1549101 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 8 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 2 -1 5 1 6 1 1 2 3 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 12 13 10 22 23 24 11 25 26 27 8 9 14 15 10 16 17 11 18 19 12 20 13 21 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10 5 8 12 20 1 1 11 6 13 9 21 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 -3.0322 2.7964 -2.7572 3.7791 -3.5663 2.3623 0.0439 -1.2272 1.1874 -2.4082 2.5175 -2.7748 3.0794 -0.1567 0.3235 -1.0233 -1.4836 0.8823 1.347 -2.1935 3.2731 -3.3433 -3.8472 -4.3868 3.2629 1.7063 2.0211 -1.3157 1.363 -1.3126 -0.6943 1.5393 -1.5504 0.2815 1.0538 0.594 0.7038 -0.0912 -0.7884 0.2171 -0.7948 0.5397 2.131 0.831 0.3224 1.6802 1.0451 0.2527 2.5434 1.3083 1.3937 -2.0398 -2.0047 -1.7136 0.7645 -1.0114 -1.5037 -1.0835 0.1255 1.1354 0.207 0.5837 1.1819 -0.3277 0.8402 -0.3533 -0.5586 0.2245 -0.8198 0.5301 1.6278 2.2009 1.1948 -1.3476 1.5573 0.0986 1.088 -0.4779 1.047 0.4867 2.0922 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0017A32D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 17.8895 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.856 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10751810 167 18341338824582572500 12932764 1 18272928349490125689 13296908 3 17632290198479184785 18186145 218 17240482511513513536 20279233 1 17275094024964193544 20281407 28 17561365092864802656 20645476 183 18334579023074481439 20645477 70 15769770209182120348 20711983 138 16702304520627122433 21639500 275 17168144597913844596 22169311 21 17132103650131453134 22485316 2 17775002380043409452 230 275 14345790548381232632 23402539 116 18260832588341133236 23402655 69 17822576001835937684 23557571 272 18341599400628794448 23598291 2 18042963168784093907 3248919 1 17895460492809964337 528716 315 18113340838141201739 8030462 33 18335690663610487827 81228 2 16557634014591577529 93112 12 18334013869539099637 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 234.09 7.07 1.49 1.24 0.24 0.14 0.04 0.9 1.58 -0.8 0.02 0.59 0.23 -0.49 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 445.967 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 142.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 102 33 76 79 95 44 89 11 104 103 54 40 92 16 52 98 91 36 100 70 48 3 28 105 56 101 27 75 46 62 88 106 86 19 22 30 23 72 49 82 96 39 97 58 4 78 38 99 21 34 17 66 47 12 24 5 90 74 80 35 20 41 53 73 64 29 51 69 45 9 67 15 84 60 2 7 68 37 71 26 83 10 25 31 14 93 63 50 55 87 32 65 8 43 59 85 13 57 18 6 94 42 61 77 81 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.9 10 0.4 11 0.4 12 0.91 13 0.91 2 -0.9 22 0.45 23 0.45 24 0.45 25 0.45 26 0.45 27 0.45 3 -0.9 4 -0.9 5 -0.85 6 -0.85 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 cation 1 6 donor 3 1 3 12 anion 3 2 4 13 anion 13 2 2 0 0 0 0 0 1 1