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1.4207 2.4743 0.6891 2.2898 -1.1135 1.1494 -2.2615 -1.1294 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00666B2000000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 207.5717 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 86.851 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10764073 3 15409517401947527878 11421498 54 17905904921287453977 11578080 2 17968089871760525381 12156800 1 17841471126011680518 12160290 23 18049980234844313944 12422481 6 17489322870562410418 12633257 1 15267346223523418306 12788726 201 18048571773460791052 13135754 10 18202003205178911410 13911987 19 16154298077627723690 14932701 244 18260264170931130880 15815584 197 17318975675905210128 16114785 44 18058715914988619435 1813 80 18336833077846366890 19319366 153 14419793071209557101 20600515 1 18266763332021868911 22121540 332 15837656204437870225 23419403 2 18189606301722681212 35225 105 18051683348370218823 469060 322 17458918054482469178 484985 159 17968937479108514106 5080951 261 18194946471486801562 5081480 168 18041551555079114367 513202 73 17987244339516929254 6823239 73 17241592000208198719 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 743.91 8.27 4.21 2.99 10.85 1.96 -1.17 -6.5 2.58 -3.04 0.04 -1.29 0.32 0.35 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1624.694 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 396.6 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2010.05.05 2 5 3 4 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.52 10 -0.57 12 0.26 13 0.06 14 0.26 15 0.28 16 0.28 17 0.28 19 0.14 2 -0.41 20 0.26 21 0.45 23 -0.28 25 0.48 26 0.42 27 -0.28 3 -0.43 30 0.14 31 0.66 32 0.63 33 0.06 34 0.09 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.68 5 -0.68 6 -0.57 61 0.4 62 0.4 66 0.4 67 0.4 7 -0.68 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 8 -0.68 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 17 1 1 acceptor 1 10 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 3 19 28 29 hydrophobe 4 1 12 14 20 rings 6 11 12 13 14 17 18 rings 6 16 19 22 23 26 27 rings 6 34 35 36 37 38 39 rings 39 9 5 4 0 0 0 0 1 9