REMARK Name = BDB021241 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.260 -1.536 -2.993 0.00 0.00 +0.159 A ATOM 2 N LIG 1 1.419 -1.261 -2.312 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 1.033 -0.822 -1.127 0.00 0.00 +0.151 A ATOM 4 N LIG 1 -0.345 -0.811 -1.022 0.00 0.00 -0.270 N ATOM 5 C LIG 1 -1.023 -0.383 0.138 0.00 0.00 +0.202 A ATOM 6 N LIG 1 -0.332 0.046 1.158 0.00 0.00 -0.223 NA ATOM 7 C LIG 1 1.043 0.046 1.064 0.00 0.00 +0.126 A ATOM 8 C LIG 1 1.772 -0.374 0.007 0.00 0.00 +0.043 A ATOM 9 C LIG 1 -0.846 -1.262 -2.222 0.00 0.00 +0.134 A ENDROOT BRANCH 8 10 ATOM 10 C LIG 1 3.252 -0.305 0.075 0.00 0.00 -0.013 A ATOM 11 C LIG 1 3.982 0.244 -0.992 0.00 0.00 +0.010 A ATOM 12 C LIG 1 5.378 0.306 -0.952 0.00 0.00 +0.028 A ATOM 13 C LIG 1 6.053 -0.179 0.169 0.00 0.00 +0.098 A ATOM 14 C LIG 1 5.352 -0.756 1.230 0.00 0.00 +0.028 A ATOM 15 C LIG 1 3.957 -0.816 1.179 0.00 0.00 +0.010 A BRANCH 13 16 ATOM 16 S LIG 1 7.837 -0.115 0.219 0.00 0.00 +0.091 S ATOM 17 O LIG 1 8.259 -1.162 1.138 0.00 0.00 -0.161 OA ATOM 18 O LIG 1 8.287 -0.154 -1.165 0.00 0.00 -0.161 OA BRANCH 16 19 ATOM 19 C LIG 1 8.127 1.529 0.944 0.00 0.00 +0.526 C ATOM 20 F LIG 1 7.603 2.532 0.182 0.00 0.00 -0.150 F ATOM 21 F LIG 1 9.452 1.810 1.096 0.00 0.00 -0.150 F ATOM 22 F LIG 1 7.561 1.656 2.180 0.00 0.00 -0.150 F ENDBRANCH 16 19 ENDBRANCH 13 16 ENDBRANCH 8 10 BRANCH 1 24 ATOM 23 N LIG 1 0.245 -2.428 -5.427 0.00 0.00 -0.189 NA ATOM 24 C LIG 1 0.276 -2.030 -4.336 0.00 0.00 +0.121 C ENDBRANCH 1 24 BRANCH 5 25 ATOM 25 N LIG 1 -2.401 -0.424 0.151 0.00 0.00 -0.310 N ATOM 26 H LIG 1 -2.848 -1.086 -0.474 0.00 0.00 +0.149 HD BRANCH 25 27 ATOM 27 C LIG 1 -3.142 -0.235 1.387 0.00 0.00 +0.143 C BRANCH 27 28 ATOM 28 C LIG 1 -4.600 -0.078 1.071 0.00 0.00 +0.012 A ATOM 29 C LIG 1 -5.132 1.113 0.585 0.00 0.00 +0.005 A ATOM 30 C LIG 1 -4.480 2.424 0.351 0.00 0.00 +0.080 C ATOM 31 C LIG 1 -5.591 3.115 -0.441 0.00 0.00 +0.234 C ATOM 32 O LIG 1 -6.852 2.471 -0.147 0.00 0.00 -0.491 OA ATOM 33 C LIG 1 -6.487 1.230 0.303 0.00 0.00 +0.124 A ATOM 34 C LIG 1 -7.370 0.184 0.483 0.00 0.00 +0.049 A ATOM 35 C LIG 1 -6.857 -1.026 0.950 0.00 0.00 +0.042 A ATOM 36 C LIG 1 -5.490 -1.148 1.233 0.00 0.00 +0.129 A ATOM 37 F LIG 1 -5.031 -2.329 1.670 0.00 0.00 -0.205 F ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 5 25 TORSDOF 7