25699332 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 16 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 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 1 1 1 2 2 3 3 4 4 5 6 7 7 8 8 8 9 9 9 10 10 10 11 13 13 13 14 14 15 16 17 17 18 18 19 20 21 21 22 22 23 23 23 25 25 26 27 27 27 29 29 29 30 30 30 31 31 31 12 18 16 23 14 27 24 55 24 28 12 19 28 29 46 11 12 13 11 15 17 32 24 33 34 15 16 35 20 20 36 19 21 22 37 25 38 26 39 28 40 41 26 42 43 30 44 45 31 47 48 49 50 51 52 53 54 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 12 13 11 32 10 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 54 55 -4.5099 4.1528 2.8663 -0.4014 -1.4014 6.624 -4.3424 6.8056 -2.2227 0.0059 -1.4616 -3.6338 -1.4443 2.1469 0.7535 2.7928 0.6517 -5.9853 -5.6932 2.0452 -7.306 -6.7627 4.7885 -1.1088 -8.3458 -8.0799 2.6905 6.1628 8.1312 3.9802 8.1013 -1.92 -2.0677 -0.5241 0.2503 0.0823 2.5341 -7.5211 -6.5663 4.8964 4.2004 -9.3754 -8.9016 1.883 2.426 6.3302 8.5419 8.7593 4.7988 4.2685 3.8768 7.7033 7.4691 9.1102 -0.1688 -1.6911 -1.4641 0.1916 2.7334 2.2134 -0.3935 0.8242 -0.1631 -0.3337 -1.2776 -1.2146 -0.259 0.6038 -0.5662 -0.5068 -1.3968 -2.1082 -0.8129 0.5225 -2.1679 -1.2726 1.4278 -1.0945 1.9119 -0.3561 0.977 1.6053 -0.5179 0.4106 2.2838 1.8913 -1.9064 0.8325 0.1564 0.1329 -2.7164 -2.8255 -2.312 2.4715 -1.9856 -0.3379 -0.6912 1.6755 1.8974 1.9188 -0.3011 0.2431 -0.1171 1.9872 1.985 3.372 2.0761 2.4316 2.3124 3.578 -0.0894 -0.3878 -2.2129 1.3269 -0.643 -0.5622 0.4555 1.7448 0.2512 -0.4741 -0.5017 0.2375 1.1959 -1.3387 -1.3644 -0.423 0.4418 0.0685 0.362 0.4672 -0.0581 0.5343 0.8345 0.5058 0.1172 0.4097 -2.1415 0.569 1.772 -2.5514 1.4543 -1.2031 2.0696 1.5809 -2.0861 1.1405 1.1807 -0.2862 0.7629 1.4629 1.3699 0.0235 0.5427 -2.8216 -1.1238 2.632 2.7725 1.0467 -1.8871 -3.5646 -2.52 0.4512 2.167 1.5033 0.8855 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0188240400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 84.4 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.965 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18130782365365448594 10162869 55 18186798111030428207 10165383 225 15697996345178972390 11315181 36 17489588949273595659 11456790 92 17095526175341206388 12107698 1 17240482498523357484 12166972 35 18260551082866842486 12236239 1 18336268951288366095 12516196 113 18202003192927116043 12539745 222 14490736924715012590 12664476 115 18130785660596771232 12838862 33 18337378375879535111 13560911 43 17458348537292385884 13914758 101 17095522864221790061 15183329 4 18271540728084572973 15840311 113 18342458154196975396 20105231 36 10375865312375649197 2026 5 12035714393731492896 22224240 67 18259981574472720794 23559900 14 13046237107895167398 23576562 1 13613653303049043827 24771293 8 17704357662900812945 27425 322 11167067269874059514 3004659 81 18335715918208248703 3178227 256 16732984224006068178 3383291 50 13623529039365218880 3411729 13 17917139628405937697 34797466 226 15985107405735027513 4149490 64 17458918149230102603 4325135 7 17346596370088787218 5104073 3 17386583473487264939 59682541 35 18410291427964555139 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 602.51 23.93 2.38 1.7 1.99 0.82 0.68 3.91 -10.13 -0.93 0.15 -3.84 1.01 -0.98 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1266.782 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 340.8 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 49 35 22 12 46 23 44 45 18 30 38 21 40 43 16 25 13 27 32 50 6 9 37 24 14 26 17 8 42 48 10 33 7 5 15 29 36 20 34 39 4 19 28 47 41 31 2 11 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.08 10 0.03 11 -0.18 12 0.33 13 0.2 14 0.08 15 -0.15 16 0.08 17 -0.15 18 0.04 19 0.23 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.34 24 0.66 25 -0.15 26 -0.15 27 0.28 28 0.57 29 0.3 3 -0.36 32 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 42 0.15 43 0.15 46 0.37 5 -0.57 55 0.5 6 -0.57 7 -0.57 8 -0.73 9 -0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11 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 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 3 4 5 24 anion 5 1 7 12 18 19 rings 6 10 14 15 16 17 20 rings 6 18 19 21 22 25 26 rings 31 0 0 0 1 1 0 0 1 2