57022801 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 8 8 8 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 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 17 17 18 19 20 20 20 5 8 16 20 19 6 7 10 9 12 7 8 21 9 22 11 23 24 25 26 27 28 13 14 13 15 16 29 30 17 31 18 18 19 32 33 34 35 36 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 6 4 7 8 21 3 1 7 4 6 9 22 3 1 8 1 6 11 23 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 1.7207 -1.2912 -4.1037 2.1211 0.7357 2.8792 2.428 2.2287 1.3394 2.996 1.1169 -0.3685 -0.2298 1.4092 -1.5851 -1.3317 -2.6685 -2.5428 -3.9301 -0.9235 3.9321 3.1597 3.0301 0.6012 1.7876 3.0785 2.5563 4.015 2.4261 0.69 -1.6764 -3.3853 -4.7515 -0.743 -1.7402 -0.0117 0.792 -2.8391 2.3767 0.4818 1.4397 0.2953 1.6687 -0.2839 2.3597 0.3829 -1.3066 0.6766 -0.7302 -2.6067 1.288 -1.4879 0.5166 -0.8668 1.1562 -3.313 0.0501 2.3648 -0.7324 2.8 3.1907 -0.6654 0.9333 0.7644 -2.9146 -3.4118 2.3689 -1.4716 0.4931 -4.3894 -3.1403 -2.8263 -1.8447 0.0554 0.386 1.4528 -1.0787 0.2153 0.6677 -1.0235 -0.1087 2.609 -0.82 -0.6415 -0.5418 -0.9968 -0.3071 -0.1199 0.1064 0.1964 0.4445 1.3491 0.2856 1.0581 -1.6244 0.5715 -0.6663 2.916 3.4479 2.4636 -1.2256 -0.9628 -0.3895 0.5257 0.765 1.2816 2.057 1.7101 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0366195100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 92.3185 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 31.373 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10863032 1 16630229385837236484 10967382 1 18193851340218966351 11086676 242 17749661909688428176 11680611 10 17897438617402597610 12633257 1 18264745745491577896 12716301 132 18269560610078351238 12788726 201 17974293428276173731 13140716 1 18194410106531304185 13294875 104 18193839236890622483 13538477 17 17824829076980284863 13571099 52 17417517111984624432 13583140 156 16732985392395291805 13878862 14 17398670104908455413 14178342 30 18412536626650837199 14223421 5 17907298011041079160 15490181 8 18338238279407494007 15852999 172 18193247836983973767 16945 1 18339089301365253055 17349148 13 18264474239387174975 18186145 218 17845666850094795321 18981168 100 17630351815335011915 20510252 161 18199477747556113369 20511035 2 18271535268173630038 20905425 154 17256814395281847495 22892500 29 17417523623250146544 2334 1 17402062582956320927 23419403 2 17623548875402064404 23493267 7 18042424567111108350 23558518 356 18409451423009782175 23559900 14 18272092664612693228 2748010 2 18047188557799855133 427121 178 18271524208701128665 495365 180 17774152397446909909 53812653 166 18271250425900127092 58807428 26 18335693902274350675 7097593 13 18042666434142028400 7364860 26 18057327175947181495 81228 2 18120098531411551463 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 384.02 5.24 3.13 1.55 3.22 2 0.69 -3.12 1.87 1.22 0.37 -1.59 0.13 0.49 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 842.374 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 207.8 Conformer RMSD 7 2012.02.08 0.6 Diverse Conformer ID List 6 2012.02.08 1 7 9 3 2 11 4 12 13 8 10 6 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.26 10 0.27 11 -0.17 12 0.1 13 0.03 14 -0.3 15 -0.15 16 0.08 17 0.09 18 -0.15 19 0.42 2 -0.36 20 0.28 21 0.1 22 0.1 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.06 4 -0.59 5 -0.49 6 -0.04 7 -0.04 8 0.51 9 0.46 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 acceptor 1 3 acceptor 1 4 cation 6 1 5 8 11 12 13 rings 6 12 13 15 16 17 18 rings 7 1 4 5 6 7 8 9 rings 20 3 0 3 0 0 0 0 1 1