2963529 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 16 8 8 8 8 8 8 7 7 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 6 -1 9 1 1 1 1 1 4 5 5 6 7 8 8 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 24 25 25 26 26 27 28 29 29 29 2 3 8 11 13 23 29 9 9 12 13 19 27 28 14 15 16 17 18 19 30 20 31 21 32 22 33 25 26 24 24 34 23 35 23 36 37 27 38 28 39 40 41 42 43 44 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 2 1 1 1 1 1 2 1 2 1 1 2 1 2 1 1 1 1 1 1 2 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 44 0.6097 0.3883 0.9708 -2.148 -0.5001 5.4351 4.3115 -0.7597 4.5238 -5.1343 1.905 -0.6923 -1.9691 2.6879 2.1033 -0.2029 -1.1171 -3.0716 3.7071 3.1227 -0.1384 -1.0526 -0.5632 3.9245 -3.1162 -4.0278 -4.168 -5.0388 0.0106 2.5029 1.4836 0.1205 -1.4987 3.2902 0.2502 -1.3849 4.7086 -2.3704 -4.0043 -4.2633 -5.824 -0.0101 1.0554 -0.6263 -2.1372 -3.5577 -1.6547 -3.1055 4.3548 1.2599 1.5751 -1.2164 0.9372 0.574 -1.6564 0.2093 -1.8929 -0.562 -2.3873 0.8608 0.9509 -1.0334 -0.1841 -2.0095 2.2539 2.344 2.9954 -0.908 -0.6884 -0.5986 0.1173 0.2031 4.9561 -0.0059 -3.2417 0.2961 0.4537 -2.5719 2.695 2.9162 -0.6425 -1.0257 -0.8647 0.4264 0.5802 6.0403 4.6776 4.7419 1.2357 1.0359 2.5561 0.2054 0.5185 -0.9299 0.9295 0.6371 -0.1301 -1.2283 0.1258 0.6069 0.1689 0.4405 -1.0302 -0.5254 1.7092 -0.3178 -0.4334 -1.9043 -0.5551 1.6793 0.5472 -1.6058 -1.6506 0.5733 -2.0561 0.0683 -0.6703 1.3551 -1.2835 -1.396 2.5973 -2.8183 -1.4665 2.5411 -2.3104 -2.3613 1.6239 -3.0918 0.7153 -0.5187 -0.8451 -1.5352 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002D384900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 103.5231 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.934 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 104564 63 17981880848981861131 10498660 4 18408043991769031266 10675989 125 18046329852362160373 10838868 49 17175966506612866440 10871710 139 18195543501509831017 10906281 52 18265912413344375736 11112241 14 17200216333972686912 11578080 2 14347516850235239620 12035759 4 18192151486626135535 12160290 23 17696459690553070961 12788726 201 18267859489175022581 13149001 5 18190744339291712867 13642711 20 18191841548669124340 13681431 1 18200018668485227141 13911987 19 18260557752713780518 140371 6 18340219599282124932 14068700 675 17686014398255502330 14251757 17 18115014234730611053 14713325 29 16597325645651622181 14790565 3 18196376905923374105 14840074 17 17703800231663648053 14955137 171 18266484107967139899 15081414 286 18340497728442050977 15210252 30 18334570222633874501 15324884 4 17769101477732312354 15664445 248 18339911684418240064 17876694 64 17319820921015768498 18785283 64 17975428111470069401 19765921 60 17530961380301956243 20600515 1 18268688641085315171 20715895 44 17968082089105380597 21285901 2 17774160085422533191 2132832 1 17901368023037075018 22907989 373 17840302221030339349 23419403 2 17103998140082163035 23558518 356 18047201756276780618 23559900 14 18271527619295934856 26353 1 18271792519793299413 3298306 158 17473268051182935132 34934 24 18411696603893599607 394222 165 17168136798031942650 46194498 28 18123176073126843983 465052 167 12175331565605359151 469060 322 17096392621053409633 57307002 19 18054487365552902960 70251023 43 18127975196073525919 7226269 152 18261669363602117080 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 550.5 8.61 4.58 1.81 0.96 5.13 0.05 -0.72 -4.23 0.34 0.46 -0.14 -0.47 0.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1182.738 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 302.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 21 36 60 22 45 54 48 12 71 52 66 51 16 3 57 67 39 49 56 2 47 17 63 37 70 11 15 53 18 35 31 64 10 25 69 7 65 28 33 4 14 29 20 58 23 34 19 5 41 59 8 43 6 68 55 26 27 40 13 61 50 9 44 32 38 42 30 46 24 62 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 41 1 1.45 10 -0.62 11 -0.01 12 0.2 13 0.72 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.09 19 0.13 2 -0.65 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 0.16 28 0.16 29 0.28 3 -0.65 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 5 -0.36 6 -0.52 7 -0.52 8 -0.57 9 0.91 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 10 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 anion 1 7 acceptor 6 10 18 25 26 27 28 rings 6 11 14 15 19 20 24 rings 6 12 16 17 21 22 23 rings 29 0 0 0 0 0 0 0 1 1