54541619 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 8 8 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 14 2 15 2 16 2 17 2 18 2 19 2 20 2 21 2 22 2 23 2 24 2 25 2 26 2 27 2 28 2 29 2 30 2 31 2 32 2 33 2 34 2 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 35 13 4 5 14 15 6 16 17 7 18 19 8 20 21 9 22 23 10 24 25 11 26 27 12 28 29 13 30 31 32 33 34 1 1 2 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 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 -6.4054 -5.3193 1.0739 2.3423 -0.2155 3.6335 -1.4833 4.8647 -2.7747 6.1846 -4.0226 7.4134 -5.2915 1.0678 1.0981 2.3393 2.3212 -0.2421 -0.2074 3.6852 3.6266 -1.4798 -1.466 4.7922 4.8731 -2.7563 -2.8165 6.2006 6.2448 -3.9769 -4.0781 7.4506 8.3251 7.407 -7.2239 -0.6008 1.3951 -0.554 0.304 0.2663 -0.5163 -0.5942 0.3938 0.2301 -0.3737 -0.6426 0.521 0.1713 -1.1321 -1.2793 0.8967 1.0166 0.9846 0.852 -1.1941 -1.138 -1.2821 -1.2129 1.0903 1.0031 0.9451 0.8249 -0.9454 -1.1015 -1.2461 -1.3121 1.0771 -0.0793 1.2413 -0.0612 0.1059 0.0569 -0.0247 -0.0757 -0.1179 -0.009 -0.0795 0.0083 -0.0972 0.1101 0.0092 0.0568 0.0568 0.9075 -0.8474 -0.9989 0.7582 0.7108 -1.0453 -0.8693 0.8943 -0.9338 0.8264 0.8529 -0.9042 0.7351 -1.0182 1.0456 -0.7078 0.9225 -0.8562 -0.8853 0.135 0.8809 0.1394 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 03403D3300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 -0.6841 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 20.355 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11315181 36 18113902680541667369 12091667 2 18343864424872974471 12714333 28 17489869341100661798 13533116 47 17676479502955719474 14123238 8 17458062659952532047 1420 363 12973886996455832608 14251764 18 18259702307177108994 14251764 46 17967532380636293963 14729087 3 18341609295874475184 15048467 5 18411981351582388792 17834076 25 18334857220959243266 20281389 69 18335136488476095376 20621476 8 18114462262597131054 20767249 213 17989205958359417448 21130983 4 18261114089055986092 22224240 67 16153706553124298906 23035841 295 9079116652815354500 23402539 116 18201714067943543583 23521765 1 18341895199004263182 33684 2 18409728460989383202 42788 4 18410856563934756869 4463277 17 18411418414935972932 8209 1 18410856568894368958 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 255.8 19.87 0.91 0.61 7.88 0.1 0 2.14 1.02 -0.53 0.01 0.08 -0.01 -0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 461.802 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 164.3 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 48 33 15 49 17 7 13 77 8 2 4 58 80 55 20 39 54 12 3 27 71 9 34 73 78 24 76 18 23 56 68 5 26 16 37 69 45 75 28 72 25 59 40 21 42 38 64 50 74 44 70 62 30 10 11 35 19 46 31 63 29 32 6 14 36 66 79 67 41 52 22 61 57 51 65 43 60 47 53 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 5 1 -0.65 11 0.06 13 0.66 2 -0.57 35 0.5 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 acceptor 1 12 hydrophobe 1 2 acceptor 3 1 2 13 anion 13 0 0 0 0 0 0 21 1 1