REMARK Name = BDB025753 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.226 -1.084 0.093 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.565 0.152 -0.103 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.820 0.199 -0.298 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.591 -0.977 -0.321 0.00 0.00 +0.022 A ATOM 5 C LIG 1 0.912 -2.192 -0.135 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.588 -3.352 -0.153 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.467 -2.254 0.070 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -4.723 -1.151 3.538 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.330 -1.621 2.130 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -5.367 -1.316 1.112 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -6.675 -1.892 1.424 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.930 -1.718 -0.257 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -5.290 -0.570 -1.210 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -3.417 -2.069 -0.394 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.615 -1.076 0.333 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -2.948 -0.978 1.777 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 3.045 -0.927 -0.537 0.00 0.00 +0.021 A ATOM 18 C LIG 1 3.953 -1.709 0.149 0.00 0.00 +0.124 A ATOM 19 N LIG 1 5.294 -1.676 -0.029 0.00 0.00 -0.222 NA ATOM 20 C LIG 1 5.784 -0.821 -0.941 0.00 0.00 +0.218 A ATOM 21 N LIG 1 4.989 -0.021 -1.666 0.00 0.00 -0.222 NA ATOM 22 C LIG 1 3.655 -0.089 -1.449 0.00 0.00 +0.124 A BRANCH 20 23 ATOM 23 N LIG 1 7.147 -0.790 -1.157 0.00 0.00 -0.295 N ATOM 24 C LIG 1 7.989 -1.472 -0.172 0.00 0.00 +0.136 C ATOM 25 C LIG 1 9.468 -1.285 -0.543 0.00 0.00 +0.179 C ATOM 26 O LIG 1 9.884 0.090 -0.581 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 8.820 0.999 -0.909 0.00 0.00 +0.179 C ATOM 28 C LIG 1 7.732 0.387 -1.808 0.00 0.00 +0.136 C ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 2 29 ATOM 29 N LIG 1 -1.400 1.287 -0.119 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -2.383 1.040 -0.013 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -1.050 2.606 -0.274 0.00 0.00 +0.251 C ATOM 32 O LIG 1 0.069 3.079 -0.417 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -2.201 3.523 -0.261 0.00 0.00 +0.074 A ATOM 34 C LIG 1 -2.775 3.916 0.953 0.00 0.00 +0.054 A ATOM 35 CL LIG 1 -2.200 3.344 2.479 0.00 0.00 -0.083 Cl ATOM 36 C LIG 1 -3.861 4.797 0.958 0.00 0.00 +0.021 A ATOM 37 C LIG 1 -4.372 5.287 -0.244 0.00 0.00 +0.003 A ATOM 38 C LIG 1 -3.801 4.894 -1.455 0.00 0.00 +0.021 A ATOM 39 C LIG 1 -2.715 4.013 -1.467 0.00 0.00 +0.054 A ATOM 40 CL LIG 1 -2.083 3.542 -3.004 0.00 0.00 -0.083 Cl ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 5