REMARK Name = BDB010054 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.908 -1.640 -0.486 0.00 0.00 +0.144 A ATOM 2 N LIG 1 0.898 -0.730 -0.759 0.00 0.00 -0.315 N ATOM 3 C LIG 1 -0.300 -1.414 -0.791 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.066 -2.732 -0.576 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -0.791 -3.762 -0.556 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -2.054 -3.382 -0.778 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -2.503 -2.123 -0.993 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.640 -1.089 -0.991 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.410 -2.858 -0.395 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 5.696 0.843 1.680 0.00 0.00 +0.044 C ATOM 11 C LIG 1 5.186 -0.111 0.640 0.00 0.00 -0.050 A ATOM 12 C LIG 1 3.818 -0.413 0.567 0.00 0.00 +0.015 A ATOM 13 C LIG 1 3.334 -1.328 -0.380 0.00 0.00 +0.018 A ATOM 14 C LIG 1 4.243 -1.977 -1.224 0.00 0.00 +0.011 A ATOM 15 C LIG 1 5.606 -1.694 -1.147 0.00 0.00 +0.001 A ATOM 16 C LIG 1 6.076 -0.764 -0.220 0.00 0.00 +0.003 A ENDBRANCH 1 13 BRANCH 6 17 ATOM 17 C LIG 1 -3.081 -4.485 -0.776 0.00 0.00 +0.375 C ATOM 18 O LIG 1 -2.878 -5.679 -0.627 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 -4.348 -4.041 -0.959 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 -4.884 -4.860 -0.935 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 6 17 BRANCH 8 21 ATOM 21 N LIG 1 -2.096 0.206 -1.203 0.00 0.00 -0.324 N ATOM 22 H LIG 1 -1.494 0.918 -0.820 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 -3.507 0.486 -0.939 0.00 0.00 +0.072 C ATOM 24 C LIG 1 -3.955 1.590 -1.899 0.00 0.00 +0.028 C BRANCH 23 25 ATOM 25 C LIG 1 -3.647 0.958 0.489 0.00 0.00 +0.009 C ATOM 26 C LIG 1 -4.941 0.755 1.238 0.00 0.00 +0.005 C ATOM 27 C LIG 1 -3.720 -0.031 1.627 0.00 0.00 +0.005 C ENDBRANCH 23 25 ENDBRANCH 21 23 ENDBRANCH 8 21 BRANCH 2 28 ATOM 28 C LIG 1 1.097 0.671 -1.109 0.00 0.00 +0.159 C BRANCH 28 29 ATOM 29 C LIG 1 0.726 1.658 -0.019 0.00 0.00 -0.025 A ATOM 30 C LIG 1 0.450 1.295 1.310 0.00 0.00 +0.045 A ATOM 31 C LIG 1 0.104 2.264 2.252 0.00 0.00 +0.142 A ATOM 32 F LIG 1 -0.160 1.872 3.506 0.00 0.00 -0.204 F ATOM 33 C LIG 1 0.031 3.607 1.898 0.00 0.00 +0.076 A ATOM 34 CL LIG 1 -0.402 4.803 3.056 0.00 0.00 -0.081 Cl ATOM 35 C LIG 1 0.311 3.989 0.588 0.00 0.00 +0.023 A ATOM 36 C LIG 1 0.658 3.021 -0.361 0.00 0.00 +0.007 A ENDBRANCH 28 29 ENDBRANCH 2 28 TORSDOF 8