REMARK Name = BDB044950 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.085 -1.537 0.242 0.00 0.00 +0.192 A ATOM 2 N LIG 1 0.060 -1.381 1.093 0.00 0.00 -0.207 NA ATOM 3 C LIG 1 -1.173 -1.283 0.570 0.00 0.00 +0.129 A ATOM 4 C LIG 1 -1.390 -1.377 -0.784 0.00 0.00 +0.084 A ATOM 5 C LIG 1 -0.270 -1.556 -1.552 0.00 0.00 +0.135 A ATOM 6 CL LIG 1 -0.395 -1.707 -3.257 0.00 0.00 -0.062 Cl ATOM 7 N LIG 1 0.979 -1.645 -1.083 0.00 0.00 -0.210 NA ENDROOT BRANCH 3 8 ATOM 8 N LIG 1 -2.216 -1.152 1.490 0.00 0.00 -0.299 N ATOM 9 H LIG 1 -1.838 -1.171 2.433 0.00 0.00 +0.154 HD BRANCH 8 10 ATOM 10 C LIG 1 -3.466 -0.518 1.410 0.00 0.00 +0.032 A ATOM 11 C LIG 1 -4.466 -0.898 2.314 0.00 0.00 +0.025 A ATOM 12 C LIG 1 -5.745 -0.332 2.259 0.00 0.00 +0.025 A ATOM 13 C LIG 1 -6.064 0.639 1.303 0.00 0.00 +0.031 A ATOM 14 C LIG 1 -5.064 1.021 0.406 0.00 0.00 +0.025 A ATOM 15 C LIG 1 -3.783 0.452 0.457 0.00 0.00 +0.025 A BRANCH 13 16 ATOM 16 N LIG 1 -7.373 1.147 1.256 0.00 0.00 -0.314 N ATOM 17 H LIG 1 -7.877 1.077 2.133 0.00 0.00 +0.152 HD BRANCH 16 18 ATOM 18 C LIG 1 -8.145 1.674 0.205 0.00 0.00 +0.031 A ATOM 19 C LIG 1 -9.194 2.554 0.512 0.00 0.00 +0.023 A ATOM 20 C LIG 1 -9.969 3.136 -0.495 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -9.700 2.852 -1.831 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -8.657 1.988 -2.156 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -7.885 1.408 -1.144 0.00 0.00 +0.023 A ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 8 10 ENDBRANCH 3 8 BRANCH 1 24 ATOM 24 S LIG 1 2.706 -1.629 0.952 0.00 0.00 -0.071 S BRANCH 24 25 ATOM 25 C LIG 1 3.557 -0.412 -0.126 0.00 0.00 +0.162 C BRANCH 25 26 ATOM 26 C LIG 1 2.949 0.961 0.121 0.00 0.00 +0.318 C ATOM 27 O LIG 1 1.970 1.424 -0.447 0.00 0.00 -0.250 OA BRANCH 26 28 ATOM 28 O LIG 1 3.542 1.670 1.102 0.00 0.00 -0.480 OA ATOM 29 H LIG 1 2.997 2.481 1.172 0.00 0.00 +0.295 HD ENDBRANCH 26 28 ENDBRANCH 25 26 BRANCH 25 30 ATOM 30 C LIG 1 5.079 -0.424 0.107 0.00 0.00 +0.026 C BRANCH 30 31 ATOM 31 C LIG 1 5.763 -1.682 -0.444 0.00 0.00 +0.002 C BRANCH 31 32 ATOM 32 C LIG 1 7.270 -1.726 -0.162 0.00 0.00 +0.000 C BRANCH 32 33 ATOM 33 C LIG 1 8.056 -0.620 -0.871 0.00 0.00 -0.000 C BRANCH 33 35 ATOM 34 C LIG 1 10.111 -0.690 0.640 0.00 0.00 +0.004 C ATOM 35 C LIG 1 9.573 -0.809 -0.779 0.00 0.00 -0.003 C ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 25 30 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 13