54654970 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 17 16 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 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 2 2 2 2 3 3 4 4 5 6 7 7 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 21 21 21 22 22 23 25 25 26 26 27 28 29 29 29 30 30 31 31 32 32 33 33 34 34 34 35 35 36 36 37 8 9 12 31 14 17 18 23 20 24 30 34 13 20 21 24 29 54 27 58 14 15 38 18 39 16 40 41 17 42 43 19 44 45 46 24 47 48 22 49 50 51 23 25 26 27 52 28 53 28 55 30 56 57 59 60 32 33 35 61 36 62 63 64 65 37 66 37 67 1 2 2 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 2 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 13 10 15 14 38 2 1 14 3 13 18 39 1 1 17 3 16 19 44 1 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 0.6634 -4.6138 3.044 0.3795 -2.3866 5.3875 3.5025 -4.6653 -5.7044 -0.3362 4.2277 -4.2991 0.6522 1.8296 1.1922 2.1484 2.8362 1.5195 4.1868 -1.4945 -0.089 -1.6821 -0.7487 4.679 -2.8628 -0.9961 -3.097 -2.1667 4.5478 3.5184 -3.1266 -3.0268 -2.0544 2.5551 -1.8549 -0.8822 -0.7826 0.1328 2.0549 0.3723 1.7374 1.6114 2.8878 2.1957 1.4262 2.3719 4.9497 4.1325 -0.2624 -0.7573 0.9424 -3.5999 -0.2845 3.6251 -2.3469 5.5398 4.5862 -4.5889 3.7759 2.5231 -3.8478 -2.1073 2.5811 2.808 1.546 -1.7905 -0.0543 4.3883 1.1749 -1.9475 -2.4206 -4.2047 0.2168 1.786 0.0967 2.128 -3.52 1.9684 0.5126 -2.439 -2.5015 -2.435 -1.2644 -0.8188 -1.8245 -0.1755 -3.3637 -4.831 -2.1119 -1.6815 0.6601 -1.3892 -0.5341 -0.2313 0.1944 2.9856 3.0334 2.0806 3.4164 1.4585 1.7831 4.1301 2.1721 3.5079 -1.4806 -3.5536 -2.392 -3.3663 -0.411 -1.5708 -0.0949 -0.7358 -1.968 -0.9384 0.4632 -4.7685 -5.5917 -5.1348 -1.7544 -0.2047 2.2351 1.0909 2.7703 3.9445 1.0911 3.8338 3.2328 3.9171 0.4214 0.802 2.5451 1.9536 5.1699 1.6739 1.528 0.401 0.4994 -1.997 -0.1702 -0.4338 -2.2116 1.3706 0.3253 0.7231 0.5598 -1.1578 0.9772 -0.0305 2.4147 2.6417 1.3483 -1.3722 1.6293 -0.0552 1.3198 -0.8127 -1.7598 0.4659 -0.6167 -2.5175 -1.3592 -2.3084 -0.4153 -1.5296 0.7186 0.3296 1.3582 -3.2708 0.5798 1.6084 1.2193 0.8542 -0.2431 3.1413 2.6142 3.0733 3.3924 0.8281 -1.2586 -2.0477 1.8276 2.5198 2.3976 0.9073 1.1225 0.0925 -3.2695 1.3329 -2.8961 -0.827 0.1104 -1.9573 -2.2324 -1.1148 -0.1757 1.6759 -3.7526 -4.0142 -2.8829 0.2695 2.1065 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0341F7FA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 103.9896 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.921 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12156800 1 17552404172098960747 14279260 333 18411978088535897900 14289585 56 17678735623379903412 14840074 17 18131064884451774513 15001296 14 18410568526654914392 15264996 19 17538876940809163717 15297060 5 18060702801493560456 15975801 100 18119261567151239524 16067690 210 18271811280231930420 19319366 153 18261102002295140810 20764821 26 17904476651583412560 22121540 332 16409347344156777867 3493558 16 18342461387954239862 35225 105 17106279532241414829 463206 1 18340484560109894896 469060 322 16081645698521163963 50150288 127 17109656162658244860 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 711.13 8.95 6.44 2.69 1.56 0.3 1.2 -6.66 0.02 -0.57 -2.12 1.37 -0.09 -2.74 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1484.971 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 402.9 Conformer RMSD 7 2011.09.13 1.2 Diverse Conformer ID List 6 2012.02.08 1 116 133 51 63 66 142 87 104 32 59 141 60 35 154 96 136 85 29 139 102 82 7 125 57 105 140 45 86 152 127 122 67 3 121 118 16 149 73 58 110 97 134 159 98 72 109 107 158 126 53 12 84 113 37 19 148 71 21 128 111 93 33 146 129 161 61 95 18 40 145 65 70 74 46 20 162 144 55 153 99 94 76 5 114 8 81 68 91 119 25 9 80 147 88 89 106 39 112 49 31 38 64 135 27 2 62 92 155 43 30 131 14 115 124 75 151 120 150 79 6 10 36 156 108 34 52 28 41 100 24 103 90 123 11 117 69 143 160 44 132 77 54 50 23 130 157 101 17 42 137 22 56 48 83 138 26 47 15 4 13 78 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 44 1 -0.18 10 -0.66 11 -0.73 12 -0.76 13 0.3 14 0.28 17 0.28 18 0.28 19 0.06 2 1.45 20 0.54 21 0.3 22 0.09 23 0.08 24 0.57 25 -0.15 26 -0.15 27 0.2 28 -0.15 29 0.3 3 -0.56 30 0.28 31 -0.01 32 -0.15 33 -0.15 34 0.28 35 -0.15 36 -0.15 37 0.18 4 -0.36 5 -0.57 52 0.15 53 0.15 54 0.37 55 0.15 58 0.42 6 -0.57 61 0.15 62 0.15 66 0.15 67 0.15 7 -0.56 8 -0.65 9 -0.65 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 11 donor 1 12 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 6 22 23 25 26 27 28 rings 6 3 13 14 15 16 17 rings 6 31 32 33 35 36 37 rings 37 3 3 0 0 0 0 0 1 2