53299527 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 35 17 8 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 2 3 3 4 4 4 5 5 6 6 7 7 7 8 9 10 10 11 11 12 12 13 14 14 16 16 16 17 17 18 18 19 19 20 21 21 22 22 23 24 15 20 13 23 6 8 11 8 9 7 9 12 25 26 10 13 14 16 15 27 17 18 19 15 28 29 30 31 20 32 21 33 22 34 24 24 35 23 36 37 38 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 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 37 38 -4.5826 5.5255 2.0196 -1.7465 -1.5609 -0.4583 0.5415 -2.3817 -0.3705 -3.7612 -2.3663 1.5489 0.8322 -4.3541 -3.6534 -4.5501 2.9156 1.1058 0.9174 3.8393 2.0293 2.2422 2.8722 3.3961 0.0819 1.0726 -1.7927 -5.3947 -4.5846 -4.0781 -5.5817 3.2632 0.0478 0.1313 1.6844 2.683 3.8711 4.1042 -3.1919 -1.5379 1.9017 -0.2459 1.8088 0.1599 -0.6744 0.7936 1.4224 0.6143 -1.444 -1.3492 2.2676 -0.559 -1.6273 1.6717 -1.1564 -2.1602 3.5311 -1.7744 -2.7783 3.9698 2.943 -2.5853 -1.4544 -0.0471 -2.2009 -0.7341 2.5918 1.898 1.3627 -0.5294 -2.3323 4.079 -3.4113 4.9158 2.804 -3.0737 -0.8122 -0.0479 -0.6887 -0.4219 0.4354 -0.6599 -1.3577 0.249 -0.1241 0.6181 -0.7548 -0.4389 -0.1382 0.2877 -0.4172 1.3469 -0.6408 0.606 0.3988 0.2023 1.4489 0.163 -0.5011 1.2473 -1.9745 -2.086 -1.2743 0.5486 0.754 2.3088 1.545 -1.4585 0.7777 0.8999 2.2613 0.4424 -0.8881 1.9118 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 032D494700000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 41.424 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.638 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 17761486294272847861 10369192 42 17056639843156272090 1100329 8 18411143510895020587 11578080 2 17895458285439731877 12107183 9 18269565948865534801 12553582 1 18265612078696588086 12592029 89 18123470745931295929 12633257 1 18341057315789260639 12788726 201 17901958439311394978 13004483 165 17829883239827961450 13140716 1 18412273839419482515 13533116 47 18337953527866959131 13540713 5 18200881781287380509 13583140 156 18115036221226932913 138480 1 18410291411154021948 14022347 108 17909293307018353575 14341114 328 18337393730171587394 14394314 77 18412268354984759288 14466204 15 17834401121066356953 14787075 74 18259991466140729070 14844126 61 17612576839925431162 14955137 171 18194141645511677091 15375462 189 18188216385760009795 15475509 35 17605584139879008387 15927050 60 17979358887156565022 17492 89 18268429208313692943 17980427 23 17846208913574861677 20028762 73 16540744837453390959 20567600 347 17975126861888791538 20600515 1 18058738978767703173 20691752 17 17968095360427620093 21033648 29 16844717630444273571 21421861 104 18269005335469189747 21650355 55 18049431548398277955 23366157 5 18261960755289354605 23419403 2 18041821944518595741 23559900 14 18340473530865350115 23622692 118 18271800263935793167 25147074 1 18130508621951784591 392239 28 18335413522873126746 43471831 8 18122903402363532533 4409770 3 17685203980833669860 5104073 3 18268451147654812667 5312544 6 18050283962046779908 57527358 35 15040271942528743866 59755656 215 17906452487095315375 7097593 13 18337954489464554995 90316 7 18050846615642027049 9981440 41 17762334017205516184 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 485.89 9.25 4.82 1.12 3.08 2.82 -0.15 -5.71 -0.9 -3.08 -0.63 0.09 -0.42 -2.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1054.358 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 274.1 Conformer RMSD 7 2011.04.04 0.6 Diverse Conformer ID List 6 2012.02.08 2 59 63 24 57 20 46 48 58 65 64 41 16 47 35 68 38 66 5 44 60 26 18 54 31 34 56 42 7 17 40 27 32 8 45 50 29 33 30 71 6 69 37 49 15 53 39 28 55 19 43 51 61 25 36 70 4 52 62 9 11 1 12 67 13 10 72 3 14 23 22 21 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.11 10 -0.09 11 -0.18 12 -0.14 13 0.14 14 -0.15 15 0.11 16 0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.18 20 0.18 21 -0.15 22 -0.15 23 -0.01 24 -0.15 27 0.15 28 0.15 3 -0.28 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 0.33 5 -0.57 6 -0.33 7 0.32 8 0.14 9 0.23 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 1 hydrophobe 1 3 acceptor 3 4 5 8 cation 5 3 13 19 22 23 rings 5 4 5 6 8 9 rings 6 12 17 18 20 21 24 rings 6 4 8 10 11 14 15 rings 24 0 0 0 0 0 0 0 1 1