REMARK Name = BDB044640 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.799 -0.839 -0.668 0.00 0.00 +0.110 C ATOM 2 C LIG 1 -0.483 -1.497 -1.170 0.00 0.00 +0.104 C ATOM 3 C LIG 1 -1.428 -1.712 0.019 0.00 0.00 +0.147 C ATOM 4 C LIG 1 -2.855 -1.930 -0.431 0.00 0.00 +0.046 C ATOM 5 C LIG 1 -3.308 -1.477 -1.616 0.00 0.00 +0.118 C ATOM 6 C LIG 1 -2.426 -0.728 -2.491 0.00 0.00 +0.042 C ATOM 7 N LIG 1 -1.457 -0.577 0.935 0.00 0.00 -0.264 NA ATOM 8 C LIG 1 -0.393 0.131 1.039 0.00 0.00 +0.217 C ATOM 9 C LIG 1 -1.097 -0.712 -2.305 0.00 0.00 -0.010 C ATOM 10 N LIG 1 0.780 -0.083 0.382 0.00 0.00 -0.225 NA ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 1.926 -1.103 -1.430 0.00 0.00 -0.302 N ATOM 12 H LIG 1 1.782 -1.642 -2.274 0.00 0.00 +0.153 HD BRANCH 11 16 ATOM 13 C LIG 1 6.037 -0.187 -0.849 0.00 0.00 +0.035 A ATOM 14 C LIG 1 5.574 -0.762 -2.034 0.00 0.00 +0.025 A ATOM 15 C LIG 1 4.214 -1.054 -2.201 0.00 0.00 +0.025 A ATOM 16 C LIG 1 3.276 -0.790 -1.190 0.00 0.00 +0.032 A ATOM 17 C LIG 1 3.754 -0.208 -0.015 0.00 0.00 +0.025 A ATOM 18 C LIG 1 5.116 0.086 0.159 0.00 0.00 +0.025 A BRANCH 13 23 ATOM 19 O LIG 1 7.563 1.329 1.208 0.00 0.00 -0.253 OA ATOM 20 C LIG 1 8.074 0.732 0.271 0.00 0.00 +0.304 C ATOM 21 N LIG 1 9.445 0.661 0.089 0.00 0.00 -0.296 N ATOM 22 H LIG 1 9.767 -0.179 -0.368 0.00 0.00 +0.151 HD ATOM 23 N LIG 1 7.420 0.060 -0.740 0.00 0.00 -0.269 N ATOM 24 H LIG 1 7.985 -0.154 -1.547 0.00 0.00 +0.156 HD BRANCH 21 25 ATOM 25 C LIG 1 10.351 1.233 1.079 0.00 0.00 +0.074 C ATOM 26 C LIG 1 10.476 0.317 2.305 0.00 0.00 +0.022 C ATOM 27 C LIG 1 11.476 0.866 3.320 0.00 0.00 +0.002 C ATOM 28 C LIG 1 12.837 1.129 2.684 0.00 0.00 +0.000 C ATOM 29 C LIG 1 12.722 2.037 1.464 0.00 0.00 +0.002 C ATOM 30 C LIG 1 11.724 1.490 0.447 0.00 0.00 +0.022 C ENDBRANCH 21 25 ENDBRANCH 13 23 ENDBRANCH 11 16 ENDBRANCH 1 11 BRANCH 5 31 ATOM 31 O LIG 1 -4.577 -1.597 -2.125 0.00 0.00 -0.492 OA BRANCH 31 32 ATOM 32 C LIG 1 -5.538 -2.319 -1.353 0.00 0.00 +0.230 C BRANCH 32 33 ATOM 33 C LIG 1 -6.843 -2.385 -2.144 0.00 0.00 +0.056 C BRANCH 33 34 ATOM 34 C LIG 1 -7.548 -1.026 -2.251 0.00 0.00 +0.088 C BRANCH 34 35 ATOM 35 N LIG 1 -8.031 -0.518 -0.955 0.00 0.00 -0.300 NA ATOM 36 C LIG 1 -9.237 -1.236 -0.494 0.00 0.00 +0.100 C ATOM 37 C LIG 1 -9.800 -0.652 0.821 0.00 0.00 +0.100 C ATOM 38 N LIG 1 -10.123 0.789 0.721 0.00 0.00 -0.298 NA ATOM 39 C LIG 1 -8.913 1.502 0.262 0.00 0.00 +0.100 C ATOM 40 C LIG 1 -8.349 0.920 -1.056 0.00 0.00 +0.100 C BRANCH 38 41 ATOM 41 C LIG 1 -10.601 1.279 2.033 0.00 0.00 +0.112 C BRANCH 41 42 ATOM 42 C LIG 1 -11.319 2.638 1.983 0.00 0.00 +0.171 C BRANCH 42 43 ATOM 43 O LIG 1 -10.410 3.731 2.057 0.00 0.00 -0.394 OA ATOM 44 H LIG 1 -10.151 3.946 1.145 0.00 0.00 +0.209 HD ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 5 31 TORSDOF 12