REMARK Name = BDB031207 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.034 3.283 2.170 0.00 0.00 +0.143 A ATOM 2 C LIG 1 -1.200 2.811 1.672 0.00 0.00 +0.076 A ATOM 3 C LIG 1 -1.181 1.746 0.767 0.00 0.00 +0.032 A ATOM 4 C LIG 1 0.026 1.154 0.341 0.00 0.00 -0.027 A ATOM 5 C LIG 1 -0.051 0.019 -0.649 0.00 0.00 +0.046 C ATOM 6 C LIG 1 1.256 1.617 0.849 0.00 0.00 +0.036 A ATOM 7 C LIG 1 1.236 2.687 1.765 0.00 0.00 +0.071 A ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 2.462 1.000 0.455 0.00 0.00 -0.329 N ATOM 9 C LIG 1 3.598 1.888 0.216 0.00 0.00 +0.106 C ATOM 10 C LIG 1 4.642 1.147 -0.618 0.00 0.00 +0.038 C ATOM 11 C LIG 1 4.838 -0.338 -0.192 0.00 0.00 +0.060 C ATOM 12 C LIG 1 4.260 -0.543 1.222 0.00 0.00 +0.038 C ATOM 13 C LIG 1 2.766 -0.192 1.268 0.00 0.00 +0.106 C BRANCH 11 14 ATOM 14 N LIG 1 6.273 -0.711 -0.330 0.00 0.00 -0.297 NA ATOM 15 C LIG 1 6.742 -0.697 -1.740 0.00 0.00 +0.100 C ATOM 16 C LIG 1 7.095 -2.081 -2.345 0.00 0.00 +0.099 C ATOM 17 N LIG 1 8.042 -2.889 -1.552 0.00 0.00 -0.303 NA ATOM 18 C LIG 1 9.399 -2.834 -2.087 0.00 0.00 +0.105 C ATOM 19 C LIG 1 8.025 -2.494 -0.128 0.00 0.00 +0.099 C ATOM 20 C LIG 1 6.636 -1.987 0.323 0.00 0.00 +0.100 C ENDBRANCH 11 14 ENDBRANCH 6 8 BRANCH 1 22 ATOM 21 C LIG 1 1.133 4.762 3.694 0.00 0.00 +0.277 C ATOM 22 O LIG 1 -0.062 4.338 3.053 0.00 0.00 -0.493 OA ENDBRANCH 1 22 BRANCH 2 23 ATOM 23 N LIG 1 -2.380 3.422 2.129 0.00 0.00 -0.281 N ATOM 24 H LIG 1 -2.225 4.246 2.701 0.00 0.00 +0.155 HD BRANCH 23 25 ATOM 25 C LIG 1 -3.733 3.130 2.030 0.00 0.00 +0.221 A ATOM 26 N LIG 1 -4.171 2.015 1.425 0.00 0.00 -0.198 NA ATOM 27 C LIG 1 -5.499 1.770 1.372 0.00 0.00 +0.147 A ATOM 28 C LIG 1 -6.410 2.652 1.941 0.00 0.00 +0.099 A ATOM 29 CL LIG 1 -8.113 2.408 1.931 0.00 0.00 -0.078 Cl ATOM 30 C LIG 1 -5.877 3.764 2.547 0.00 0.00 +0.137 A ATOM 31 N LIG 1 -4.555 4.023 2.607 0.00 0.00 -0.221 NA BRANCH 27 32 ATOM 32 N LIG 1 -5.981 0.581 0.756 0.00 0.00 -0.298 N ATOM 33 H LIG 1 -6.767 0.839 0.142 0.00 0.00 +0.154 HD BRANCH 32 34 ATOM 34 C LIG 1 -5.261 -0.546 0.280 0.00 0.00 +0.043 A ATOM 35 C LIG 1 -5.800 -1.369 -0.755 0.00 0.00 +0.035 A ATOM 36 C LIG 1 -5.091 -2.535 -1.147 0.00 0.00 -0.038 A ATOM 37 C LIG 1 -5.548 -3.464 -2.238 0.00 0.00 +0.044 C ATOM 38 C LIG 1 -3.869 -2.852 -0.526 0.00 0.00 +0.004 A ATOM 39 C LIG 1 -3.362 -2.064 0.496 0.00 0.00 +0.002 A ATOM 40 C LIG 1 -4.065 -0.935 0.905 0.00 0.00 +0.024 A BRANCH 35 41 ATOM 41 P LIG 1 -7.354 -0.880 -1.497 0.00 0.00 +0.113 P ATOM 42 O LIG 1 -7.783 0.535 -1.163 0.00 0.00 -0.317 OA ATOM 43 C LIG 1 -7.358 -1.042 -3.283 0.00 0.00 +0.086 C ATOM 44 C LIG 1 -8.656 -1.996 -0.953 0.00 0.00 +0.086 C ENDBRANCH 35 41 ENDBRANCH 32 34 ENDBRANCH 27 32 ENDBRANCH 23 25 ENDBRANCH 2 23 TORSDOF 8