11954062 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 8 8 8 8 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 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 5 6 12 51 22 54 22 6 7 23 9 24 8 25 26 10 27 28 11 29 15 30 31 12 32 13 33 14 34 35 16 36 37 20 40 41 17 38 39 18 42 43 19 44 45 21 46 47 48 49 50 22 52 53 1 1 1 1 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 1 7 6 23 2 1 6 1 5 9 24 1 1 12 2 13 11 33 2 1 9 6 29 11 32 12 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 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 4.6717 4.353 -7.6571 -6.1603 3.7972 4.8089 2.3674 1.7518 4.3239 0.2887 3.9307 3.4421 2.0295 0.9496 -0.3194 -0.4571 -1.5361 -2.9389 -4.0258 -1.7838 -5.4147 -6.4211 3.9695 5.6951 2.2148 1.8159 2.3274 1.831 4.2931 -0.2846 0.2158 3.9687 3.437 1.7511 2.0421 0.9593 1.1833 -0.4646 -0.7069 0.2353 -0.2347 -1.5386 -1.2795 -3.1795 -2.9443 -4.0438 -3.7535 -1.9019 -2.1986 -2.3721 5.2217 -5.7332 -5.3998 -8.3053 -2.1669 3.7592 0.4945 -0.8644 -1.8014 -0.8395 -1.7076 -3.081 0.3468 -2.9702 1.5014 2.6892 3.0872 2.024 -4.3475 2.4904 1.4278 1.8879 0.853 -4.2432 1.2762 0.1841 -2.2523 -0.6537 -1.082 -1.231 -3.578 -3.7154 0.2575 -2.459 -2.3557 1.5986 2.49 4.011 3.3581 1.7391 1.1225 2.7769 3.3913 -4.8529 -4.9704 1.1553 0.5193 2.8223 2.1137 0.6587 -0.0962 -3.6514 -5.2391 -3.7713 3.4906 2.1775 1.4808 -0.2199 0.1152 0.3029 -0.5801 0.4593 -0.9602 -0.4081 -0.5838 -0.2834 0.3192 0.1467 -0.2415 0.5392 0.0897 0.3357 0.4099 -0.0469 0.1923 -0.2131 0.092 0.8057 -0.3748 -0.116 -1.9277 -1.0059 0.3023 -1.4029 0.5075 -1.1751 1.4025 -0.6365 1.0522 -1.3244 1.6171 0.6142 -0.9749 1.3948 -0.2408 -1.1058 0.527 1.209 -0.4882 1.2549 -0.3667 0.3088 -1.2865 1.1721 -0.3878 1.719 0.9899 0.0122 0.6487 0.1593 -1.4507 -0.4016 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00B6678E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 11.5941 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.655 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10049733 57 18190197826837744475 10316853 100 18410013234268998554 10864689 126 18265902354536295655 13402501 40 18408325471325604411 13533116 47 18202563990448476641 1361 2 18410011035425117329 15110567 62 18338238154674119977 152267 14 16969703291655007627 15483637 11 18122343755409098223 19427546 62 18195525024677328240 20028762 73 18272931570594811134 20645477 70 18408319978168558024 21197605 99 18270401723367606935 21304304 249 18337666418103984010 338550 245 18335986483925640957 3882209 13 16963758275734442795 437795 96 18190472730266760627 484989 97 18337122227797922530 5047190 2 18201140136202436783 5283384 97 18342730789561473965 5309563 4 18196091045420894892 6025842 7 18412265077681976388 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 429.27 14.82 6.05 0.77 27.01 4.72 -0.02 -4.18 -1.84 -4.02 1.21 -0.11 0.2 1.57 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 813.303 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 264.8 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 9 14 75 17 19 39 31 25 81 22 64 50 10 38 35 30 73 4 27 3 23 55 63 69 51 71 6 60 53 12 47 80 77 40 49 43 8 76 54 52 59 36 78 70 56 2 85 67 79 11 46 48 83 37 34 7 5 86 33 18 24 20 62 74 72 84 58 15 57 82 13 32 28 26 16 42 61 21 44 65 29 66 68 41 45 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.3 11 -0.29 12 0.42 2 -0.68 21 0.06 22 0.66 23 0.1 24 0.1 29 0.15 3 -0.65 32 0.15 4 -0.57 5 -0.05 51 0.4 54 0.5 6 0.09 7 0.09 9 -0.19 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 14.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 2 donor 1 20 hydrophobe 1 3 acceptor 1 4 acceptor 3 3 4 22 anion 4 7 8 10 15 hydrophobe 22 3 3 0 1 1 0 0 1 1