44286993 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 8 8 8 8 8 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 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 14 15 15 16 17 17 18 19 20 20 20 21 21 23 23 23 11 20 17 24 18 19 24 10 12 27 11 13 15 22 39 40 24 41 42 11 12 25 14 13 26 28 29 16 17 30 16 18 19 31 32 21 22 33 34 35 22 23 36 37 38 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 10 6 11 12 25 3 1 11 1 7 10 14 1 1 12 6 10 13 26 3 1 14 11 16 17 30 3 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 1.5863 1.1911 -1.9117 -1.9647 2.0065 3.4933 0.5082 -4.3151 1.615 2.7195 1.4233 2.57 1.1795 0.6457 -0.7428 -0.7489 1.1668 -1.9391 -1.9714 2.6623 -3.1975 -3.2215 -4.3916 1.6368 3.2968 2.981 4.4491 1.1816 0.6971 0.6015 0.5151 2.173 2.5366 3.6238 2.6799 -4.6072 -5.3017 -4.1926 -5.215 -4.2236 1.9131 1.3012 -1.9967 1.7185 -2.0581 1.5071 3.8653 -1.8371 -1.4249 1.1151 2.8956 -0.7214 -0.9737 -1.1436 -1.6635 0.2241 -0.8841 0.0181 1.6109 -1.221 0.7123 -1.704 -0.4921 0.4079 -0.8653 2.9104 0.1413 -0.543 -1.5369 -2.731 -1.1119 0.1318 2.3892 1.7587 -2.3251 -1.9777 -0.6588 -1.9341 -0.3247 -0.6537 0.9959 1.768 3.6993 2.079 -1.699 0.4195 1.8427 -2.1457 0.2563 0.5364 0.3591 -0.8529 2.304 -0.0095 -0.7183 1.4168 1.6331 -1.3629 0.1738 -0.8053 -0.9916 0.9475 -1.2108 -2.5768 0.574 -0.4337 1.4121 0.9313 -0.2943 2.2127 0.7249 1.8745 2.4472 -2.4545 -1.4069 -1.4005 -3.4692 -2.1341 -2.9004 1.3078 1.1423 2.4683 -0.4087 -1.6216 2.8463 2.8178 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A3C41100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 87.0294 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.14 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17334530539744168736 11244481 83 18262224612373209056 11578080 2 18187365454487479813 11640471 11 16772938362992290520 12633257 1 18116697685563633673 12716301 132 16734923684991685261 13134695 92 18269259210537416452 13140716 1 17894919495151862745 13681431 1 18273218569115508044 13911987 19 17622778354201146670 14223421 5 18190743235505879075 14787075 74 18113337540007465962 14955137 171 18059304252931382166 15238133 3 18047760291146532333 15295992 7 18334857187153730929 16945 1 17981006826709542470 1813 80 16770740272008198222 18981168 100 17129868471825515842 20510252 161 17755289085518382862 20600515 1 18045217133683361244 20691752 17 17241893283885276139 21524375 3 17694498543686687096 21731228 192 17762614392781517824 23175994 123 18268424646767825994 23419403 2 17975939186603105636 23559900 14 17676483960751736725 2748010 2 17897178016252074519 31174 14 18335984259027105777 495365 180 18339910593992022645 5895379 119 16914288107910935009 81228 2 17694789519289357388 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 444.64 5.87 3.13 2.15 5.45 3.15 0.33 -1.19 -0.47 -2.69 -1.22 -0.73 -0.14 1.99 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 977.824 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 240.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 9 10 8 5 6 18 4 3 16 11 13 7 14 2 15 17 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.56 10 -0.04 11 0.74 12 -0.04 13 0.46 14 0.14 15 0.11 16 -0.12 17 0.28 18 0.54 19 0.54 2 -0.43 20 0.28 21 -0.12 22 0.11 23 0.14 24 0.78 25 0.1 26 0.1 27 0.36 3 -0.57 39 0.4 4 -0.57 40 0.4 41 0.37 42 0.37 5 -0.57 6 -0.68 7 -0.84 8 -0.9 9 -0.8 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 1 7 cation 1 8 cation 1 8 donor 1 9 donor 5 7 11 14 15 16 rings 6 15 16 18 19 21 22 rings 6 6 7 10 11 12 13 rings 24 4 1 3 0 0 0 0 1 42