REMARK Name = BDB000317 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.983 -0.809 -0.217 0.00 0.00 -0.011 A ATOM 2 C LIG 1 -1.020 0.109 0.247 0.00 0.00 +0.036 A ATOM 3 C LIG 1 0.346 -0.211 0.303 0.00 0.00 +0.079 A ATOM 4 N LIG 1 1.330 0.729 0.722 0.00 0.00 -0.265 N ATOM 5 C LIG 1 2.675 0.365 0.761 0.00 0.00 +0.268 C ATOM 6 C LIG 1 2.970 -1.154 0.610 0.00 0.00 +0.208 C ATOM 7 O LIG 1 2.025 -1.937 -0.120 0.00 0.00 -0.470 OA ATOM 8 C LIG 1 2.990 -1.736 2.039 0.00 0.00 +0.071 C ATOM 9 O LIG 1 3.571 1.186 0.979 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 0.737 -1.488 -0.107 0.00 0.00 +0.144 A ATOM 11 C LIG 1 -0.202 -2.406 -0.586 0.00 0.00 +0.048 A ATOM 12 C LIG 1 -1.552 -2.069 -0.644 0.00 0.00 +0.012 A ENDROOT BRANCH 6 13 ATOM 13 C LIG 1 4.295 -1.343 -0.150 0.00 0.00 +0.010 A ATOM 14 C LIG 1 4.326 -1.112 -1.542 0.00 0.00 +0.046 A ATOM 15 C LIG 1 5.509 -1.258 -2.264 0.00 0.00 +0.127 A ATOM 16 F LIG 1 5.503 -1.037 -3.585 0.00 0.00 -0.205 F ATOM 17 C LIG 1 6.689 -1.627 -1.640 0.00 0.00 +0.076 A ATOM 18 C LIG 1 6.672 -1.847 -0.272 0.00 0.00 +0.127 A ATOM 19 F LIG 1 7.804 -2.202 0.350 0.00 0.00 -0.205 F ATOM 20 C LIG 1 5.500 -1.708 0.474 0.00 0.00 +0.046 A ENDBRANCH 6 13 BRANCH 1 22 ATOM 21 C LIG 1 -4.369 -0.919 0.603 0.00 0.00 +0.056 A ATOM 22 C LIG 1 -3.404 -0.432 -0.276 0.00 0.00 +0.043 A ATOM 23 C LIG 1 -3.890 0.476 -1.219 0.00 0.00 +0.129 A ATOM 24 N LIG 1 -5.172 0.858 -1.296 0.00 0.00 -0.199 NA ATOM 25 C LIG 1 -6.017 0.304 -0.430 0.00 0.00 +0.214 A ATOM 26 N LIG 1 -5.672 -0.555 0.527 0.00 0.00 -0.219 NA BRANCH 23 27 ATOM 27 N LIG 1 -3.038 1.106 -2.136 0.00 0.00 -0.343 N ATOM 28 H LIG 1 -3.620 1.668 -2.754 0.00 0.00 +0.144 HD ATOM 29 H LIG 1 -2.480 0.434 -2.652 0.00 0.00 +0.144 HD ENDBRANCH 23 27 BRANCH 25 30 ATOM 30 N LIG 1 -7.341 0.684 -0.495 0.00 0.00 -0.327 N ATOM 31 H LIG 1 -7.777 0.552 0.407 0.00 0.00 +0.145 HD ATOM 32 H LIG 1 -7.415 1.598 -0.918 0.00 0.00 +0.145 HD ENDBRANCH 25 30 BRANCH 21 34 ATOM 33 C LIG 1 -4.480 -3.299 1.399 0.00 0.00 +0.010 C ATOM 34 C LIG 1 -4.052 -1.876 1.728 0.00 0.00 +0.053 C ENDBRANCH 21 34 ENDBRANCH 1 22 BRANCH 4 35 ATOM 35 C LIG 1 0.997 2.134 0.954 0.00 0.00 +0.114 C BRANCH 35 36 ATOM 36 C LIG 1 0.953 2.935 -0.350 0.00 0.00 +0.028 C BRANCH 36 37 ATOM 37 C LIG 1 0.634 4.405 -0.087 0.00 0.00 +0.115 C BRANCH 37 38 ATOM 38 C LIG 1 0.586 5.206 -1.370 0.00 0.00 +0.390 C ATOM 39 F LIG 1 0.300 6.500 -1.108 0.00 0.00 -0.171 F ATOM 40 F LIG 1 1.768 5.170 -2.019 0.00 0.00 -0.171 F ATOM 41 F LIG 1 -0.364 4.737 -2.205 0.00 0.00 -0.171 F ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 4 35 TORSDOF 9