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1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 17 2 18 19 53 1 1 19 17 20 22 56 1 1 23 7 27 28 65 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 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 -0.0807 -0.3281 1.9469 1.4677 -0.4032 -1.6639 -0.1316 0.3596 0.4146 0.0773 1.0786 0.3989 -1.3529 2.5202 1.8416 2.8335 -1.7007 -1.9241 -1.9427 -1.573 -2.8102 -3.4023 0.3356 -0.2016 0.7802 0.3371 1.418 0.8466 -0.5396 0.5324 0.1736 -0.36 0.0733 0.288 0.6826 -0.2313 0.5577 -0.3563 0.0382 0.1939 0.9561 0.9069 0.2352 -0.2803 -2.0719 -1.4406 3.2076 2.6896 1.9714 2.0536 2.8046 3.851 -2.3943 -1.2447 -2.9359 -1.3114 -1.9117 -2.0931 -2.5759 -3.7025 -3.0686 -3.6675 -4.0886 -3.5775 -0.51 2.4111 1.1881 1.7874 1.026 0.1074 -0.9208 0.96 -0.6473 2.1569 0.7549 0.8012 1.0889 -0.5584 0.865 -0.7603 1.5461 -0.1031 -2.9436 -4.0175 1.1158 2.2194 -3.0526 -0.8956 -0.6006 3.0803 3.1232 4.1633 3.2338 3.0251 4.0633 4.0975 -0.2087 0.9322 -1.604 -2.7493 2.6464 -1.7717 -3.994 -0.312 -2.5678 -1.5141 -3.3545 -5.264 0.7015 -1.7082 -0.7029 0.4994 -0.0065 -0.0527 -0.7964 1.2309 -0.2565 1.7708 1.0272 2.1157 4.0565 2.3024 5.1583 4.074 3.2017 4.2353 3.1223 2.0329 3.1318 4.8871 5.0856 3.956 -0.102 0.7532 0.9116 -1.6995 -2.5126 -3.6768 3.5785 2.8183 1.9191 -1.0761 -1.6108 -2.7802 -4.2704 -3.4071 -2.3018 -5.1327 -6.0377 -5.6594 1.655 -2.6395 1.3274 -3.5783 -1.7944 -1.5402 -1.7978 1.869 -0.835 2.7703 10.5138 -2.315 -1.3214 -5.5172 4.0646 -3.1036 -2.3805 3.1363 5.4263 -4.6285 -3.4663 -5.6671 -4.1142 -3.9603 -6.1575 -4.9989 -2.7354 -3.728 -3.3665 -2.395 -2.2966 -3.8047 -3.3918 -0.9677 -1.4352 -0.5027 -4.259 -2.7236 -0.0682 0.8677 1.7668 1.3 4.2007 6.7248 7.837 6.8926 9.117 8.1726 9.2848 -5.1373 -2.9015 -2.763 -5.2338 -6.5234 -4.9438 -3.6704 -3.1123 -4.3966 -6.7221 -6.8484 -4.5232 -5.3801 -1.8898 -4.5683 -4.1487 -4.2597 -1.38 -2.6648 -1.7694 -2.9102 -1.5218 -4.6056 -2.9665 -4.1954 -4.0344 -3.8018 -4.4578 -2.1828 -3.4789 -2.0179 -0.4151 1.2326 1.9321 -6.0441 3.4015 5.3862 7.7201 6.0843 9.9832 8.3051 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.02 02A6DD2400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 119.4641 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.871 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 100830 39 15893534678320448825 10190206 1 14949731360569968790 10411042 1 15310034951002483374 11146346 60 15383207218461159377 11297750 10 15023204219193086095 11991303 11 15312275506759676644 12539745 222 14500535613206475535 12539747 164 15809089861535642451 12741549 16 15660755860096979399 13911987 19 15317907205217711653 15264996 74 15093847669753639940 15324884 4 17045352084021753142 16114785 44 14799719336651439086 22019808 50 15450203726180608784 23523766 6 14798313443722546662 4409770 3 15892123966268418295 44802255 64 15670600810007486045 4938544 92 15593201741316530385 504843 32 15674538234224624438 5372103 7 15241066645710840388 6086070 43 14744541750239854073 6677587 24 12720163462004071964 6698420 124 16406404050603293767 9831232 110 16258620930592780370 9982175 41 15376746367508295461 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 751.93 23.16 6.53 2.38 84.77 2.26 -0.88 -18.48 4.66 -18.28 3.63 -5.83 -0.78 2.38 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1580.209 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 423.2 Conformer RMSD 7 2009.12.02 1.2 Diverse Conformer ID List 6 2012.02.08 1 18 23 19 22 17 6 10 13 24 20 15 7 8 14 4 25 11 21 5 9 16 2 12 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.19 13 0.27 17 0.28 18 0.27 2 -0.36 20 0.3 21 0.27 23 0.3 24 0.08 25 0.54 26 0.09 27 0.28 29 -0.15 3 -0.57 30 -0.15 31 0.12 32 -0.15 33 0.69 34 0.12 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.19 4 -0.68 5 -0.57 6 -0.81 7 -0.66 71 0.15 72 0.15 73 0.15 74 0.4 75 0.37 76 0.37 77 0.15 78 0.15 79 0.15 8 -0.55 80 0.15 9 -0.55 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 cation 1 8 donor 1 9 donor 6 10 11 12 14 15 16 rings 6 24 26 29 30 31 32 rings 6 34 35 36 37 38 39 rings 39 3 3 0 0 0 0 0 1 3