5353666 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 56 8 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 3 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 20 21 21 21 22 22 22 23 23 23 5 6 11 45 24 56 24 6 7 25 8 26 9 27 28 10 29 12 30 11 31 15 32 13 33 14 34 35 16 36 37 18 38 39 17 40 41 21 42 43 19 44 20 46 22 47 48 49 50 51 23 52 53 24 54 55 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 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 5 1 6 7 25 3 1 6 1 5 8 26 3 1 11 2 10 15 32 3 1 8 6 29 10 31 11 2 1 9 7 30 12 33 13 2 1 18 15 44 19 46 20 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 55 56 0.3043 -4.1406 5.9736 4.0367 0.5444 -0.8276 0.9319 -1.4419 0.7621 -2.1176 -2.7284 -0.0825 -0.2385 -1.6404 -2.1779 -2.0121 -3.4273 -0.6843 0.1666 1.6561 -3.8179 2.4075 3.9302 4.6235 1.1199 -1.5444 0.3858 1.9917 -1.3234 1.3749 -2.246 -2.5526 -0.6952 -0.0333 0.504 -1.6911 -2.3778 -2.4786 -2.6392 -1.2932 -1.9574 -4.1461 -3.4914 -0.2946 -4.4779 -0.2231 1.935 1.9816 -3.8382 -3.115 -4.8164 2.1079 2.0908 4.2641 4.2407 6.4134 -0.1445 -2.4327 -0.2566 0.8951 0.3258 -0.0787 1.753 -1.2802 2.3756 -1.372 -2.6254 3.3826 4.004 3.8111 -2.9116 2.3376 2.1926 -3.0851 -2.3241 -2.5081 0.7313 -1.2668 -1.3911 -0.1318 -0.3214 0.7088 2.3426 1.84 -2.1899 1.9669 -0.4638 -3.4865 3.7926 5.0776 3.6007 4.3287 4.2919 -2.1172 -3.8285 1.8614 1.8055 2.6876 2.6877 -3.8891 -2.2795 -1.5272 -3.3683 -2.7408 0.227 0.202 0.6513 -0.3997 -1.047 -1.61 -2.21 0.5688 -3.6732 -0.3903 0.6366 0.3404 -2.3407 -2.7961 -2.2539 -2.205 -0.8896 -1.0487 -0.4851 -0.623 0.7348 1.3217 0.9177 1.5145 2.0746 0.8965 1.6006 1.5839 2.229 1.087 1.1121 0.6563 -1.6979 -3.0053 -3.002 -2.5248 -2.7902 -0.0902 -0.4639 -1.141 -1.4219 0.648 1.4346 2.2875 0.6664 1.6131 1.3055 2.1923 0.5584 1.4112 3.0505 0.2766 -1.2896 2.2292 0.963 2.6051 1.2588 2.8802 2.6701 1.691 0.0633 2.1322 0.4539 0.3402 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0051B0C200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 9.7684 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.73 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11112662 9 17773030852457784897 12156800 1 18127439824067500356 12539773 59 16397956253527126014 13615921 28 18124312963364022335 35225 105 17486464063015571721 3524813 1 17752462503338383106 469060 322 16950281793450680594 4742675 86 18188752991058907602 539174 4 17171272755766108475 58250162 1 16749077543820719897 6438718 38 17988912337178394122 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 470.43 7.16 5.41 3.19 9.27 2.13 -2.75 -0.8 5.24 -4.19 1.91 -1.14 0.27 -2.71 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 900.007 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 287.3 Conformer RMSD 7 2009.12.11 1.6 Diverse Conformer ID List 6 2012.02.08 1 35 79 54 16 142 62 100 36 102 33 63 64 83 108 139 48 32 84 11 43 31 129 18 51 44 47 9 77 21 133 37 14 45 12 78 101 90 81 135 56 112 58 85 4 72 50 55 143 25 95 39 70 53 86 75 27 120 61 127 13 82 24 93 138 132 8 52 23 89 65 110 122 96 88 30 109 68 22 17 121 140 94 57 106 42 29 40 116 60 92 69 146 6 124 91 67 28 76 38 74 128 34 125 113 80 3 115 144 20 99 103 26 41 73 49 59 98 111 7 117 10 105 123 46 104 97 107 15 66 141 136 114 130 71 145 131 126 134 137 87 118 19 5 2 119 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.3 10 -0.29 11 0.42 12 -0.29 13 0.14 15 0.14 18 -0.29 19 -0.29 2 -0.68 20 0.14 23 0.06 24 0.66 25 0.1 26 0.1 29 0.15 3 -0.65 30 0.15 31 0.15 33 0.15 4 -0.57 44 0.15 45 0.4 46 0.15 5 -0.05 56 0.5 6 0.09 7 0.23 8 -0.19 9 -0.29 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 9 1 1 acceptor 1 2 acceptor 1 2 donor 1 21 hydrophobe 1 3 acceptor 1 4 acceptor 3 3 4 24 anion 4 19 20 22 23 hydrophobe 5 12 13 14 16 17 hydrophobe 24 3 0 3 3 3 0 0 1 1