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-2.785 -2.9087 -3.5705 -0.2347 -0.9854 3.0391 1.7414 2.4972 0.9434 2.1333 -3.8723 -3.7494 -2.9729 -2.1219 -1.1163 -0.3087 -2.0359 -0.2875 2.8278 -2.7239 1.9844 -2.057 4.5275 -3.261 4.107 3.1504 -2.2493 -2.8338 -3.5572 -0.434 -0.1518 1.4395 1.7568 2.5558 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396557900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 135.5289 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.912 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10032420 55 17909001141889344211 10439779 11 17274532128153284955 10675989 125 18269276923120468088 11399939 17 15545205761315379801 11445158 3 18335691703251537327 11578080 2 17315099811407124866 11763715 3 17322689474197491842 12156800 1 15886384687423126018 12422481 6 17700111224239953259 12608794 3 17753306937396617240 12655364 74 15005890342355754780 12788726 201 17631745867572995497 13782708 43 16371282199868470474 14040222 75 16772956879118920041 15264996 154 18201726137187690071 15297060 5 16701754730559179347 15320294 125 17843951551894436147 15406563 42 17752502107337243331 15444296 8 17468193341153523230 17809404 112 13829841491664172613 19319366 153 18337672017812897265 24941158 1 17603868888111034906 338550 245 18130791101502715865 3552219 110 18270389474901523202 4058900 60 18043538419893070860 474144 1 18272094872558380865 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 825.92 12.31 5.48 3.58 22.76 0.23 0.9 -2.51 -1.08 -7.79 -0.89 -0.66 -0.35 -5.78 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1781.26 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 453.7 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 9 21 39 25 42 37 45 35 28 24 23 33 27 38 46 18 22 47 29 50 6 8 32 10 34 13 3 49 16 48 19 4 40 11 7 44 36 30 12 15 20 14 41 26 43 5 17 2 31 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 51 1 -0.56 10 0.3 11 0.3 12 0.3 14 -0.24 15 0.71 16 -0.05 17 0.42 19 0.05 2 -0.57 20 -0.15 21 -0.14 22 0.28 24 0.57 25 0.3 26 0.2 27 0.26 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.14 38 -0.15 39 -0.15 4 -0.57 40 -0.15 41 -0.15 42 -0.15 5 -0.66 6 -0.66 67 0.15 68 0.15 69 0.15 7 0.05 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.4 79 0.15 80 0.15 81 0.15 82 0.15 83 0.15 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 37 hydrophobe 1 4 acceptor 1 7 cation 5 7 14 16 18 20 rings 6 18 20 28 30 32 34 rings 6 19 21 29 31 33 35 rings 6 36 38 39 40 41 42 rings 42 4 4 0 0 0 0 0 1 1