21660 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 8 8 8 8 8 8 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 2 2 3 3 4 4 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 16 17 17 18 18 19 19 20 20 13 17 14 18 15 19 16 20 13 14 8 9 13 21 10 14 22 11 23 24 12 25 26 12 27 28 29 30 17 19 31 18 20 32 33 34 35 36 37 38 39 40 1 1 1 1 1 1 1 1 2 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 1 7 8 9 13 21 3 1 8 7 10 14 22 3 1 15 3 17 19 31 3 1 16 4 18 20 32 3 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 -2.4531 2.3577 -5.4021 5.6501 -2.5936 1.8555 -0.7585 0.4385 -0.6885 0.8279 -0.3171 0.953 -2.0351 1.6187 -3.999 4.2231 -3.6668 3.5184 -4.6477 5.1186 -0.8072 0.1693 -1.6486 0.049 1.7753 0.0689 -0.1685 -1.1347 1.1604 1.8063 -3.3588 3.7132 -4.4703 -3.5342 4.1739 3.214 -4.801 -4.4622 5.1855 5.2343 0.4402 0.6513 2.4994 2.1273 -1.6974 -0.8373 -1.073 -0.6705 -2.5125 -1.7366 -3.5305 -3.13 -0.8438 -0.3177 2.2188 2.1375 0.7966 1.0837 2.6125 1.7823 -0.429 0.2453 -2.802 -2.5762 -1.4723 -1.7634 -4.5101 -3.6583 -3.8578 -3.1625 2.9321 3.0907 0.1294 0.6744 0.2215 1.497 1.8553 3.6081 0.7472 2.5043 -0.0366 0.0164 0.2558 -0.052 0.8282 -1.6772 -0.605 0.2686 -1.1234 1.2983 -0.0486 0.6895 0.1525 -0.5951 0.3374 0.0827 0.6327 -0.7004 -0.9578 1.2339 -1.4953 0.8148 -1.5693 -1.9323 1.7835 2.0903 -0.5181 0.6684 1.4824 0.0017 0.8376 0.0939 0.2974 1.7138 -0.8742 -1.6687 -1.7157 -1.3392 1.5427 2.0318 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000549C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 28.1031 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.374 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11135609 201 18202007629480757553 12107183 9 18335126576271611248 12293681 160 17831831896988321295 12293681 25 11886799918571639452 12390115 104 18340220664243915408 12769317 202 18272927202570989920 12788726 201 17611766882092135062 12930653 34 18260555549607067523 13103583 49 12613034938252446901 13134695 92 17543906807201361687 13140716 1 18261954050761074442 13955234 65 18049169873869915051 13965767 371 17967809397226143500 14123255 52 18410576175748477801 14142880 1 18261385710976592063 14178000 22 18411138077682490598 14178342 30 17822583788690753555 14251764 38 17910945074448183592 14251764 75 18341624685075139233 15061688 2 18413390934036823876 15534591 1 18340768242509462326 16120349 189 18333725827673945397 17834072 32 18412826901768020280 17980427 26 18339633448173873374 19784866 34 18412544280245830393 20238998 120 17474104302911550306 20645477 56 18057898024477114306 212916 134 18340194297977496072 21304253 13 17832135031542848674 21304303 282 18198601401886212582 21401589 2 18271534185862860049 23402539 116 17980194515340209758 23559900 14 18123751950620888115 2838139 119 18272925042418659108 3459 39 18268973397644211560 394222 165 18337106752872305347 5104073 3 18187654548819992153 56616090 46 18411426120344412830 6327066 14 18409443691725992181 67856867 119 18193552277646505955 77188 2 17329146871258474883 7808743 9 18411417353651887153 9981440 41 18335421279220118459 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 376.37 10.23 4.19 1.15 1.91 1.59 0.09 -16.08 -1.12 -1.1 -0.16 0.35 0.24 0.46 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 766.69 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 216 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 100 67 49 119 71 107 3 129 22 53 79 78 44 8 23 18 10 30 85 103 38 72 73 84 115 43 110 106 2 7 6 55 108 96 41 62 69 12 17 51 118 81 98 15 124 36 75 54 21 121 5 57 113 68 91 70 61 42 16 86 92 83 101 76 28 131 29 89 97 19 65 58 48 63 126 32 64 114 74 4 82 56 117 123 11 128 45 99 33 59 77 27 116 111 90 60 9 94 47 93 104 14 122 25 26 109 40 105 39 112 87 95 24 50 52 127 80 120 31 102 20 130 66 125 34 37 13 46 35 88 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 22 1 -0.43 13 0.66 14 0.66 15 -0.05 16 -0.05 17 0.38 18 0.38 19 -0.05 2 -0.43 20 -0.05 3 -0.3 31 0.1 32 0.1 37 0.1 38 0.1 39 0.1 4 -0.3 40 0.1 5 -0.57 6 -0.57 7 0.06 8 0.06 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 10.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 5 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 6 7 8 9 10 11 12 rings 20 4 0 4 0 0 0 0 1 1