REMARK Name = BDB023550 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.755 -0.565 -1.023 0.00 0.00 -0.008 A ATOM 2 C LIG 1 2.213 0.550 -0.350 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.845 0.598 -0.142 0.00 0.00 +0.048 A ATOM 4 C LIG 1 0.058 1.623 0.550 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.256 1.208 0.520 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -1.437 -0.056 -0.189 0.00 0.00 +0.195 C ATOM 7 O LIG 1 0.536 2.613 1.069 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.021 -0.404 -0.564 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.487 -1.496 -1.227 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -0.317 -2.483 -1.638 0.00 0.00 -0.205 F ATOM 11 C LIG 1 1.863 -1.582 -1.456 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -2.323 0.105 -1.437 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.953 0.974 -2.487 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -2.769 1.140 -3.610 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.968 0.442 -3.703 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -4.984 0.668 -5.072 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -4.355 -0.427 -2.688 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -3.538 -0.594 -1.566 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 4.263 -0.689 -1.261 0.00 0.00 +0.116 C ATOM 20 C LIG 1 4.844 0.553 -1.948 0.00 0.00 +0.052 C BRANCH 19 25 ATOM 21 C LIG 1 6.554 -0.430 3.237 0.00 0.00 +0.172 C ATOM 22 N LIG 1 5.838 -0.871 2.065 0.00 0.00 -0.274 N ATOM 23 N LIG 1 5.383 -2.133 2.003 0.00 0.00 -0.180 NA ATOM 24 C LIG 1 4.776 -2.192 0.817 0.00 0.00 +0.141 A ATOM 25 C LIG 1 4.838 -0.968 0.101 0.00 0.00 +0.025 A ATOM 26 C LIG 1 5.548 -0.137 0.951 0.00 0.00 +0.114 A ENDBRANCH 19 25 BRANCH 19 27 ATOM 27 O LIG 1 4.532 -1.790 -2.136 0.00 0.00 -0.379 OA ATOM 28 H LIG 1 5.495 -1.925 -2.117 0.00 0.00 +0.211 HD ENDBRANCH 19 27 ENDBRANCH 1 19 BRANCH 6 29 ATOM 29 O LIG 1 -2.032 -0.995 0.707 0.00 0.00 -0.345 OA BRANCH 29 30 ATOM 30 C LIG 1 -1.256 -1.434 1.816 0.00 0.00 +0.198 C BRANCH 30 31 ATOM 31 C LIG 1 -2.181 -2.064 2.825 0.00 0.00 +0.090 C ATOM 32 C LIG 1 -1.748 -3.269 3.617 0.00 0.00 +0.040 C ATOM 33 C LIG 1 -2.791 -3.411 2.542 0.00 0.00 +0.040 C BRANCH 31 34 ATOM 34 O LIG 1 -3.038 -1.143 3.523 0.00 0.00 -0.386 OA ATOM 35 H LIG 1 -2.545 -0.644 4.196 0.00 0.00 +0.210 HD ENDBRANCH 31 34 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 6 29 BRANCH 5 36 ATOM 36 C LIG 1 -2.354 1.946 1.136 0.00 0.00 +0.187 C BRANCH 36 37 ATOM 37 C LIG 1 -3.200 2.743 0.163 0.00 0.00 +0.146 A ATOM 38 N LIG 1 -4.510 2.426 0.066 0.00 0.00 -0.237 NA ATOM 39 C LIG 1 -5.230 3.103 -0.857 0.00 0.00 +0.134 A ATOM 40 C LIG 1 -4.704 4.084 -1.663 0.00 0.00 +0.077 A ATOM 41 CL LIG 1 -5.645 4.913 -2.824 0.00 0.00 -0.080 Cl ATOM 42 C LIG 1 -3.370 4.352 -1.472 0.00 0.00 +0.134 A ATOM 43 N LIG 1 -2.596 3.702 -0.574 0.00 0.00 -0.237 NA ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 10