REMARK Name = BDB020691 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.392 -0.582 -1.815 0.00 0.00 +0.043 A ATOM 2 C LIG 1 0.855 0.772 -2.048 0.00 0.00 -0.017 A ATOM 3 C LIG 1 1.851 1.762 -2.591 0.00 0.00 +0.046 C ATOM 4 C LIG 1 -0.454 1.017 -1.742 0.00 0.00 +0.044 A ATOM 5 N LIG 1 -1.204 -0.055 -1.161 0.00 0.00 -0.318 N ATOM 6 C LIG 1 -0.693 -1.335 -0.946 0.00 0.00 +0.048 A ATOM 7 C LIG 1 -1.679 -2.137 -0.412 0.00 0.00 +0.036 A ATOM 8 C LIG 1 -2.829 -1.337 -0.255 0.00 0.00 +0.007 A ATOM 9 C LIG 1 -2.511 -0.073 -0.700 0.00 0.00 +0.100 A ATOM 10 C LIG 1 0.655 -1.581 -1.299 0.00 0.00 +0.039 A ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 -4.220 -1.765 0.319 0.00 0.00 +0.021 A ATOM 12 S LIG 1 -5.556 -0.709 0.486 0.00 0.00 -0.092 S ATOM 13 C LIG 1 -6.530 -1.946 1.124 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -7.943 -1.719 1.566 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -8.668 -2.998 1.720 0.00 0.00 -0.311 NA ATOM 16 H LIG 1 -9.539 -2.817 2.216 0.00 0.00 +0.122 HD ATOM 17 C LIG 1 -7.866 -3.983 2.469 0.00 0.00 +0.086 C ATOM 18 C LIG 1 -6.560 -4.368 1.736 0.00 0.00 +0.051 C ATOM 19 C LIG 1 -5.861 -3.151 1.216 0.00 0.00 -0.034 A ATOM 20 C LIG 1 -4.518 -3.044 0.747 0.00 0.00 +0.020 A ENDBRANCH 8 11 BRANCH 1 23 ATOM 21 N LIG 1 3.641 -0.799 -1.048 0.00 0.00 -0.307 N ATOM 22 H LIG 1 3.283 -0.271 -0.261 0.00 0.00 +0.149 HD ATOM 23 C LIG 1 2.801 -0.952 -2.126 0.00 0.00 +0.245 C ATOM 24 O LIG 1 3.147 -1.318 -3.241 0.00 0.00 -0.270 OA BRANCH 21 25 ATOM 25 C LIG 1 5.072 -0.812 -1.244 0.00 0.00 +0.145 C BRANCH 25 32 ATOM 26 C LIG 1 7.859 -0.576 3.852 0.00 0.00 +0.063 C ATOM 27 C LIG 1 7.137 -0.739 2.551 0.00 0.00 +0.016 A ATOM 28 N LIG 1 6.646 0.398 1.960 0.00 0.00 -0.326 N ATOM 29 H LIG 1 6.766 1.299 2.410 0.00 0.00 +0.169 HD ATOM 30 C LIG 1 5.948 0.421 0.780 0.00 0.00 +0.254 A ATOM 31 O LIG 1 5.490 1.468 0.331 0.00 0.00 -0.268 OA ATOM 32 C LIG 1 5.756 -0.894 0.086 0.00 0.00 +0.037 A ATOM 33 C LIG 1 6.239 -2.011 0.675 0.00 0.00 -0.039 A ATOM 34 C LIG 1 6.109 -3.405 0.123 0.00 0.00 +0.044 C ATOM 35 C LIG 1 6.944 -1.922 1.947 0.00 0.00 +0.024 A ENDBRANCH 25 32 ENDBRANCH 21 25 ENDBRANCH 1 23 BRANCH 4 36 ATOM 36 C LIG 1 -1.238 2.316 -2.022 0.00 0.00 +0.101 C ATOM 37 C LIG 1 -0.844 3.132 -3.270 0.00 0.00 +0.031 C BRANCH 36 38 ATOM 38 N LIG 1 -1.439 3.113 -0.798 0.00 0.00 -0.290 NA ATOM 39 C LIG 1 -0.216 3.665 -0.193 0.00 0.00 +0.113 C ATOM 40 C LIG 1 -0.554 4.716 0.877 0.00 0.00 +0.175 C ATOM 41 O LIG 1 -1.226 5.864 0.339 0.00 0.00 -0.377 OA ATOM 42 C LIG 1 -1.988 5.570 -0.840 0.00 0.00 +0.175 C ATOM 43 C LIG 1 -2.508 4.125 -0.886 0.00 0.00 +0.113 C ENDBRANCH 36 38 ENDBRANCH 4 36 TORSDOF 6