REMARK Name = BDB002069 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.591 0.381 -0.505 0.00 0.00 +0.323 C ATOM 2 O LIG 1 1.261 -0.442 0.112 0.00 0.00 -0.249 OA ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -0.693 1.012 -0.004 0.00 0.00 +0.226 C BRANCH 3 4 ATOM 4 N LIG 1 -1.186 0.273 1.164 0.00 0.00 -0.179 NA ATOM 5 H LIG 1 -0.504 -0.090 1.832 0.00 0.00 +0.149 HD BRANCH 4 6 ATOM 6 S LIG 1 -2.651 0.714 1.830 0.00 0.00 +0.059 S ATOM 7 O LIG 1 -2.814 2.136 1.630 0.00 0.00 -0.153 OA ATOM 8 O LIG 1 -2.701 0.113 3.143 0.00 0.00 -0.153 OA BRANCH 6 13 ATOM 9 C LIG 1 -6.598 -2.268 -1.682 0.00 0.00 +0.044 C ATOM 10 C LIG 1 -5.601 -1.534 -0.834 0.00 0.00 -0.050 A ATOM 11 C LIG 1 -4.827 -2.224 0.109 0.00 0.00 +0.005 A ATOM 12 C LIG 1 -3.924 -1.537 0.922 0.00 0.00 +0.029 A ATOM 13 C LIG 1 -3.798 -0.151 0.792 0.00 0.00 +0.105 A ATOM 14 C LIG 1 -4.580 0.554 -0.125 0.00 0.00 +0.029 A ATOM 15 C LIG 1 -5.482 -0.140 -0.934 0.00 0.00 +0.005 A ENDBRANCH 6 13 ENDBRANCH 4 6 ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 16 ATOM 16 O LIG 1 0.926 0.879 -1.725 0.00 0.00 -0.454 OA BRANCH 16 17 ATOM 17 C LIG 1 2.115 0.335 -2.300 0.00 0.00 +0.328 C BRANCH 17 18 ATOM 18 C LIG 1 3.409 0.945 -1.747 0.00 0.00 +0.256 C ATOM 19 N LIG 1 3.785 0.396 -0.537 0.00 0.00 -0.266 N ATOM 20 H LIG 1 3.138 -0.250 -0.083 0.00 0.00 +0.156 HD ATOM 21 O LIG 1 3.991 1.826 -2.373 0.00 0.00 -0.272 OA BRANCH 19 22 ATOM 22 C LIG 1 4.948 0.713 0.185 0.00 0.00 +0.144 A ATOM 23 C LIG 1 5.152 0.112 1.436 0.00 0.00 +0.082 A ATOM 24 CL LIG 1 4.021 -1.003 2.115 0.00 0.00 -0.080 Cl ATOM 25 C LIG 1 6.304 0.412 2.165 0.00 0.00 +0.045 A ATOM 26 C LIG 1 7.224 1.302 1.628 0.00 0.00 +0.061 A ATOM 27 CL LIG 1 8.655 1.703 2.485 0.00 0.00 -0.082 Cl ATOM 28 C LIG 1 6.958 1.852 0.386 0.00 0.00 +0.133 A ATOM 29 N LIG 1 5.847 1.573 -0.337 0.00 0.00 -0.237 NA ENDBRANCH 19 22 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 1 16 TORSDOF 8