131204 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 8 8 8 8 7 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 2 2 3 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 7 27 8 30 11 14 33 11 12 24 7 8 9 10 11 15 16 17 18 19 20 21 22 23 13 25 26 14 28 29 31 32 1 1 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 7 1 11 6 15 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 1.1437 3.2891 -0.2801 -5.0648 -0.994 2.2639 0.9239 2.0633 3.2753 2.8706 -0.174 -2.0878 -3.398 -3.8311 0.5553 1.3495 1.6907 3.4692 4.2404 2.8993 3.852 3.0313 2.2311 -0.8291 -2.1856 -1.832 1.3154 -3.3087 -4.1847 3.4692 -3.9689 -3.1024 -5.7211 -2.2261 2.1521 -1.1191 -0.2478 0.535 -0.0675 -0.8193 1.4669 -0.4776 -0.465 -0.5078 1.0294 0.3094 0.4371 -0.5996 1.8143 1.7733 -1.5559 0.0242 -0.217 -0.0019 -1.5446 -0.1516 0.9825 2.0996 0.917 -2.4755 -0.7545 0.707 2.1206 1.4842 -0.0164 0.1799 -0.448 -0.077 1.5659 -1.0108 0.1038 -0.2554 -0.5106 -0.3104 -1.3525 1.1051 0.5043 0.9079 0.6165 -0.839 -1.5196 0.4427 -1.2937 -1.3403 -1.2201 -2.3483 1.2586 1.1881 1.9367 -0.7929 0.6973 1.9671 0.475 0.8701 1.2693 0.8775 -1.1267 -1.517 -0.4345 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0002008400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 23.3404 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.68 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11543360 7 18060702810020372933 12138202 97 17968676989310350219 124424 183 17458347403293853648 12500047 106 16298677160603025307 12932764 1 17822023011731957443 13675066 3 9799694788107356599 13705890 14 16343707590926194364 13922767 16 17749665208059437104 14251717 144 18342454850539047261 14252887 29 11527946746557923308 15775835 57 17168152234075357979 16945 1 18338526239616022874 18186145 218 18260839193431083249 18915474 69 17632571673988483359 19422 9 17203618055756199045 20606313 2 18408882949200793589 21499 59 18339926020907842981 21524375 3 18410012182392329768 21639500 275 18410007753991092109 22096605 113 18410293622777193449 22892500 29 17676482848001817980 23402539 116 18200875067541424736 23402655 69 18199194996742299269 23557571 272 17274533214052439129 23598291 2 17699017180052648071 2748010 2 18121241988943947712 3060560 45 18412267216205691046 3248919 1 18340774749716855195 3286 77 18187355485467036932 53428517 58 18272650160369124487 548570 60 17022618680706225109 581208 293 18272087184245024701 633830 44 18339375088600073873 7832392 63 17839474288452981177 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 259.66 7.53 1.6 1.24 8.05 0.18 -0.12 1.22 2.43 -1.41 0.05 0.04 -0.23 -0.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 491.235 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 160.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 97 34 79 81 101 86 74 96 42 75 31 55 68 9 54 19 100 70 12 69 102 98 77 66 103 36 32 11 35 10 20 58 67 44 51 82 73 29 53 63 94 4 38 41 65 90 87 21 27 48 72 8 59 14 52 71 64 39 60 17 23 92 47 3 88 80 40 13 89 99 5 33 2 25 56 24 37 46 62 85 30 57 16 76 43 91 26 61 7 6 49 93 28 84 15 50 18 95 45 78 83 22 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.68 11 0.57 12 0.3 14 0.28 2 -0.68 24 0.37 27 0.4 3 -0.57 30 0.4 33 0.4 4 -0.68 5 -0.73 7 0.34 8 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 donor 3 6 9 10 hydrophobe 14 1 1 0 0 0 0 0 1 2