REMARK Name = BDB013343 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.501 4.364 -0.688 0.00 0.00 +0.021 C ATOM 2 C LIG 1 -1.429 2.835 -0.913 0.00 0.00 +0.055 C ATOM 3 C LIG 1 0.043 2.416 -0.823 0.00 0.00 +0.223 C ATOM 4 O LIG 1 0.932 3.196 -1.169 0.00 0.00 -0.275 OA ATOM 5 N LIG 1 0.334 1.137 -0.349 0.00 0.00 -0.289 N ATOM 6 C LIG 1 -0.694 0.088 -0.137 0.00 0.00 +0.114 C ATOM 7 C LIG 1 -2.137 0.630 0.128 0.00 0.00 +0.045 C ATOM 8 C LIG 1 -2.173 2.156 0.246 0.00 0.00 +0.026 C ENDROOT BRANCH 6 9 ATOM 9 C LIG 1 -0.720 -0.963 -1.254 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.229 -2.244 -0.969 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -1.276 -3.236 -1.952 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -0.815 -2.959 -3.235 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -0.875 -4.176 -4.449 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.305 -1.701 -3.540 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.256 -0.709 -2.556 0.00 0.00 +0.007 A ENDBRANCH 6 9 BRANCH 7 16 ATOM 16 C LIG 1 -2.793 -0.008 1.351 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -2.248 0.132 2.638 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -2.863 -0.472 3.735 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -2.171 -0.295 5.300 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -4.028 -1.217 3.572 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.584 -1.356 2.302 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.973 -0.755 1.199 0.00 0.00 +0.004 A ENDBRANCH 7 16 BRANCH 5 23 ATOM 23 C LIG 1 1.722 0.910 0.133 0.00 0.00 +0.095 C BRANCH 23 24 ATOM 24 C LIG 1 1.765 1.157 1.634 0.00 0.00 +0.011 C ATOM 25 C LIG 1 1.848 2.565 2.174 0.00 0.00 +0.006 C ATOM 26 C LIG 1 3.030 1.644 2.297 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 2.410 -0.427 -0.256 0.00 0.00 +0.128 C BRANCH 27 28 ATOM 28 N LIG 1 1.876 -1.594 0.484 0.00 0.00 -0.188 NA ATOM 29 H LIG 1 1.945 -1.528 1.500 0.00 0.00 +0.148 HD BRANCH 28 30 ATOM 30 S LIG 1 2.406 -3.115 -0.025 0.00 0.00 +0.065 S ATOM 31 O LIG 1 2.414 -3.157 -1.468 0.00 0.00 -0.153 OA ATOM 32 O LIG 1 1.719 -4.096 0.783 0.00 0.00 -0.153 OA BRANCH 30 33 ATOM 33 C LIG 1 4.118 -3.268 0.432 0.00 0.00 +0.144 A ATOM 34 S LIG 1 4.514 -2.822 2.040 0.00 0.00 -0.057 S ATOM 35 C LIG 1 6.148 -3.183 1.785 0.00 0.00 +0.080 A ATOM 36 CL LIG 1 7.276 -2.961 3.060 0.00 0.00 -0.076 Cl ATOM 37 C LIG 1 6.421 -3.636 0.521 0.00 0.00 +0.030 A ATOM 38 C LIG 1 5.234 -3.686 -0.270 0.00 0.00 +0.038 A ENDBRANCH 30 33 ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 5 23 BRANCH 2 39 ATOM 39 C LIG 1 -1.955 2.503 -2.320 0.00 0.00 +0.136 C BRANCH 39 40 ATOM 40 C LIG 1 -3.391 2.893 -2.530 0.00 0.00 +0.306 C ATOM 41 O LIG 1 -4.364 2.312 -2.079 0.00 0.00 -0.251 OA BRANCH 40 42 ATOM 42 O LIG 1 -3.532 3.999 -3.280 0.00 0.00 -0.481 OA ATOM 43 H LIG 1 -4.501 4.138 -3.337 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 2 39 TORSDOF 11