REMARK Name = BDB026602 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.860 -0.880 -1.165 0.00 0.00 +0.078 A ATOM 2 C LIG 1 1.313 0.457 -1.225 0.00 0.00 +0.010 A ATOM 3 C LIG 1 0.371 1.499 -1.058 0.00 0.00 +0.025 A ATOM 4 C LIG 1 0.816 2.842 -1.102 0.00 0.00 +0.012 A ATOM 5 C LIG 1 2.159 3.155 -1.300 0.00 0.00 +0.001 A ATOM 6 C LIG 1 3.086 2.136 -1.466 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -0.975 1.128 -0.870 0.00 0.00 +0.149 A ATOM 8 N LIG 1 -1.429 -0.140 -0.851 0.00 0.00 -0.236 NA ATOM 9 C LIG 1 2.669 0.804 -1.432 0.00 0.00 +0.010 A ATOM 10 C LIG 1 -0.504 -1.114 -0.993 0.00 0.00 +0.138 A ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 1.800 -1.967 -1.298 0.00 0.00 -0.190 N BRANCH 11 12 ATOM 12 S LIG 1 2.071 -2.922 0.087 0.00 0.00 +0.075 S ATOM 13 O LIG 1 0.811 -3.228 0.729 0.00 0.00 -0.150 OA ATOM 14 O LIG 1 3.006 -3.967 -0.275 0.00 0.00 -0.150 OA BRANCH 12 15 ATOM 15 C LIG 1 2.944 -1.781 1.144 0.00 0.00 +0.109 A ATOM 16 C LIG 1 4.337 -1.678 1.042 0.00 0.00 +0.031 A ATOM 17 C LIG 1 5.018 -0.780 1.864 0.00 0.00 +0.040 A ATOM 18 C LIG 1 4.306 -0.007 2.778 0.00 0.00 +0.124 A ATOM 19 F LIG 1 4.965 0.856 3.562 0.00 0.00 -0.205 F ATOM 20 C LIG 1 2.923 -0.119 2.894 0.00 0.00 +0.040 A ATOM 21 C LIG 1 2.235 -1.019 2.081 0.00 0.00 +0.031 A ENDBRANCH 12 15 ENDBRANCH 11 12 BRANCH 11 22 ATOM 22 C LIG 1 1.855 -2.673 -2.602 0.00 0.00 +0.251 C BRANCH 22 24 ATOM 23 O LIG 1 -0.013 -4.172 -2.107 0.00 0.00 -0.249 OA ATOM 24 C LIG 1 1.011 -3.917 -2.719 0.00 0.00 +0.324 C BRANCH 24 25 ATOM 25 O LIG 1 1.464 -4.767 -3.663 0.00 0.00 -0.479 OA ATOM 26 H LIG 1 0.849 -5.530 -3.618 0.00 0.00 +0.295 HD ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 11 22 ENDBRANCH 1 11 BRANCH 7 27 ATOM 27 N LIG 1 -1.985 2.102 -0.615 0.00 0.00 -0.175 N BRANCH 27 28 ATOM 28 S LIG 1 -2.210 2.450 1.035 0.00 0.00 +0.076 S ATOM 29 O LIG 1 -0.917 2.552 1.682 0.00 0.00 -0.150 OA ATOM 30 O LIG 1 -3.154 3.544 1.145 0.00 0.00 -0.150 OA BRANCH 28 31 ATOM 31 C LIG 1 -3.019 1.007 1.709 0.00 0.00 +0.109 A ATOM 32 C LIG 1 -4.418 0.958 1.759 0.00 0.00 +0.031 A ATOM 33 C LIG 1 -5.045 -0.155 2.320 0.00 0.00 +0.040 A ATOM 34 C LIG 1 -4.274 -1.193 2.837 0.00 0.00 +0.124 A ATOM 35 F LIG 1 -4.881 -2.259 3.373 0.00 0.00 -0.205 F ATOM 36 C LIG 1 -2.883 -1.137 2.814 0.00 0.00 +0.040 A ATOM 37 C LIG 1 -2.249 -0.025 2.260 0.00 0.00 +0.031 A ENDBRANCH 28 31 ENDBRANCH 27 28 BRANCH 27 38 ATOM 38 C LIG 1 -3.206 1.960 -1.443 0.00 0.00 +0.253 C BRANCH 38 39 ATOM 39 C LIG 1 -4.034 3.217 -1.517 0.00 0.00 +0.324 C ATOM 40 O LIG 1 -5.247 3.278 -1.390 0.00 0.00 -0.249 OA BRANCH 39 41 ATOM 41 O LIG 1 -3.313 4.324 -1.796 0.00 0.00 -0.479 OA ATOM 42 H LIG 1 -3.957 5.058 -1.710 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 27 38 ENDBRANCH 7 27 TORSDOF 12