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2.7134 1.8119 -0.1275 -1.7616 -0.9126 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0360402A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 83.4851 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.686 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 15502373430724070262 10763959 59 18410860997280315004 11135926 11 16630536111032753958 11796584 16 10447666664000172922 12390115 104 17822008739513876738 12422481 6 17967250901275381108 12895837 130 18411416194722945301 1361 4 11311790440772857780 13690498 29 16772656905633475239 13782708 43 11024113135932787418 14020679 6 16950287355370285616 14251751 18 10015867587126833224 14739800 52 18042114380483824345 14848178 5 9727632817086485985 14951699 99 17894634720880899368 15064981 113 16772384016132949325 15064981 194 17632573865012998657 15183329 4 17775568633021827798 17780758 139 12107784108293229583 17857418 61 8070031068714919728 17913733 40 17022894614927301979 18927931 339 13182748069405809491 190975 80 8790884065430471924 19377110 9 13045944620891204770 19958102 18 15985106301706925668 20567600 247 9655579595673476624 20691028 202 18113899334229894165 21223535 225 18411416203080874956 21424621 283 18186522068569661795 21623969 137 7925637687634786496 21756936 100 18333453132163677271 22393880 68 16702009911582755539 23559900 14 17531249418574458442 249057 25 18192963033307771507 25222932 49 11887682750149501140 2748736 6 18336537326614778720 2838139 119 18411696608383498800 312425 54 10953728976616325772 392239 28 16226047803502340765 4058900 60 18131357375376436910 4098825 35 18060423512492257567 4258327 124 18342729690730373661 5104073 3 17240474810700716218 5718773 13 10375576106241469001 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 553.39 20.79 2.92 1.82 27.79 2.33 -0.32 16.81 -4.18 -2.07 0.34 -1.79 -0.56 0.76 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1180.163 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 308.8 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 50 18 68 78 57 80 35 103 16 59 58 45 23 13 24 52 32 87 64 7 6 10 12 22 92 74 70 89 41 65 39 73 42 61 49 55 14 11 25 86 40 97 9 4 30 79 106 94 21 36 95 82 66 90 84 85 15 67 17 62 101 54 31 3 105 88 69 51 38 5 77 47 93 75 76 27 33 83 46 29 44 91 53 71 26 28 20 56 60 104 98 48 34 8 37 81 102 96 72 99 2 19 63 43 100 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 33 1 -0.2 10 0.27 11 0.3 12 0.27 14 0.54 15 0.09 16 -0.15 17 -0.15 18 0.12 19 0.1 2 -0.57 20 -0.15 21 0.09 22 0.1 23 0.54 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 0.14 3 -0.57 4 -0.81 40 0.37 44 0.15 45 0.15 46 0.15 47 0.37 48 0.15 49 0.15 5 -0.73 50 0.15 6 -0.55 7 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 6.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 6 donor 5 4 7 8 9 10 rings 6 15 16 17 18 19 20 rings 6 21 22 24 25 26 27 rings 7 1 6 18 19 21 22 23 rings 28 1 1 0 0 0 0 0 1 4