25321068 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 45 46 47 48 49 50 51 52 53 54 55 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 17 18 19 19 19 19 20 21 21 22 4 35 23 55 23 5 6 24 7 25 26 8 27 28 9 29 30 31 32 33 10 34 13 36 12 14 37 38 15 39 40 16 41 42 23 43 44 18 45 20 46 18 21 47 48 49 20 22 50 51 52 22 53 54 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 4 1 6 5 24 2 1 9 7 34 10 13 36 1 1 15 12 45 18 17 49 1 1 16 13 46 20 19 52 1 1 21 17 53 22 19 54 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 45 46 47 48 49 50 51 52 53 54 55 4.039 -3.3685 -3.0459 4.129 3.0243 5.515 1.598 6.6373 0.5467 0.0063 -2.8218 -3.0784 0.3089 -3.4918 -2.4418 -0.9039 -0.3681 -1.2341 0.1141 -0.9605 -0.577 -0.3622 -3.2644 4.0007 3.1692 3.126 5.6394 5.6132 1.4816 1.4281 6.6289 6.551 7.6081 0.2077 4.1236 -0.7315 -3.1783 -1.7424 -2.7707 -4.1602 0.6055 1.1776 -3.1008 -4.574 -2.9962 -1.7689 -0.5174 0.6758 -0.8548 0.819 0.7092 -1.8837 -0.8876 -0.5396 -3.2351 0.6494 -3.293 -3.2494 -0.7122 -1.5361 -1.2443 -1.0592 -0.4205 -1.9052 -1.7504 -0.3407 1.1681 -0.6855 -1.1699 1.9728 0.1513 2.4565 2.5469 2.3758 1.476 3.6317 3.597 -2.6588 -0.7403 -1.4995 -2.5873 -1.2209 -2.2879 -0.0137 -1.0771 0.6103 -0.3993 -0.8576 -2.7585 0.6758 -2.4906 -0.6902 -0.5349 1.5198 1.3493 -1.1854 -0.0918 -0.8454 -0.9993 2.0808 -0.3472 1.5007 2.4592 3.1195 1.8248 2.7335 1.9728 4.5766 4.4963 -4.261 -0.4048 0.832 -1.4126 -0.8159 -0.138 -0.4344 -0.4463 -1.0531 0.2132 1.432 -1.3327 -1.2167 2.4455 -0.2319 -2.3105 2.7437 -0.9857 -2.2076 1.982 2.533 -0.0754 1.249 -0.3646 -1.9035 0.9502 -0.4371 0.6553 -0.7545 -0.1429 -1.5297 -0.6856 -2.1442 -0.7984 -0.3724 0.5637 1.7389 -2.3106 -1.3199 -0.2259 -1.2584 3.3765 2.1523 0.7386 -0.2366 -3.2389 3.1745 -0.476 -1.3244 -3.0503 1.3528 2.8329 2.8298 -0.5157 1.833 0.7455 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01825E6C00000004 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 17.251 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.579 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11045515 52 18341055219544890706 12054548 360 18338504313887260455 12156800 1 17824791590785677064 12717326 25 12107776399328268632 12788726 201 17770768023205266485 13947920 24 18342167831112855470 14114207 22 15872294364161280429 14123250 116 17977947878224634220 14251757 17 18338219549129319636 14932701 244 18343018870356264664 20397935 3 17689107324722183977 21095088 737 18410859841886840940 21304303 282 17554319225086218970 23352939 185 18267030625053776835 23419403 2 17987785453444492008 469060 322 17532963560984737305 57307002 85 17055225720225202442 6287921 2 17691678305220498891 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 455.72 8.76 4.59 2.7 19.32 0.91 1.44 -4.84 -5.87 -5.16 -0.07 -1.72 1.36 0.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 861.263 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 279.8 Conformer RMSD 7 2009.12.11 1.6 Diverse Conformer ID List 6 2012.02.08 4 34 95 39 37 22 103 12 88 56 8 41 28 5 76 11 74 54 62 2 48 32 47 67 18 94 25 20 1 86 101 106 102 50 30 17 73 70 46 43 35 78 82 105 104 87 49 75 81 31 77 42 100 64 27 66 71 79 68 60 65 91 72 51 40 90 93 26 29 21 63 96 99 107 89 36 57 9 59 33 52 84 98 80 97 38 53 13 10 83 85 14 92 55 3 24 58 45 61 15 7 19 16 44 69 6 23 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.68 10 -0.29 12 0.14 13 0.28 14 0.06 15 -0.29 16 -0.29 17 0.28 18 -0.29 19 0.28 2 -0.65 20 -0.29 21 -0.29 22 -0.29 23 0.66 3 -0.57 34 0.15 35 0.4 36 0.15 4 0.28 45 0.15 46 0.15 49 0.15 52 0.15 53 0.15 54 0.15 55 0.5 7 0.14 9 -0.29 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 14 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 8 hydrophobe 3 2 3 23 anion 4 11 12 14 15 hydrophobe 23 1 1 0 4 4 0 0 1 1