15051727 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 8 8 8 8 8 8 8 7 7 7 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 2 2 3 3 4 4 5 5 6 6 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 15 16 16 17 18 18 19 20 20 21 21 22 23 25 25 25 26 26 26 27 27 27 28 28 28 9 13 13 37 18 24 19 41 23 25 23 26 24 11 12 31 14 17 24 42 43 12 13 29 14 30 15 32 33 16 18 34 17 19 20 35 36 22 21 38 22 23 39 40 27 44 45 28 46 47 48 49 50 51 52 53 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 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11 8 12 13 29 3 1 12 8 11 14 30 3 1 13 1 2 11 15 3 1 15 13 16 18 34 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 41 42 43 44 45 46 47 48 49 50 51 52 53 2.2736 4.1568 2.6174 0.4524 -3.7199 -4.1761 3.8534 2.5572 0.8782 2.8394 2.2694 1.1714 2.7261 0.5661 2.1812 0.6846 0.0782 2.8821 -0.0981 -1.3018 -2.0694 -1.4689 -3.5364 3.1643 -5.0879 -4.0082 -5.1737 -4.7113 2.3741 0.4863 2.6886 -0.5135 0.9843 2.3887 3.9631 2.5083 4.4593 -1.7746 -2.0639 -4.0036 1.3844 3.1633 2.2647 -5.5692 -5.6051 -4.4389 -2.9525 -6.2152 -4.6552 -4.6853 -4.6098 -5.7761 -4.2964 -0.6716 -1.2148 1.717 0.7356 1.5366 -0.6906 3.5628 -3.6018 -0.866 3.4396 -2.6338 -3.1777 -1.1914 -2.2429 -0.2568 -0.0317 -0.3378 1.1164 0.4552 -0.1488 0.3435 0.6438 0.5454 2.9593 1.8191 -1.7099 2.8663 -2.9651 -3.0102 -3.917 -4.5285 -2.4134 -2.4354 -0.7453 1.0093 1.7674 -1.0288 -0.381 1.021 0.9223 0.4767 4.3471 2.9018 2.1906 0.9125 -1.38 -1.9536 3.1096 3.7818 2.5123 -3.7695 -2.7712 -3.3039 -1.3267 -0.0349 -0.2015 3.1681 -0.645 0.0177 0.4029 -0.9345 -1.3784 -1.657 0.1231 -0.7665 -0.0557 -1.7741 1.0717 0.8965 -0.3393 1.0474 1.9525 -0.4938 0.5622 1.7829 0.3843 -0.4126 -0.9091 0.995 -1.999 0.5242 1.1319 -0.3769 -0.5305 -1.8538 -2.7698 2.0317 1.1891 1.8458 0.8693 -1.4457 2.6111 1.3033 3.2075 -1.9746 -2.2971 0.0021 -1.2405 1.9469 1.1477 -2.2267 -1.6955 -2.913 1.2582 0.3579 -0.4309 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00E5ABCF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 89.3474 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.576 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11578080 2 18410586080528813209 12160290 23 14320400918051927313 12633257 1 15720782731633322720 13224815 77 17203613666336597891 133893 2 18055382208839520672 13583140 156 18410855421985523215 14787075 74 17843973773675677159 15183329 4 15768627778880318921 16945 1 18270414784510613194 17349148 13 15625357053802907063 17980427 26 17531507872298726224 20645477 70 17703783679144590383 21304303 282 17624665223444422860 21709351 56 18412260623109008230 21860390 5 18113051636534767452 22393880 68 18339658805174900916 23419403 2 16692126165727392130 23557571 272 18186242810254972537 23559900 14 18340484457008917723 3472631 163 17968363581979826589 350125 39 18196943373423037374 44802255 64 17831042452472369284 46194498 28 18335146375611818349 7399639 24 18263932214414062741 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 520.2 9.08 4.23 1.92 10.88 0.46 -0.65 3.58 2.26 -2.08 2.01 0.32 0.57 2.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1110.127 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 285.9 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 55 11 38 37 45 9 50 51 21 41 40 22 56 26 24 6 28 57 18 46 19 14 53 47 4 2 31 43 52 30 15 58 34 27 44 10 48 36 59 5 49 12 16 17 33 54 20 13 42 32 3 60 7 23 39 29 25 8 35 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.26 10 -0.8 11 -0.04 12 -0.04 13 0.65 14 0.46 15 0.14 16 -0.14 17 0.1 18 0.28 19 0.08 2 -0.68 20 -0.15 21 -0.14 22 -0.15 23 0.7 24 0.78 25 0.28 26 0.28 29 0.1 3 -0.43 30 0.1 31 0.36 37 0.4 38 0.15 39 0.15 4 -0.53 41 0.45 42 0.37 43 0.37 5 -0.56 6 -0.56 7 -0.57 8 -0.68 9 -0.49 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 10 donor 1 2 acceptor 1 2 donor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 1 8 donor 6 1 9 13 15 16 17 rings 6 16 17 19 20 21 22 rings 7 1 8 9 11 12 13 14 rings 28 4 0 4 0 0 0 0 1 6