5273621 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 8 8 8 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 2 2 3 4 4 4 5 5 6 6 7 8 8 9 10 10 11 11 12 12 13 13 14 14 16 17 17 17 5 15 9 17 15 6 10 11 7 8 7 19 18 9 20 12 13 21 14 22 15 23 16 24 16 25 26 27 28 29 1 1 1 1 2 1 2 1 1 2 2 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 6 4 19 7 18 5 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 1.2969 4.2884 2.8634 -2.7967 1.0126 -1.3487 -0.3874 1.985 3.351 -3.2556 -3.6721 3.6613 -4.6266 -5.0431 2.5903 -5.5202 5.6012 -0.6298 -1.0925 1.7741 -2.5998 -3.3162 4.6605 -4.9992 -5.7392 -6.5878 5.8181 5.8308 6.288 -1.1385 1.7244 -2.7816 -0.1091 0.2429 -0.3796 0.5553 1.1594 0.7223 1.1581 -1.127 -0.5752 1.4143 -0.8708 -1.5892 0.3999 1.1946 1.6097 -1.4348 2.2204 1.9711 -2.1217 -0.9912 2.402 -1.6605 0.5991 0.5603 0.7029 2.0457 0.095 -0.1489 0.2141 0.0139 -0.0119 0.0367 -0.0282 -0.0894 -0.0639 0.3357 -0.3291 0.0355 0.3144 -0.3506 0.1222 -0.0289 -0.1165 -0.1228 0.1039 -0.1713 0.6306 -0.5838 0.0614 0.5699 -0.6179 -0.0444 -0.9843 0.8364 -0.1879 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0050781500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 55.3632 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10014705 185 18334009468015305349 10595046 47 18413106173805705589 10616163 171 18270119140474158111 10912923 1 18202283572428560675 11471102 20 18409167710217401524 12107183 9 17692536615610782665 12236239 1 18131070432794711300 13073987 5 18410296883168879361 13167823 11 18342174449610167623 13533116 47 18342734088291568267 13631057 29 18126564746388832519 13675066 3 17895202069434563753 13760787 19 18272931639382424191 14251718 22 18059575827581318101 14251764 18 18059859472471094121 14341114 176 18411427193817237121 14528608 73 18412265073006415028 15196674 1 18411419488519424463 15242433 33 18413388731051027295 15375358 24 18040438810398617194 15442244 35 18195529186056474185 15536298 74 18411982429582308811 17834072 33 18413669119168760567 1813 80 17022908921653074053 18186145 218 17603304817413950267 18222031 100 15195560200203942505 18335252 98 18334862758063962955 200 152 18273213119107633217 20279233 1 16370725933047152345 20645477 70 18342460296694871710 21054139 6 18268141135976955174 21065198 48 18342739585733298793 21267235 1 18340495486274047559 22485316 2 18411698777384031839 23402539 116 18334008423757886813 23402655 69 18342175574442920455 23559900 14 18128813040955153954 239999 70 18272939297826272838 245318 6 17027141147967614164 29717793 49 17917712353287790245 300161 21 18409161113142451101 33824 294 18334294258348111402 3421961 26 18266173925381815946 34797466 226 17417539115044351989 3545911 37 18410013251839166865 4073 2 18113907090640001331 4214541 1 18412262801290468561 42630746 31 18412262831555673782 42788 4 18412263960335630525 474 4 18113903813764479348 4990 188 17917722313886739796 5104073 3 18410013204626039627 542803 24 17489872631024615617 543358 83 18340492166443351168 59755656 215 18410863140447611254 77779 3 18411138013653353683 8272917 22 18411985724064941566 90127 26 17968665900110739865 9709674 26 18409736161992858723 9971528 1 17894916204573911756 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 332.24 12.91 1.89 0.63 3.3 0.8 0 -2.85 -0.49 -1.53 0.1 0.12 -0.01 -0.63 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 710.899 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 183.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 4 6 7 5 3 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 26 1 -0.23 10 -0.15 11 -0.15 12 -0.14 13 -0.15 14 -0.15 15 0.71 16 -0.15 17 0.28 18 0.15 19 0.15 2 -0.36 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 3 -0.57 4 0.03 5 0.08 6 -0.18 7 -0.15 8 -0.15 9 0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 4 1 2 acceptor 1 3 acceptor 6 1 5 8 9 12 15 rings 6 4 10 11 13 14 16 rings 17 0 0 0 1 1 0 0 1 1