68137422 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 8 8 8 8 7 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 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 14 14 16 16 17 18 19 20 21 21 21 22 22 22 23 23 23 24 24 24 13 21 15 22 17 23 19 24 9 18 7 9 10 8 11 14 16 12 13 25 18 26 15 27 15 17 28 20 29 19 30 20 31 32 33 34 35 36 37 38 39 40 41 42 43 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 2 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 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 36 37 38 39 40 41 42 43 -2.4772 -4.8307 3.8781 4.9984 -2.3491 -1.1714 0.0468 1.3301 -2.3615 -1.2215 0.0627 -3.5713 -2.4453 1.9998 -3.6214 1.8929 3.2324 -1.1524 3.7951 3.1254 -2.5492 -5.3489 3.2344 5.5037 -0.3193 0.9855 -4.5033 1.5161 1.3829 -1.2023 3.5014 -1.6688 -3.4611 -2.5728 -6.3125 -4.6728 -5.504 3.8864 3.1289 2.2815 6.4664 4.8523 5.7006 -2.666 -1.1886 -0.3716 -1.1924 2.8485 0.7483 1.4338 0.7522 1.5055 -0.6526 2.8177 0.8239 -1.3082 0.5099 -0.5687 0.3413 -0.1432 3.4719 -0.5542 -0.312 -3.4009 -1.3951 0.0802 -1.5796 -1.2596 3.3832 1.3874 0.851 0.5226 4.5534 -0.6025 -3.2021 -3.1467 -4.4668 -1.9042 -2.0252 -0.437 -0.1851 1.1704 -0.4344 -2.0728 -2.3138 -0.7103 -0.0987 -0.1014 -2.0615 0.3459 0.2896 0.1959 0.2973 0.3066 0.1957 0.0967 0.3944 0.0945 -0.0028 -0.8927 -0.0041 1.515 -0.8839 0.3862 0.3245 1.5239 1.122 -1.4141 -3.2515 1.6224 0.0935 0.4746 0.0929 -1.8028 2.4583 0.4593 2.4987 1.7414 1.6716 0.8791 -1.3258 -2.0007 -1.9202 -4.0903 -3.2647 -3.4158 1.4517 2.1085 2.2591 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 040FB1CE00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 118.5951 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.639 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18055050109711202682 11578080 2 17750209509534846580 11582403 64 16115357575917701760 11796584 16 17768822961961786118 12236239 1 17749956557319273336 12363563 72 18342739658478685007 12553582 1 18338811099296059595 12788726 201 18336559256152867289 12892183 10 15123516895173951195 13009979 54 18113624465234280850 13140716 1 18340770450412582417 13726171 33 18052292666844029900 13862211 1 18412256268835316771 14022347 108 18410860992478620897 14115302 16 18040428927763336275 14790565 3 17908998603959901601 14863182 85 16243506184463138635 16752209 62 18334285445132936969 1813 80 18272656783187907837 20403669 9 18272651272560127303 20600515 1 18343021103232966865 21728266 224 18336817581656629848 23184049 29 18266738167745398785 23402539 116 18270951380681693797 23557571 272 18201722838657580736 23559900 14 18265887132665575473 3004659 81 17895184511292032690 314173 41 18266184018290554731 335352 9 18411411814003755981 463206 1 18335974367676199723 5104073 3 18272655696745636665 574716 61 17096097990317948342 602551 16 18341328886629409226 7471813 234 17458909241484196636 77492 1 17749964245426894504 7970288 3 18339634633474446619 81228 2 18343312444039518473 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 465.45 10.12 3.19 1.77 2.93 0.81 -1.56 -7.15 -1.11 -3.37 1.11 2.74 -0.41 -0.97 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1018.284 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 254.4 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 3 6 8 5 7 1 2 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.36 10 -0.15 11 -0.15 12 -0.15 13 0.08 14 -0.15 15 0.08 16 -0.15 17 0.08 18 0.16 19 0.08 2 -0.36 20 -0.15 21 0.28 22 0.28 23 0.28 24 0.28 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 4 -0.36 5 -0.62 9 0.31 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 6 5 6 7 9 11 18 rings 6 6 9 10 12 13 15 rings 6 8 14 16 17 19 20 rings 24 0 0 0 0 0 0 0 1 1