58154685 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 16 8 7 7 7 7 7 6 6 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 2 3 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 19 19 20 21 21 23 24 22 24 18 8 11 18 22 32 20 23 7 22 24 9 10 12 13 15 18 14 16 14 25 17 26 27 17 28 19 20 29 21 30 31 23 33 34 35 1 1 2 1 2 1 1 1 1 2 1 2 2 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 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 -2.9739 -2.5077 0.7918 -2.0965 3.7593 -3.8294 -4.5322 0.3956 1.2925 -0.9318 2.0903 2.6289 0.8446 3.0402 -1.3775 2.4361 -0.4885 -1.9064 1.8228 3.3895 2.1767 -2.9841 3.1416 -4.182 3.3564 1.5323 4.0742 -2.4179 -0.831 1.0692 3.9038 -1.5459 1.712 3.4529 -4.6205 2.1255 -1.1948 -0.4828 -0.0624 2.9076 1.3488 2.5052 -1.7654 -2.7953 -2.1078 -0.1927 -2.4512 -4.1234 -1.1304 -3.4281 1.2026 -4.4374 -1.0867 2.171 1.619 3.5073 1.0391 3.8206 3.0116 -3.211 -4.9211 -0.8654 -3.6802 -5.4647 1.9022 0.9166 -0.0858 4.2791 4.8483 3.9152 -1.5635 1.7057 0.12 -0.308 1.0976 0.7237 0.4348 0.0156 -0.3374 0.2584 -0.1243 -0.582 -0.4372 -0.4752 0.1594 0.0082 -0.1889 0.6273 -0.779 0.9233 -0.6289 -0.2361 0.3149 -0.7283 -0.8581 -0.7092 -0.6695 0.3494 -0.2675 -1.5151 1.5732 -1.1633 -1.2317 0.4707 -1.1276 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 03775EBD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 71.9182 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.705 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18051730837697140153 10670039 82 17616826865264407412 10871710 139 17327190247382459885 11370993 70 18410847798017964137 11595378 159 17185283974494682328 12100795 323 18261955253373204861 12107183 9 18264751286585127752 12156800 1 14386138450154094330 12788726 201 17909240796917166567 13134695 92 17762893269366142751 13140716 1 18409165489307885586 13402501 40 18044379314064894213 138480 1 17906732497076630093 14117953 113 17762059135140553591 14142880 1 17622177079732776795 14466204 15 18265327309854469114 15081414 286 17981049604557274284 151778 21 18336283266071550181 15210252 30 17610643928801558732 15420108 30 18197472113788022378 15961568 22 16466709235182721404 17974551 9 17168140083676370514 19930381 70 18337953381680003889 20567600 299 18123464973680015637 21041028 32 17112125244972370951 21860390 5 18055353535326538821 221357 26 17470727707176621909 23558518 356 18335416932302218795 238 59 17827883323077690149 3014063 31 17256243744341405013 3117164 225 18195219309416357184 350125 39 18339094794460022074 469060 322 17113556255066606210 474 4 18268420257553985489 5939293 188 18194397797340052930 6287921 2 18335431140639116085 6443956 14 17905611003758890596 7399639 24 18336838601369456227 90316 7 17473539634701808714 9862522 239 18123177159552998712 9981440 41 18339346569916995737 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 466.98 7.1 6.65 1.05 6.02 1.94 0.04 -8.6 0.44 -2.65 -0.52 0.4 -0.37 1.68 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1031.671 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 253.3 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 1 13 12 33 26 30 36 28 32 10 18 9 25 29 27 35 31 20 11 14 21 23 34 16 17 8 24 6 15 22 4 19 2 3 7 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.08 10 0.09 11 0.31 12 -0.15 13 -0.15 14 -0.15 15 -0.15 17 -0.15 18 0.54 19 -0.15 2 -0.57 20 0.16 21 -0.15 22 0.44 23 0.16 24 0.23 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.62 30 0.15 31 0.15 32 0.37 33 0.15 34 0.15 35 0.15 4 -0.49 5 -0.62 6 -0.34 7 -0.34 8 0.31 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 7 acceptor 5 1 6 7 22 24 rings 6 3 8 9 11 12 14 rings 6 5 16 19 20 21 23 rings 6 8 9 10 13 15 17 rings 24 0 0 0 0 0 0 0 1 3