263729 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 8 8 8 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 1 2 2 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 15 5 8 16 32 16 5 6 17 18 19 20 7 21 11 12 9 10 14 22 15 23 24 25 26 27 28 29 14 15 16 30 31 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 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 -1.0143 4.5965 4.7516 -3.3229 -1.869 -3.5939 -4.0428 0.2375 0.8538 0.8787 -4.2938 -4.3499 2.7784 2.1287 2.1534 4.108 -3.994 -3.5504 -1.7244 -1.6627 -3.3814 0.3958 0.3946 -5.342 -4.0746 -3.6609 -3.8815 -3.9854 -5.4314 2.6015 2.623 5.4929 1.3362 -1.4174 -0.3453 1.4071 1.6093 -0.0114 -1.0257 0.8605 1.2292 0.0155 -2.4255 -0.8061 -0.1017 0.7466 -0.4673 -0.6042 1.7304 2.0504 2.6514 0.9527 -0.2249 1.9109 -0.2712 -2.7005 -2.5273 -3.1365 -1.5943 0.1407 -0.8518 1.0484 -1.1251 -1.7513 -0.8298 -0.6162 1.382 -0.1359 0.2729 -0.5576 0.2059 -0.5383 0.6519 -1.4368 -0.2788 1.663 0.0512 0.9477 -1.1411 0.3599 0.6656 -0.9956 0.5807 1.1286 -1.6044 1.362 -2.3662 -0.1245 -1.3467 0.2617 2.2635 2.0667 1.8281 1.8787 -1.867 -0.3983 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0004063100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 42.3301 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.504 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 10015593774751807379 11046707 91 18186237325249426085 11370993 144 16988295170292453575 12363563 72 18335144249771681859 12500047 106 18191297183503773325 12633257 1 17846508062331173123 13675066 3 17703501108861593684 14123255 352 11167940247239982987 14123260 362 10879994657764283355 14178342 30 18199484181385571393 1420 369 18261396671707127707 14251764 38 9798820688906330930 14252887 29 17418095382444859556 14576447 43 16443067213832798408 15209294 21 13686295764263648705 15239154 128 10015859894750715362 17834072 32 10015868678275710611 17834072 33 18186807997823220740 18186145 218 12973891411592912677 18785283 64 18056183899125366832 18915474 69 17168148952778326923 193927 3 18113627806528868155 200 152 16153426117034080764 20279233 1 18131351882629612789 20621476 91 18269257118635357002 20645477 56 9295285071495722629 20671657 53 17386011706039844445 21713013 43 15358264921986959243 221357 26 12685090406550386943 22646028 28 18040155128056518929 231179 274 9007054664962507876 23402539 116 16660642912833611972 23402655 69 13118268275030666031 23557571 272 18197219139924521212 23559900 14 18409719682045094889 25 1 11819268941075917389 26918003 58 18060136531583380825 32948 21 8935005901746527760 4028521 119 8070032164206036271 59345606 119 18410012139220974327 602551 16 18410292523323808858 7495541 125 18410570704535376696 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 311.66 10.38 1.81 1.29 0.03 0.35 -0.16 6.01 -2.74 -1.8 0.08 0.13 0.1 0.47 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 635.585 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 181.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 72 40 21 11 35 18 86 27 84 6 24 17 49 13 79 12 88 2 25 78 83 26 70 50 4 44 37 87 62 61 29 73 3 75 16 80 7 34 56 69 81 38 43 51 8 54 19 28 57 60 66 39 23 30 20 32 59 74 65 76 48 36 85 9 10 45 82 63 67 41 5 47 42 33 71 31 53 14 64 46 15 58 22 55 68 77 52 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.36 10 -0.15 11 0.14 12 0.14 13 0.09 14 -0.15 15 -0.15 16 0.63 2 -0.65 21 0.15 22 0.15 23 0.15 3 -0.57 30 0.15 31 0.15 32 0.5 4 0.14 5 0.28 6 -0.29 7 -0.28 8 0.08 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 3 2 3 16 anion 3 7 11 12 hydrophobe 6 8 9 10 13 14 15 rings 16 0 0 0 0 0 0 0 1 1