REMARK Name = BDB052702 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.046 0.063 -0.329 0.00 0.00 +0.037 C ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 5.098 -1.167 0.804 0.00 0.00 -0.014 A ATOM 3 C LIG 1 4.325 -0.362 1.654 0.00 0.00 +0.012 A ATOM 4 C LIG 1 3.024 0.056 1.313 0.00 0.00 -0.046 A ATOM 5 C LIG 1 2.281 0.930 2.289 0.00 0.00 +0.044 C ATOM 6 C LIG 1 2.470 -0.336 0.074 0.00 0.00 -0.040 A ATOM 7 C LIG 1 3.240 -1.155 -0.770 0.00 0.00 +0.005 A ATOM 8 C LIG 1 4.529 -1.560 -0.413 0.00 0.00 +0.009 A BRANCH 2 10 ATOM 9 C LIG 1 7.480 -0.688 1.535 0.00 0.00 +0.128 A ATOM 10 C LIG 1 6.458 -1.600 1.186 0.00 0.00 +0.024 A ATOM 11 C LIG 1 6.762 -2.976 1.210 0.00 0.00 +0.012 A ATOM 12 C LIG 1 8.026 -3.435 1.582 0.00 0.00 +0.001 A ATOM 13 C LIG 1 9.011 -2.525 1.950 0.00 0.00 +0.004 A ATOM 14 C LIG 1 8.738 -1.157 1.935 0.00 0.00 +0.046 A BRANCH 9 15 ATOM 15 O LIG 1 7.170 0.652 1.525 0.00 0.00 -0.491 OA BRANCH 15 16 ATOM 16 C LIG 1 8.150 1.534 0.969 0.00 0.00 +0.231 C BRANCH 16 17 ATOM 17 C LIG 1 8.264 1.403 -0.549 0.00 0.00 +0.069 C BRANCH 17 18 ATOM 18 C LIG 1 6.966 1.777 -1.265 0.00 0.00 +0.163 C BRANCH 18 20 ATOM 19 C LIG 1 6.965 0.450 -3.233 0.00 0.00 +0.193 C ATOM 20 O LIG 1 7.152 1.749 -2.685 0.00 0.00 -0.383 OA ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 9 15 ENDBRANCH 2 10 ENDBRANCH 1 6 BRANCH 1 21 ATOM 21 C LIG 1 0.094 -1.107 0.026 0.00 0.00 +0.044 C BRANCH 21 22 ATOM 22 C LIG 1 -1.373 -0.746 -0.026 0.00 0.00 -0.047 A ATOM 23 C LIG 1 -2.192 -1.234 -1.048 0.00 0.00 +0.007 A ATOM 24 C LIG 1 -3.547 -0.894 -1.088 0.00 0.00 +0.046 A ATOM 25 C LIG 1 -4.105 -0.067 -0.112 0.00 0.00 +0.121 A ATOM 26 C LIG 1 -3.293 0.422 0.910 0.00 0.00 +0.046 A ATOM 27 C LIG 1 -1.936 0.084 0.953 0.00 0.00 +0.007 A BRANCH 25 28 ATOM 28 O LIG 1 -5.439 0.182 -0.271 0.00 0.00 -0.489 OA BRANCH 28 29 ATOM 29 C LIG 1 -6.078 0.988 0.723 0.00 0.00 +0.270 C BRANCH 29 30 ATOM 30 C LIG 1 -7.564 1.092 0.382 0.00 0.00 +0.270 C BRANCH 30 31 ATOM 31 O LIG 1 -8.197 -0.159 0.702 0.00 0.00 -0.486 OA BRANCH 31 32 ATOM 32 C LIG 1 -9.523 -0.139 0.343 0.00 0.00 +0.157 A ATOM 33 C LIG 1 -10.498 0.258 1.267 0.00 0.00 +0.084 A ATOM 34 CL LIG 1 -10.079 0.755 2.868 0.00 0.00 -0.080 Cl ATOM 35 C LIG 1 -11.851 0.254 0.912 0.00 0.00 +0.027 A ATOM 36 C LIG 1 -12.250 -0.175 -0.361 0.00 0.00 -0.047 A ATOM 37 C LIG 1 -13.698 -0.147 -0.752 0.00 0.00 +0.044 C ATOM 38 C LIG 1 -11.274 -0.590 -1.276 0.00 0.00 +0.027 A ATOM 39 C LIG 1 -9.921 -0.589 -0.921 0.00 0.00 +0.084 A ATOM 40 CL LIG 1 -8.774 -1.157 -2.084 0.00 0.00 -0.080 Cl ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 21 22 ENDBRANCH 1 21 BRANCH 1 41 ATOM 41 C LIG 1 0.879 0.492 -1.813 0.00 0.00 +0.086 C BRANCH 41 42 ATOM 42 N LIG 1 1.782 1.574 -2.207 0.00 0.00 -0.329 NA ATOM 43 H LIG 1 1.503 1.944 -3.112 0.00 0.00 +0.118 HD ATOM 44 H LIG 1 1.715 2.340 -1.542 0.00 0.00 +0.118 HD ENDBRANCH 41 42 ENDBRANCH 1 41 TORSDOF 16