REMARK Name = BDB031418 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.638 -1.131 0.050 0.00 0.00 -0.016 A ATOM 2 C LIG 1 3.229 0.211 0.009 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.902 0.486 -0.279 0.00 0.00 +0.045 A ATOM 4 C LIG 1 1.249 1.791 -0.412 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -0.095 1.562 -0.647 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -0.385 0.139 -0.817 0.00 0.00 +0.192 C ATOM 7 O LIG 1 1.840 2.852 -0.358 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.955 -0.504 -0.523 0.00 0.00 +0.019 A ATOM 9 C LIG 1 1.335 -1.835 -0.504 0.00 0.00 +0.009 A ATOM 10 C LIG 1 2.669 -2.140 -0.208 0.00 0.00 +0.007 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -0.818 -0.199 -2.261 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -1.915 -1.048 -2.511 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -2.300 -1.369 -3.816 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -1.588 -0.854 -4.895 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -2.064 -1.246 -6.500 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -0.492 -0.024 -4.680 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -0.106 0.296 -3.375 0.00 0.00 +0.010 A ENDBRANCH 6 11 BRANCH 1 19 ATOM 18 C LIG 1 6.117 -0.431 0.218 0.00 0.00 +0.046 C ATOM 19 C LIG 1 5.072 -1.542 0.383 0.00 0.00 +0.085 C ATOM 20 C LIG 1 5.145 -2.104 1.807 0.00 0.00 +0.046 C BRANCH 19 21 ATOM 21 O LIG 1 5.464 -2.591 -0.514 0.00 0.00 -0.385 OA ATOM 22 H LIG 1 5.229 -2.299 -1.412 0.00 0.00 +0.211 HD ENDBRANCH 19 21 ENDBRANCH 1 19 BRANCH 6 23 ATOM 23 O LIG 1 -1.442 -0.219 0.074 0.00 0.00 -0.344 OA BRANCH 23 24 ATOM 24 C LIG 1 -1.167 -0.587 1.416 0.00 0.00 +0.124 C ATOM 25 C LIG 1 -2.491 -0.950 2.087 0.00 0.00 +0.063 C ATOM 26 C LIG 1 -2.167 -0.845 3.564 0.00 0.00 +0.117 C ATOM 27 C LIG 1 -1.338 0.427 3.645 0.00 0.00 +0.034 C ATOM 28 C LIG 1 -0.574 0.499 2.323 0.00 0.00 +0.034 C BRANCH 26 29 ATOM 29 O LIG 1 -3.335 -0.741 4.354 0.00 0.00 -0.392 OA ATOM 30 H LIG 1 -3.869 -1.538 4.201 0.00 0.00 +0.210 HD ENDBRANCH 26 29 ENDBRANCH 23 24 ENDBRANCH 6 23 BRANCH 5 31 ATOM 31 C LIG 1 -1.002 2.645 -1.010 0.00 0.00 +0.166 C BRANCH 31 32 ATOM 32 C LIG 1 -2.417 2.528 -0.486 0.00 0.00 +0.059 A ATOM 33 N LIG 1 -2.639 2.891 0.804 0.00 0.00 -0.257 NA ATOM 34 C LIG 1 -3.901 2.761 1.283 0.00 0.00 +0.131 A ATOM 35 C LIG 1 -4.964 2.291 0.531 0.00 0.00 +0.059 A ATOM 36 CL LIG 1 -6.533 2.146 1.211 0.00 0.00 -0.082 Cl ATOM 37 C LIG 1 -4.731 1.938 -0.791 0.00 0.00 +0.023 A ATOM 38 C LIG 1 -3.442 2.060 -1.311 0.00 0.00 +0.026 A ENDBRANCH 31 32 ENDBRANCH 5 31 TORSDOF 8