REMARK Name = BDB013433 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.725 -0.521 1.644 0.00 0.00 -0.013 A ATOM 2 C LIG 1 -0.519 -1.159 2.873 0.00 0.00 +0.045 A ATOM 3 CL LIG 1 -1.694 -2.215 3.572 0.00 0.00 -0.083 Cl ATOM 4 C LIG 1 0.668 -0.959 3.582 0.00 0.00 +0.020 A ATOM 5 C LIG 1 1.663 -0.120 3.074 0.00 0.00 +0.006 A ATOM 6 C LIG 1 1.487 0.540 1.850 0.00 0.00 -0.039 A ATOM 7 C LIG 1 0.295 0.317 1.144 0.00 0.00 +0.010 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 -1.965 -0.710 0.799 0.00 0.00 +0.145 C BRANCH 8 9 ATOM 9 N LIG 1 -2.583 0.591 0.438 0.00 0.00 -0.175 NA ATOM 10 C LIG 1 -3.561 1.069 1.432 0.00 0.00 +0.132 C BRANCH 9 11 ATOM 11 S LIG 1 -2.949 0.841 -1.196 0.00 0.00 +0.061 S ATOM 12 O LIG 1 -1.803 0.411 -1.974 0.00 0.00 -0.153 OA ATOM 13 O LIG 1 -3.473 2.182 -1.343 0.00 0.00 -0.153 OA BRANCH 11 17 ATOM 14 C LIG 1 -8.079 -0.337 -1.342 0.00 0.00 +0.044 C ATOM 15 C LIG 1 -6.656 -0.773 -1.534 0.00 0.00 -0.049 A ATOM 16 C LIG 1 -5.601 0.114 -1.289 0.00 0.00 +0.032 A ATOM 17 C LIG 1 -4.280 -0.299 -1.499 0.00 0.00 +0.106 A ATOM 18 C LIG 1 -4.001 -1.574 -2.000 0.00 0.00 +0.028 A ATOM 19 C LIG 1 -5.052 -2.453 -2.256 0.00 0.00 +0.002 A ATOM 20 C LIG 1 -6.371 -2.055 -2.023 0.00 0.00 +0.003 A ENDBRANCH 11 17 ENDBRANCH 9 11 ENDBRANCH 8 9 ENDBRANCH 1 8 BRANCH 6 21 ATOM 21 C LIG 1 2.603 1.445 1.320 0.00 0.00 +0.060 C BRANCH 21 22 ATOM 22 C LIG 1 3.680 0.639 0.591 0.00 0.00 -0.037 A ATOM 23 C LIG 1 5.005 0.673 1.069 0.00 0.00 +0.036 A ATOM 24 C LIG 1 5.995 -0.069 0.409 0.00 0.00 +0.113 A ATOM 25 N LIG 1 7.331 -0.211 0.674 0.00 0.00 -0.129 NA ATOM 26 N LIG 1 7.848 -1.024 -0.238 0.00 0.00 -0.065 NA ATOM 27 N LIG 1 6.852 -1.383 -1.069 0.00 0.00 -0.247 N ATOM 28 C LIG 1 7.139 -2.266 -2.168 0.00 0.00 +0.175 C ATOM 29 C LIG 1 5.658 -0.819 -0.712 0.00 0.00 +0.089 A ATOM 30 C LIG 1 4.359 -0.875 -1.223 0.00 0.00 +0.030 A ATOM 31 C LIG 1 3.380 -0.132 -0.549 0.00 0.00 +0.006 A ENDBRANCH 21 22 BRANCH 21 32 ATOM 32 C LIG 1 2.088 2.615 0.455 0.00 0.00 +0.133 C BRANCH 32 33 ATOM 33 C LIG 1 3.115 3.715 0.327 0.00 0.00 +0.306 C ATOM 34 O LIG 1 4.013 3.935 1.125 0.00 0.00 -0.251 OA BRANCH 33 35 ATOM 35 O LIG 1 2.909 4.501 -0.756 0.00 0.00 -0.481 OA ATOM 36 H LIG 1 2.140 4.246 -1.300 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 21 32 ENDBRANCH 6 21 TORSDOF 9