.3 17 0.06 18 -0.14 19 -0.15 2 -0.34 20 0.69 21 -0.15 22 1.16 23 -0.15 24 0.66 25 -0.15 26 0.12 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 -0.15 31 0.18 4 -0.34 44 0.15 45 0.15 46 0.15 47 0.15 48 0.37 49 0.5 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.65 7 -0.57 8 -0.66 9 -0.55 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 3 6 7 24 anion 6 15 18 19 21 23 25 rings 6 26 27 28 29 30 31 rings 6 8 10 11 12 14 16 rings 31 1 0 1 0 0 0 0 1 2