55653944 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 16 9 9 9 8 8 7 7 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 2 3 4 5 5 6 7 7 7 8 8 9 9 9 10 10 11 12 12 13 13 14 14 15 16 17 17 18 18 20 20 21 21 22 22 23 23 24 25 25 26 27 28 19 28 24 28 28 12 18 16 10 16 34 19 27 11 12 13 11 14 29 30 31 15 32 15 33 35 17 19 20 21 22 23 36 24 37 25 38 27 39 26 26 40 41 42 43 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 2 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 3.7632 -6.9491 5.81 5.1421 -3.5631 1.2314 1.676 5.5408 -1.8807 0.4479 -0.6532 -3.0578 -2.007 0.3215 -0.906 1.9904 3.3904 -4.6762 4.2666 3.8514 -5.2575 -5.2285 5.1562 -6.3911 -6.3619 -6.9434 5.9535 5.3338 -0.6231 -2.734 -3.8234 -2.957 1.171 2.4289 -1.0045 3.2059 -4.8818 -4.7799 5.5367 -6.7919 -7.8259 6.9787 6.0919 1.9773 2.3446 1.1631 3.1874 -0.5492 0.6382 -1.5412 0.9323 -1.5221 -1.959 -1.1036 -0.6075 -2.7962 -3.2331 -3.6515 -0.3094 -0.1718 0.2235 0.7957 -1.0559 0.9045 0.3287 -0.947 1.6905 1.115 1.7958 0.0551 2.2957 -0.106 0.3857 -0.9899 -3.138 -3.9104 -2.2229 -4.6437 -1.8309 0.8742 -0.1996 -1.6242 1.1971 2.4079 0.1825 2.7045 -0.6644 -1.3267 -2.0787 -2.5087 0.3599 0.739 -0.0235 1.0121 -1.0111 -0.5372 -0.4973 -0.9683 -1.5649 -1.091 -1.605 0.5658 1.0462 0.5631 0.5814 2.0154 -0.5065 1.8398 2.4834 -0.2996 2.0467 0.977 1.9544 -1.5011 -0.0818 -1.3076 -1.6561 -1.9671 -1.1287 -0.092 -2.0358 2.4202 -1.5231 2.6767 3.2394 3.0407 1.1378 2.286 -0.8278 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 0351363800000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 85.7471 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11475781 23 17203326732656881736 1200032 147 18116170998920789052 12107183 9 18200013059532953770 12342043 65 15141507040604844306 12390115 104 17988368147922177215 12422481 6 18187077326342268085 12596602 18 17385445419108006433 12616971 3 18113888395306335034 13726171 33 18053679237359441420 13782708 43 14490735850651214592 14294032 229 18058458767440474503 14840074 17 18334866038675393077 14904385 31 18339075995878959845 14931854 50 16630521792281332041 14950920 106 17095512981232951681 15183329 4 15769785619192059541 15238133 3 18272645779644849170 15338160 23 18043823193531797883 15348495 7 17167865266204942641 16992779 147 17458913772775382028 1768 23 18337116751561282204 18222031 100 11891335348281040459 21298829 104 17774436076259237641 21315759 148 15357965755612480044 21585480 29 16299528251523043363 21585481 104 14117528606319303929 21774942 28 15913044270751776626 22122407 14 18040722458740225025 23559900 14 17274548736828870934 23929065 36 17128137802402349951 249057 25 18264189469611684318 2748736 6 18131061611501864297 2838139 119 16917061123564942435 312425 54 16153427225541948897 3178227 256 17095514077504433322 38570 142 17969237779680776684 397830 11 16081088199202487877 4058900 60 18269570368302434187 4258327 124 18408884062678186853 437795 70 15984562038845427984 5104073 3 18192408957368610146 5385378 56 18059290946717167075 57724786 102 18186517730963974590 59682541 52 15625950798128586956 6034566 193 18411702127801434183 6058803 2 18120915460188368906 7970288 3 11963392934050943777 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 536.55 19.25 3.46 2.32 13.42 2.83 0.05 -19.16 3.34 0.93 -2.48 -3.31 -1.06 -3.53 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1145.114 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 299.7 Conformer RMSD 7 2012.01.18 1.2 Diverse Conformer ID List 6 2012.02.08 2 43 83 84 54 102 86 51 12 64 101 82 20 40 81 59 45 103 100 98 16 87 26 91 65 10 60 52 85 63 95 76 99 30 50 69 28 68 89 90 55 80 61 79 66 29 47 33 77 73 25 56 57 94 96 5 22 71 48 74 78 72 88 6 44 27 7 39 62 42 15 34 37 53 70 41 49 67 92 13 93 17 35 46 4 75 97 11 38 36 21 32 58 9 8 23 24 1 19 31 3 14 18 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.33 10 0.12 11 -0.15 12 0.42 13 -0.15 14 -0.15 15 -0.15 16 0.54 17 0.09 18 0.08 19 0.41 2 -0.19 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.19 25 -0.15 26 -0.15 27 0.16 28 0.91 29 0.15 3 -0.34 32 0.15 33 0.15 34 0.37 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.34 40 0.15 41 0.15 42 0.15 5 -0.36 6 -0.57 7 -0.55 8 -0.62 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 acceptor 6 18 21 22 24 25 26 rings 6 8 17 19 20 23 27 rings 6 9 10 11 13 14 15 rings 28 0 0 0 0 0 0 0 1 2