35026232 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 8 8 8 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 1 1 1 1 2 -1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 8 9 9 9 9 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 16 17 18 18 19 20 20 20 21 21 21 22 22 22 8 23 23 5 6 7 24 12 25 26 8 13 10 27 10 11 14 28 29 32 15 30 31 17 33 18 34 19 35 36 21 37 38 17 20 39 40 41 19 43 42 22 44 45 46 47 48 23 49 50 2 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 4 5 7 6 24 2 1 6 4 8 13 34 18 2 1 12 5 33 17 16 41 1 1 18 13 43 19 42 14 2 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 1.5742 -2.6869 -3.0784 -1.4174 -1.5647 -0.0383 -1.6043 0.4849 5.1106 -0.5545 5.2756 -2.9459 0.6607 4.0733 6.3009 -3.85 -3.9654 1.9938 2.6906 -4.8141 6.4397 -4.7215 -3.3628 -2.1457 -0.8611 -1.2807 -2.5147 4.8265 6.0756 5.5898 4.3169 -0.4611 -3.1237 0.2118 4.4109 4.033 7.2766 6.0004 -2.8363 -4.1044 -4.9336 2.2509 2.5074 -4.6025 -5.8453 5.4875 6.7674 7.1792 -5.4508 -5.018 2.7198 -1.9198 -3.9906 1.5884 1.359 1.2981 3.0368 2.554 -1.7147 3.59 -0.7309 1.7009 0.158 -1.267 -1.2397 -0.5956 0.8296 0.0285 -1.1172 -0.8845 -0.2878 -2.3296 -2.7857 0.9917 1.9968 0.3392 3.5859 -2.6992 -1.8448 0.2458 -0.5837 4.6026 2.7147 -0.7239 -0.3319 -2.0139 -1.3588 -2.2263 -0.8709 -1.2423 1.1628 -2.007 0.8536 -0.2051 -0.6834 -0.1753 0.7022 -0.6695 -2.4802 -2.9963 -1.6633 -1.3189 -0.4389 -0.039 1.4614 -0.5507 -0.3926 -1.1472 -0.5567 -1.0096 0.6056 1.9308 -0.5183 -1.5918 1.6196 1.4817 1.94 -1.0583 -1.0234 0.327 2.7969 -0.156 -0.6983 -0.6024 2.016 1.7426 -0.1907 -0.1632 -1.062 0.2183 1.116 -1.3632 2.2803 -0.0686 -2.0553 -2.3939 1.1343 1.991 1.1871 2.3308 2.3045 -0.5779 -1.5235 -0.5084 0.6436 3.3251 2.4641 3.5078 -0.9616 0.6638 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0216753800000007 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 24.8641 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.651 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319688 77 18114174254796341724 11045977 3 17346043259920992602 12523318 42 18272937076826696105 13899415 180 18040442104649472509 14251757 17 13912589533625948274 14674994 50 17845352445709004223 14844126 61 18188766132941771880 14950920 106 17773037441401639626 15183329 4 11818992989722087594 16120349 306 18198351658629187611 19032999 76 18335698360139310162 19377110 9 18335140904266471534 20621476 91 18410287004607013506 21728266 224 17241334551906321904 339767 52 18410293605813926835 3459 110 16988268867881136450 5080951 261 17823680997931365436 56616090 89 18341891926323690190 6443934 186 18271523212954648176 7064713 232 17844553031719739033 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 455.72 13.28 4.2 2.17 19.34 0.21 1.32 -11.17 8.58 -4.91 -2.09 2.01 0.42 -1.4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 905.097 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 269.8 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 7 5 73 16 88 17 71 11 27 61 65 76 78 22 68 104 63 81 90 72 57 89 40 84 83 74 14 26 25 67 36 24 19 48 1 43 62 64 54 8 49 29 85 33 42 28 18 39 51 106 47 92 96 21 15 38 97 93 103 107 98 35 91 13 52 30 94 109 66 100 46 10 4 41 69 60 53 37 58 23 55 31 77 44 20 80 75 50 82 95 12 59 86 99 32 9 79 3 105 87 2 34 102 108 6 101 110 70 45 56 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.57 10 -0.14 12 -0.29 13 -0.15 14 0.14 16 0.14 17 -0.29 18 -0.15 19 -0.29 2 -0.9 22 -0.11 23 0.91 27 0.15 3 -0.9 32 0.15 33 0.15 34 0.15 4 0.28 41 0.15 42 0.15 43 0.15 5 0.14 6 -0.12 7 -0.29 8 0.54 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 21 hydrophobe 1 3 acceptor 3 2 3 23 anion 4 16 17 20 22 hydrophobe 5 4 6 7 8 10 rings 5 9 11 14 15 19 hydrophobe 23 1 1 0 3 3 0 0 1 46