1716526 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 43 44 45 46 47 48 49 50 51 52 53 16 9 9 9 8 8 8 8 8 8 7 7 6 6 6 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 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 6 6 7 8 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 19 19 21 21 25 26 27 27 27 28 28 28 29 29 30 30 30 31 31 32 18 20 23 23 23 22 28 24 27 22 24 25 26 32 20 21 41 21 25 42 14 18 19 15 33 34 16 35 36 17 37 38 18 39 40 20 22 23 24 26 29 30 43 44 45 46 47 31 48 49 50 51 32 52 53 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 21 11 23 12 24 2 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 43 44 45 46 47 48 49 50 51 52 53 0.8376 -1.29 -3.2023 -2.0265 3.9215 -1.7866 2.5144 -0.6489 -1.7547 -3.3491 0.1477 -1.9648 3.1948 4.6258 5.2222 4.2656 2.9338 2.4343 2.433 1.1364 -1.228 2.9299 -1.9441 -1.1956 -2.177 -2.9332 -1.7452 4.4604 -3.3269 -2.4392 -4.0298 -4.0156 5.2357 4.6829 5.4357 6.1774 4.7354 4.0742 2.2025 3.0844 0.3659 -2.3479 -0.7023 -2.2559 3.6748 4.9213 5.2281 -3.1339 -3.4785 -1.9505 -2.4267 -4.4893 -4.4131 1.0719 -3.6161 -2.5844 -2.7067 -1.1662 -0.0291 -2.6807 -2.0125 -0.5984 2.1393 -1.2842 -0.0903 0.7283 1.0032 2.1106 3.3045 2.8985 1.6133 -0.415 -0.3565 -1.2314 -1.5177 -2.5415 -1.1666 0.1474 1.3685 0.1556 -2.2141 1.9185 1.455 3.1036 3.1932 0.1005 1.3163 1.7095 2.4411 4.0968 3.7224 3.7035 2.7643 -2.1083 0.58 0.1917 -0.6798 -2.6471 -2.981 -1.7813 1.5192 1.441 2.2982 1.6282 3.8046 3.9066 -1.055 -0.6079 -0.5986 1.2318 1.9814 -2.4654 0.9902 -2.6985 2.3392 0.7265 0.0308 0.0982 -0.0805 0.2646 -0.6182 -0.7519 -1.4029 -0.821 0.3052 -0.1587 -0.4638 1.0918 -0.1086 -1.9977 1.4554 1.7653 -3.8838 2.7953 2.9629 -4.2323 2.6393 1.2669 0.1478 1.3144 -1.6174 -0.1949 -1.3455 0.2449 -1.268 -2.4813 0.5871 -0.5627 -4.2179 -4.3754 3.4215 2.1659 3.4421 3.9485 -3.8878 -3.7328 -5.3119 3.321 0.5599 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 001A312E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 53.5938 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.831 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10721379 63 15974089478828080159 10764073 3 16882170174967610993 11578080 2 16226609551434820060 12160290 23 16845572054179225859 12549972 3 16371831968915270056 12633257 1 17896895256737004867 12788726 201 18201717418393002779 13965767 371 18116736061085990069 15219462 58 17558521795035902258 15295992 7 17097194052975903924 17974551 9 17532399515603809217 1813 80 12613627639401765953 20600515 1 16190071559682937095 21304303 282 17057489610387104023 21860390 5 17550402739014775789 22440779 20 15938395628864767562 22907989 373 17988647449470992313 23598288 3 18131355232076407827 26353 1 15981696879332128133 3380486 145 15287902851544725727 469060 322 17387410366197455437 497634 4 18191872442653740524 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 595.4 8.95 4.18 3.79 6.2 0.17 2.68 -6.19 -5.38 -0.15 -0.84 -4.32 -0.9 -4.67 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1261.73 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 334.2 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 15 8 7 3 17 11 9 4 16 13 6 2 5 10 14 18 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.08 10 -0.28 11 -0.85 12 -0.73 13 -0.18 14 0.18 17 0.18 18 -0.14 19 -0.09 2 -0.34 20 0.12 21 0.73 22 0.81 23 1.02 24 0.66 25 0.71 26 0.05 27 0.28 28 0.28 29 -0.15 3 -0.34 31 -0.15 32 -0.01 4 -0.34 41 0.4 42 0.37 48 0.15 5 -0.43 52 0.15 53 0.15 6 -0.43 7 -0.57 8 -0.57 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 10 acceptor 1 11 cation 1 11 donor 1 12 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 5 1 13 18 19 20 rings 5 10 26 29 31 32 rings 6 13 14 15 16 17 18 rings 32 1 1 0 0 0 0 0 1 6