7048755 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 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 8 8 6 6 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 21 21 22 22 22 23 23 24 24 25 26 26 27 27 29 29 29 30 30 31 31 32 32 33 25 28 4 8 12 34 6 35 36 7 9 14 37 7 38 39 40 41 10 42 43 13 44 45 11 46 47 15 48 49 50 51 52 16 53 54 55 56 57 17 18 58 19 59 60 61 62 63 64 65 66 20 21 22 67 68 69 70 23 71 72 24 25 28 29 26 27 30 28 31 73 74 75 32 76 33 77 33 78 79 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 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 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 3 4 8 12 34 1 1 5 7 9 14 37 1 1 19 16 21 20 67 22 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 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 1.6566 4.2877 -3.1992 -3.6999 -5.5525 -4.4355 -4.8874 -2.1199 -4.5826 -0.8988 0.1714 -4.3471 -3.2851 -6.3266 0.8229 -2.4202 1.8186 1.5304 -1.1104 0.0603 -1.2342 1.4461 2.2581 2.9385 2.2537 2.9915 3.6815 3.6852 3.0445 2.9971 4.3794 3.6928 4.3832 -2.7277 -4.3884 -2.8726 -6.3023 -5.3142 -3.7755 -5.6158 -4.0546 -2.5604 -1.7861 -4.3194 -5.1056 -1.2108 -0.4657 -0.2779 0.9534 -5.1295 -3.9807 -4.7982 -3.5321 -2.7046 -6.8303 -7.0953 -5.6636 0.0526 -2.9702 -2.2404 1.3284 2.2451 2.6434 2.0447 0.818 2.2747 0.0195 -0.3417 -2.0567 -1.4347 1.924 1.4473 2.452 4.0867 2.6964 2.4656 4.9246 3.6954 4.924 2.4271 -0.4187 -3.5456 -2.2752 1.0066 -1.3057 -0.051 -3.2155 1.723 -2.4562 -2.203 -4.3583 2.2312 2.0093 -3.4573 2.9708 -3.0422 -4.3194 3.4574 3.0656 4.3419 3.4084 2.1905 1.484 1.7757 0.5621 -0.1767 0.2446 1.8456 0.1502 -1.3309 -0.9992 -1.7391 -4.1758 -2.5785 -1.7645 0.4983 -1.786 -1.0071 -0.3724 0.3828 -2.6602 -4.1713 1.0265 2.5576 -1.4741 -2.9901 -1.6044 -1.5754 -4.5449 -5.3298 -3.8521 2.8924 1.3922 2.7546 1.5011 2.5376 -4.0665 3.838 2.3114 -2.4357 -3.9229 -2.4593 -5.1621 -4.7373 -3.7392 2.4284 4.9431 5.0534 3.7438 4.0103 4.0814 2.7171 2.0588 1.0126 0.7096 -1.9262 -1.3173 -2.6346 -1.8882 1.7817 -0.5212 -1.2372 -0.1563 -0.3043 -1.0594 0.5345 0.8064 0.0038 1.0745 0.0836 0.1674 -1.019 1.6872 1.1955 2.7743 0.6412 0.6072 1.1481 -0.6032 0.6846 0.3996 1.3219 -1.0372 -1.4216 -0.4661 0.9438 2.7798 -2.7607 -0.8454 -3.1361 -2.1794 -1.2877 -2.0372 -1.7414 0.4655 0.1387 0.5153 -1.8165 -1.6234 1.371 0.9559 1.6129 1.2907 -0.3689 -0.8489 1.8776 0.6285 -0.6591 0.4329 0.9426 -0.6699 -0.2323 -0.3945 -1.6111 -1.7117 2.1733 1.5826 2.054 3.5431 3.2665 2.3544 1.1157 -0.0764 0.0859 2.0313 -0.7899 -0.4695 -1.4975 1.4671 -0.1771 3.0654 3.0404 3.4008 -3.526 -0.1177 -4.1745 -2.4713 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 006B8E3300000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 56.3803 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.618 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10794284 68 17258196993164715896 10928967 22 18336838489505231689 11285246 1 18194149406380112884 11828532 37 18339361989335235503 15001296 14 18408878534491105321 15975801 100 17973174928502887652 17138139 8 18052555278787833710 17627616 140 17977393733270538143 19311894 1 18342471339519987231 20764821 26 18335988674285336057 21133410 62 18042704805928411889 21860390 5 17764865089152175990 22121540 332 17984691488719142600 23572383 38 18059000796233319197 24941158 1 16486966328211047330 354706 35 16969969953932502109 42767 46 18337397020174278943 437795 70 18129399123728837782 463206 1 18411420583767987321 474144 1 17971757666499077819 50080093 196 17048502541339008071 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 667.39 11.45 6.7 2.54 11.6 2.13 -0.41 0.63 -4.25 4.45 2.22 -4.04 0.6 0.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1345.753 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 391 Conformer RMSD 7 2009.12.11 1.6 Diverse Conformer ID List 6 2012.02.08 3 72 44 73 125 69 21 4 142 160 64 9 63 70 140 34 124 141 52 118 152 157 129 114 148 80 1 158 35 102 71 112 95 159 132 56 2 106 126 92 134 16 110 41 11 22 162 68 59 79 6 36 20 67 10 136 147 115 135 151 65 54 58 97 75 51 144 117 150 83 37 111 12 130 104 116 76 99 7 98 165 154 77 84 46 133 143 33 94 87 8 107 96 81 93 145 85 113 29 78 149 120 25 31 30 153 39 57 138 101 156 164 17 42 146 90 5 74 47 105 131 61 163 123 167 161 103 109 88 48 60 155 50 121 38 18 139 100 108 19 45 43 91 62 24 122 13 86 15 89 23 28 166 40 49 66 55 14 82 32 26 119 137 128 127 27 53 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.57 16 0.14 19 -0.28 2 -0.57 20 -0.29 21 0.14 22 0.28 23 -0.12 24 -0.12 25 0.47 26 0.09 27 0.09 28 0.47 29 0.14 30 -0.15 31 -0.15 32 -0.15 33 -0.15 67 0.15 76 0.15 77 0.15 78 0.15 79 0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 14 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 12 hydrophobe 1 14 hydrophobe 1 2 acceptor 1 21 hydrophobe 3 15 17 18 hydrophobe 6 23 24 25 26 27 28 rings 6 26 27 30 31 32 33 rings 33 2 2 0 1 1 0 0 1 5