70385573 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 16 16 8 8 8 8 8 8 8 7 7 7 7 7 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 2 2 2 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 17 17 17 18 18 19 19 19 20 20 21 21 21 22 25 26 27 28 28 28 29 29 29 3 4 15 17 5 6 10 16 23 25 28 26 29 21 23 16 22 23 24 41 24 25 24 26 16 18 19 30 31 20 32 33 34 35 22 36 37 38 39 40 27 27 42 43 44 45 46 47 48 2 2 1 1 2 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 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 37 38 39 40 41 42 43 44 45 46 47 48 -5.0129 -1.9527 -4.684 -6.3244 -2.6948 -1.9906 0.614 6.5963 4.5296 -0.3045 -1.5653 2.0314 4.3281 3.2778 -3.8062 -2.5266 -4.7986 -4.1197 -5.7807 -3.1576 -0.1389 -1.9068 0.8003 3.2752 5.4955 4.4775 5.6315 6.3973 3.3098 -4.9534 -3.7751 -5.1029 -5.6444 -6.8142 -5.6417 -3.3788 0.3072 0.5032 -1.0873 -1.1208 2.085 6.5818 5.6968 6.0536 7.3603 2.9249 2.5642 3.5151 -0.3029 0.2913 -0.1396 0.1029 1.0592 -1.158 -1.1281 1.2695 -2.9254 0.8796 1.3843 0.693 0.9967 -1.1366 0.5103 0.7567 -2.0269 0.9354 -2.8904 1.5847 2.3176 1.783 0.0475 0.1572 0.4545 -1.6134 -0.8572 2.6116 -3.6566 -2.1432 -2.3191 0.7659 -2.7869 -2.6158 -3.9441 1.9233 2.8723 2.3887 2.8064 2.2839 1.6678 -1.2663 3.1348 2.6448 3.1282 -3.7114 -3.2211 -4.6766 0.1736 1.2912 1.5837 -0.3128 2.2739 1.3305 0.4663 -0.1043 -0.88 1.2393 -1.0315 0.6928 0.2945 -0.0978 -0.788 -0.3174 -0.21 -2.0742 0.5497 -2.8397 1.6192 -2.2774 0.7662 0.276 -0.1097 -0.4897 -0.5166 0.3246 -0.832 -1.2873 0.0285 -2.5034 1.6309 0.3156 0.289 -3.8454 0.7882 2.5018 1.8519 -2.8329 0.9684 -0.8358 -0.3349 1.3639 0.2714 0.1919 -1.5057 -1.1702 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0431FFA500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 69.6975 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.823 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10670039 82 15792301367346687806 10928967 22 16988265492110708334 11135926 11 18131345315730066862 12236239 1 17418380181288771312 12633257 1 14261343674369440985 12730499 353 18412543228606233070 12788726 201 16630534998720016282 13782708 43 18114462263014512082 13911987 19 18268441294757936588 14840074 17 16630527336482620165 15461852 350 17822008731746380806 15537594 2 16917344835992526996 1813 80 17274822458446035864 19377110 9 17346306069513303386 19958102 18 18260263032069296631 20645477 70 18340207385001634194 21033650 10 16589442873752128468 21344244 246 16809270724695456015 22393880 68 17896035434555253498 235170 7 18187643553360881006 23522609 53 17131012956430811280 23557571 272 17822011999441403460 23559900 14 18270958054770864993 23598288 3 17273141185145303592 2838139 119 15140954063179978885 341906 21 16298392314715342508 351380 3 16917063356657610308 4017518 198 16599860041856492069 4098825 35 18339921494355542101 46194498 28 18187364384898016684 497634 4 18341337712634533289 9981440 41 15936688173206834193 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 538.52 16.37 3 1.92 11.76 2.31 0.59 2.65 1.89 1.99 0.73 -2.59 -1.16 2.81 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1099.927 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 311.3 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 32 67 10 60 63 21 48 56 39 42 44 62 59 5 31 55 38 9 40 8 22 68 54 7 47 45 18 23 30 14 20 58 28 36 24 66 29 16 43 33 4 50 37 49 51 13 27 53 26 52 35 6 46 34 41 11 15 12 65 17 19 3 25 57 64 2 61 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 1.2 10 -0.73 11 -0.62 12 -0.55 13 -0.62 14 -0.62 15 -0.01 16 0.3 17 0.11 18 -0.15 2 1.45 20 -0.15 21 0.36 22 0.16 23 0.87 24 0.74 25 0.39 26 0.39 27 -0.15 28 0.28 29 0.28 3 -0.65 32 0.15 36 0.15 4 -0.65 40 0.15 41 0.37 42 0.15 5 -0.65 6 -0.65 7 -0.57 8 -0.36 9 -0.36 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 11 acceptor 1 12 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 acceptor 6 11 15 16 18 20 22 rings 6 13 14 24 25 26 27 rings 29 0 0 0 0 0 0 0 1 3