REMARK Name = BDB010088 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.936 -1.261 -0.606 0.00 0.00 +0.144 A ATOM 2 N LIG 1 -0.661 -0.913 -0.181 0.00 0.00 -0.315 N ATOM 3 C LIG 1 0.200 -1.089 -1.246 0.00 0.00 +0.129 A ATOM 4 C LIG 1 -0.636 -1.433 -2.296 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -0.226 -1.632 -3.557 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 1.089 -1.437 -3.706 0.00 0.00 +0.242 A ATOM 7 N LIG 1 1.980 -1.109 -2.741 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 1.566 -0.956 -1.472 0.00 0.00 +0.149 A ATOM 9 N LIG 1 -1.931 -1.547 -1.893 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 -4.589 -3.096 3.224 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -4.447 -2.134 2.082 0.00 0.00 -0.050 A ATOM 12 C LIG 1 -3.295 -2.157 1.283 0.00 0.00 +0.015 A ATOM 13 C LIG 1 -3.138 -1.251 0.225 0.00 0.00 +0.018 A ATOM 14 C LIG 1 -4.161 -0.338 -0.050 0.00 0.00 +0.011 A ATOM 15 C LIG 1 -5.306 -0.301 0.747 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -5.443 -1.189 1.814 0.00 0.00 +0.003 A ENDBRANCH 1 13 BRANCH 6 17 ATOM 17 C LIG 1 1.665 -1.591 -5.088 0.00 0.00 +0.375 C ATOM 18 O LIG 1 2.831 -1.419 -5.410 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 0.754 -1.954 -6.020 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 1.267 -2.015 -6.851 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 6 17 BRANCH 8 21 ATOM 21 N LIG 1 2.489 -0.661 -0.473 0.00 0.00 -0.316 N ATOM 22 H LIG 1 2.325 -1.229 0.354 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 3.923 -0.710 -0.875 0.00 0.00 +0.179 C BRANCH 23 24 ATOM 24 C LIG 1 4.511 -2.149 -0.918 0.00 0.00 +0.408 C ATOM 25 F LIG 1 4.309 -2.771 0.275 0.00 0.00 -0.169 F ATOM 26 F LIG 1 3.945 -2.926 -1.865 0.00 0.00 -0.169 F ATOM 27 F LIG 1 5.845 -2.138 -1.145 0.00 0.00 -0.169 F ENDBRANCH 23 24 BRANCH 23 28 ATOM 28 C LIG 1 4.654 0.134 0.159 0.00 0.00 +0.018 C ATOM 29 C LIG 1 5.826 1.000 -0.238 0.00 0.00 +0.006 C ATOM 30 C LIG 1 4.520 1.640 0.141 0.00 0.00 +0.006 C ENDBRANCH 23 28 ENDBRANCH 21 23 ENDBRANCH 8 21 BRANCH 2 31 ATOM 31 C LIG 1 -0.336 -0.372 1.131 0.00 0.00 +0.159 C BRANCH 31 32 ATOM 32 C LIG 1 -0.598 1.112 1.219 0.00 0.00 -0.028 A ATOM 33 C LIG 1 -1.721 1.595 1.906 0.00 0.00 +0.006 A ATOM 34 C LIG 1 -1.973 2.967 1.983 0.00 0.00 +0.013 A ATOM 35 C LIG 1 -1.104 3.888 1.380 0.00 0.00 +0.055 A ATOM 36 C LIG 1 0.020 3.406 0.696 0.00 0.00 +0.013 A ATOM 37 C LIG 1 0.271 2.033 0.618 0.00 0.00 +0.006 A BRANCH 35 38 ATOM 38 C LIG 1 -1.395 5.366 1.464 0.00 0.00 +0.417 C ATOM 39 F LIG 1 -1.576 5.789 2.747 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -0.403 6.148 0.953 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -2.528 5.713 0.793 0.00 0.00 -0.166 F ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 10