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0.0703 0.7708 0.3346 0.8418 -0.5366 0.478 -0.9004 -0.3931 1.1289 -1.5752 1.2447 1.4591 1.6279 0.3614 0.0182 -1.5517 0.7574 -0.9006 0.6141 -1.0664 0.825 -0.876 -1.0106 -2.2838 -1.8369 -2.2171 0.5354 1.6423 -0.3624 -1.7879 -2.2195 -2.4837 -1.6134 -0.4966 -0.5834 1.1376 -0.5138 1.2007 1.4337 0.7649 0.6759 1.9757 -1.0776 0.6275 -0.4623 1.2073 -1.1714 -0.579 -0.1755 1.1061 0.5252 1.8295 0.6369 1.5216 -0.9555 0.8728 -1.5788 -0.6765 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00298F1D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 110.9766 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.769 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18334295366059101658 10076449 9 12757147982901965719 10165383 225 18412262835550103631 10299344 5 18334011701777763002 10580692 12 18343584023084251970 10883706 142 16415479355201848713 11409948 35 17346043260792061414 12013929 2 18409730659743555186 12144603 126 18260829297657589314 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2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1535.201 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 409.2 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 49 51 11 56 65 10 63 21 48 12 37 44 58 3 19 15 13 7 33 30 61 45 5 66 46 50 8 43 59 53 40 20 39 54 35 62 47 60 26 31 17 57 18 32 22 24 52 36 28 55 4 16 14 25 2 29 64 9 23 42 34 38 6 27 41 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.43 13 0.14 16 -0.28 18 -0.29 2 -0.57 20 0.14 23 0.28 28 0.63 31 0.09 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 57 0.15 82 0.15 83 0.15 84 0.15 85 0.15 86 0.15 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 24 hydrophobe 3 27 29 30 hydrophobe 5 14 22 25 26 27 hydrophobe 5 3 4 7 10 12 rings 6 3 4 5 6 8 11 rings 6 31 32 33 34 35 36 rings 6 5 6 9 13 16 18 rings 6 9 16 17 20 21 23 rings 36 8 8 0 0 0 0 0 1 1