REMARK Name = BDB013542 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.021 -2.315 4.331 0.00 0.00 +0.044 C ATOM 2 C LIG 1 0.199 -2.155 3.082 0.00 0.00 -0.046 A ATOM 3 C LIG 1 0.793 -1.915 1.831 0.00 0.00 -0.028 A ATOM 4 C LIG 1 -0.035 -1.735 0.706 0.00 0.00 +0.009 A ATOM 5 C LIG 1 -1.440 -1.790 0.788 0.00 0.00 -0.039 A ATOM 6 C LIG 1 -2.007 -2.045 2.036 0.00 0.00 +0.004 A ATOM 7 C LIG 1 -1.199 -2.220 3.166 0.00 0.00 +0.004 A ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 2.295 -1.796 1.651 0.00 0.00 +0.144 C BRANCH 8 9 ATOM 9 N LIG 1 2.872 -0.511 2.117 0.00 0.00 -0.172 NA ATOM 10 S LIG 1 4.564 -0.429 2.079 0.00 0.00 +0.037 S ATOM 11 O LIG 1 5.083 -1.690 2.567 0.00 0.00 -0.158 OA ATOM 12 O LIG 1 4.964 0.816 2.696 0.00 0.00 -0.158 OA ATOM 13 C LIG 1 4.901 -0.331 0.327 0.00 0.00 +0.220 C ATOM 14 C LIG 1 3.898 0.510 -0.431 0.00 0.00 -0.021 A ATOM 15 C LIG 1 2.665 0.946 0.095 0.00 0.00 -0.027 A ATOM 16 C LIG 1 1.788 1.684 -0.723 0.00 0.00 +0.005 A ATOM 17 C LIG 1 2.111 1.971 -2.046 0.00 0.00 +0.000 A ATOM 18 C LIG 1 3.320 1.535 -2.571 0.00 0.00 +0.000 A ATOM 19 C LIG 1 4.205 0.811 -1.772 0.00 0.00 +0.005 A ATOM 20 C LIG 1 2.265 0.702 1.533 0.00 0.00 +0.144 C ENDBRANCH 8 9 ENDBRANCH 3 8 BRANCH 5 21 ATOM 21 C LIG 1 -2.242 -1.539 -0.490 0.00 0.00 +0.060 C BRANCH 21 22 ATOM 22 C LIG 1 -2.148 -0.090 -1.002 0.00 0.00 -0.034 A ATOM 23 C LIG 1 -1.805 0.206 -2.353 0.00 0.00 -0.017 A ATOM 24 C LIG 1 -1.500 -0.869 -3.358 0.00 0.00 +0.046 C ATOM 25 C LIG 1 -1.718 1.568 -2.723 0.00 0.00 +0.116 A ATOM 26 N LIG 1 -1.381 2.135 -3.927 0.00 0.00 -0.129 NA ATOM 27 N LIG 1 -1.427 3.454 -3.794 0.00 0.00 -0.065 NA ATOM 28 N LIG 1 -1.804 3.717 -2.530 0.00 0.00 -0.247 N ATOM 29 C LIG 1 -1.952 5.084 -2.104 0.00 0.00 +0.175 C ATOM 30 C LIG 1 -1.981 2.572 -1.801 0.00 0.00 +0.089 A ATOM 31 C LIG 1 -2.324 2.315 -0.478 0.00 0.00 +0.030 A ATOM 32 C LIG 1 -2.390 0.971 -0.102 0.00 0.00 +0.007 A ENDBRANCH 21 22 BRANCH 21 33 ATOM 33 C LIG 1 -3.658 -2.145 -0.597 0.00 0.00 +0.133 C BRANCH 33 34 ATOM 34 C LIG 1 -4.789 -1.475 0.153 0.00 0.00 +0.306 C ATOM 35 O LIG 1 -4.695 -0.611 1.006 0.00 0.00 -0.251 OA BRANCH 34 36 ATOM 36 O LIG 1 -5.995 -1.990 -0.192 0.00 0.00 -0.481 OA ATOM 37 H LIG 1 -5.962 -2.671 -0.887 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 21 33 ENDBRANCH 5 21 TORSDOF 7