REMARK Name = BDB046055 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.942 -2.844 -3.176 0.00 0.00 -0.276 OA ATOM 2 C LIG 1 -1.186 -1.712 -2.772 0.00 0.00 +0.215 C ATOM 3 N LIG 1 -0.322 -0.978 -2.004 0.00 0.00 -0.307 N ATOM 4 H LIG 1 -0.652 -0.124 -1.562 0.00 0.00 +0.149 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 0.829 -1.596 -1.373 0.00 0.00 +0.200 C BRANCH 5 6 ATOM 6 C LIG 1 1.284 -0.712 -0.205 0.00 0.00 +0.233 C ATOM 7 N LIG 1 2.422 -1.103 0.480 0.00 0.00 -0.297 N ATOM 8 C LIG 1 2.928 -0.273 1.578 0.00 0.00 +0.127 C ATOM 9 C LIG 1 4.465 -0.199 1.616 0.00 0.00 +0.127 C ATOM 10 N LIG 1 5.079 -1.525 1.530 0.00 0.00 -0.297 N ATOM 11 C LIG 1 4.239 -2.680 1.236 0.00 0.00 +0.127 C ATOM 12 C LIG 1 3.189 -2.317 0.169 0.00 0.00 +0.127 C ATOM 13 O LIG 1 0.646 0.303 0.095 0.00 0.00 -0.274 OA BRANCH 10 14 ATOM 14 C LIG 1 6.352 -1.703 2.014 0.00 0.00 +0.218 A ATOM 15 N LIG 1 7.077 -0.618 2.337 0.00 0.00 -0.223 NA ATOM 16 C LIG 1 8.331 -0.811 2.789 0.00 0.00 +0.116 A ATOM 17 C LIG 1 8.899 -2.049 2.938 0.00 0.00 +0.039 A ATOM 18 C LIG 1 8.092 -3.099 2.589 0.00 0.00 +0.116 A ATOM 19 N LIG 1 6.835 -2.952 2.131 0.00 0.00 -0.223 NA ENDBRANCH 10 14 ENDBRANCH 5 6 ENDBRANCH 3 5 BRANCH 2 20 ATOM 20 C LIG 1 -2.479 -1.001 -3.094 0.00 0.00 +0.117 C BRANCH 20 21 ATOM 21 C LIG 1 -3.457 -1.055 -1.920 0.00 0.00 +0.136 C BRANCH 21 22 ATOM 22 N LIG 1 -3.151 -0.104 -0.836 0.00 0.00 -0.297 N ATOM 23 C LIG 1 -2.598 -0.655 0.323 0.00 0.00 +0.330 A ATOM 24 O LIG 1 -2.296 -1.841 0.452 0.00 0.00 -0.246 OA ATOM 25 N LIG 1 -2.370 0.205 1.351 0.00 0.00 -0.275 N ATOM 26 H LIG 1 -1.879 -0.176 2.144 0.00 0.00 +0.173 HD ATOM 27 C LIG 1 -2.410 1.558 1.268 0.00 0.00 +0.258 A ATOM 28 O LIG 1 -1.943 2.268 2.153 0.00 0.00 -0.267 OA ATOM 29 C LIG 1 -3.052 2.116 0.051 0.00 0.00 +0.040 A ATOM 30 C LIG 1 -3.203 3.615 0.053 0.00 0.00 +0.069 C ATOM 31 C LIG 1 -4.402 4.167 0.782 0.00 0.00 -0.022 C ATOM 32 C LIG 1 -5.652 3.702 0.948 0.00 0.00 -0.004 C ATOM 33 C LIG 1 -6.266 2.486 0.470 0.00 0.00 -0.005 C ATOM 34 C LIG 1 -6.224 1.971 -0.768 0.00 0.00 -0.026 C ATOM 35 C LIG 1 -5.466 2.526 -1.938 0.00 0.00 +0.033 C ATOM 36 C LIG 1 -4.119 1.818 -2.192 0.00 0.00 +0.058 C ATOM 37 C LIG 1 -3.404 1.276 -0.951 0.00 0.00 +0.032 A ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 2 20 TORSDOF 6