REMARK Name = BDB054097 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.930 0.043 1.442 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.918 0.344 0.551 0.00 0.00 -0.310 N ATOM 3 H LIG 1 -1.141 1.014 -0.176 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -1.944 -0.976 2.131 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 0.141 -0.621 0.258 0.00 0.00 +0.087 C ATOM 6 C LIG 1 1.407 0.116 -0.250 0.00 0.00 +0.106 C ATOM 7 N LIG 1 2.280 -0.775 -1.021 0.00 0.00 -0.300 NA ATOM 8 C LIG 1 1.625 -1.232 -2.259 0.00 0.00 +0.084 C ATOM 9 C LIG 1 0.095 -1.334 -2.159 0.00 0.00 +0.017 C ATOM 10 C LIG 1 -0.349 -1.683 -0.745 0.00 0.00 +0.025 C BRANCH 7 11 ATOM 11 C LIG 1 3.593 -0.157 -1.271 0.00 0.00 +0.089 C BRANCH 11 12 ATOM 12 C LIG 1 4.618 -1.133 -1.874 0.00 0.00 +0.050 C BRANCH 12 13 ATOM 13 C LIG 1 5.981 -0.494 -2.012 0.00 0.00 -0.046 A ATOM 14 C LIG 1 6.910 -0.577 -0.964 0.00 0.00 +0.006 A ATOM 15 C LIG 1 8.164 0.026 -1.077 0.00 0.00 +0.033 A ATOM 16 C LIG 1 8.492 0.720 -2.249 0.00 0.00 +0.126 A ATOM 17 C LIG 1 7.573 0.815 -3.301 0.00 0.00 +0.033 A ATOM 18 C LIG 1 6.320 0.209 -3.178 0.00 0.00 +0.006 A BRANCH 16 19 ATOM 19 N LIG 1 9.808 1.357 -2.373 0.00 0.00 +0.056 N ATOM 20 O LIG 1 10.584 1.273 -1.410 0.00 0.00 -0.126 OA ATOM 21 O LIG 1 10.068 1.943 -3.434 0.00 0.00 -0.126 OA ENDBRANCH 16 19 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 7 11 ENDBRANCH 2 5 BRANCH 1 22 ATOM 22 C LIG 1 -3.051 1.107 1.528 0.00 0.00 +0.164 C BRANCH 22 24 ATOM 23 C LIG 1 -4.967 -0.115 0.586 0.00 0.00 +0.230 C ATOM 24 N LIG 1 -4.294 0.351 1.699 0.00 0.00 -0.302 N ATOM 25 H LIG 1 -4.299 -0.256 2.509 0.00 0.00 +0.150 HD ATOM 26 O LIG 1 -4.691 0.275 -0.550 0.00 0.00 -0.274 OA BRANCH 23 27 ATOM 27 C LIG 1 -6.153 -1.081 0.870 0.00 0.00 +0.137 C ATOM 28 C LIG 1 -5.860 -2.138 1.934 0.00 0.00 +0.034 C BRANCH 27 30 ATOM 29 C LIG 1 -5.767 -2.712 -0.943 0.00 0.00 +0.101 C ATOM 30 N LIG 1 -6.641 -1.676 -0.402 0.00 0.00 -0.309 NA ATOM 31 H LIG 1 -6.672 -0.912 -1.085 0.00 0.00 +0.122 HD ENDBRANCH 27 30 ENDBRANCH 23 27 ENDBRANCH 22 24 BRANCH 22 32 ATOM 32 C LIG 1 -2.824 2.155 2.660 0.00 0.00 -0.011 C ATOM 33 C LIG 1 -3.996 3.161 2.661 0.00 0.00 +0.013 C ATOM 34 C LIG 1 -2.736 1.512 4.057 0.00 0.00 +0.013 C ATOM 35 C LIG 1 -1.526 2.948 2.405 0.00 0.00 +0.013 C ENDBRANCH 22 32 ENDBRANCH 1 22 TORSDOF 10