REMARK Name = BDB053319 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.160 -0.349 -0.902 0.00 0.00 -0.300 N ATOM 2 H LIG 1 0.702 0.138 -0.198 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 0.870 -1.205 -1.723 0.00 0.00 +0.234 C ATOM 4 O LIG 1 0.410 -1.711 -2.742 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 2.268 -1.573 -1.196 0.00 0.00 +0.162 C ATOM 6 N LIG 1 2.851 -0.544 -0.314 0.00 0.00 -0.289 N ATOM 7 C LIG 1 3.131 0.710 -0.817 0.00 0.00 +0.235 C ATOM 8 O LIG 1 2.834 0.979 -1.989 0.00 0.00 -0.274 OA ATOM 9 C LIG 1 3.245 -1.119 0.961 0.00 0.00 +0.108 C ATOM 10 C LIG 1 3.283 -2.617 0.706 0.00 0.00 +0.021 C ATOM 11 C LIG 1 2.175 -2.820 -0.314 0.00 0.00 +0.033 C BRANCH 7 12 ATOM 12 C LIG 1 3.786 1.805 0.051 0.00 0.00 +0.164 C BRANCH 12 13 ATOM 13 N LIG 1 3.200 1.877 1.412 0.00 0.00 -0.318 NA ATOM 14 H LIG 1 3.318 2.831 1.756 0.00 0.00 +0.119 HD ATOM 15 H LIG 1 3.802 1.320 2.024 0.00 0.00 +0.119 HD ENDBRANCH 12 13 BRANCH 12 16 ATOM 16 C LIG 1 5.317 1.695 0.024 0.00 0.00 +0.200 C BRANCH 16 17 ATOM 17 O LIG 1 5.798 1.038 1.194 0.00 0.00 -0.285 OA BRANCH 17 18 ATOM 18 P LIG 1 7.316 0.540 1.161 0.00 0.00 +0.472 P ATOM 19 O LIG 1 7.708 -0.349 0.036 0.00 0.00 -0.228 OA BRANCH 18 20 ATOM 20 O LIG 1 7.529 -0.171 2.574 0.00 0.00 -0.303 OA ATOM 21 H LIG 1 8.149 -0.918 2.470 0.00 0.00 +0.222 HD ENDBRANCH 18 20 BRANCH 18 22 ATOM 22 O LIG 1 8.194 1.853 1.357 0.00 0.00 -0.303 OA ATOM 23 H LIG 1 8.042 2.255 2.231 0.00 0.00 +0.222 HD ENDBRANCH 18 22 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 7 12 ENDBRANCH 3 5 BRANCH 1 24 ATOM 24 C LIG 1 -1.113 0.259 -1.306 0.00 0.00 +0.187 C BRANCH 24 25 ATOM 25 C LIG 1 -2.269 -0.766 -1.193 0.00 0.00 +0.236 C ATOM 26 N LIG 1 -3.524 -0.210 -1.092 0.00 0.00 -0.302 N ATOM 27 H LIG 1 -3.634 0.787 -0.931 0.00 0.00 +0.150 HD ATOM 28 O LIG 1 -2.115 -1.985 -1.144 0.00 0.00 -0.274 OA BRANCH 26 29 ATOM 29 C LIG 1 -4.715 -1.020 -0.865 0.00 0.00 +0.163 C BRANCH 29 30 ATOM 30 C LIG 1 -5.948 -0.168 -1.207 0.00 0.00 +0.231 C ATOM 31 O LIG 1 -5.914 1.053 -1.344 0.00 0.00 -0.274 OA ATOM 32 N LIG 1 -7.131 -0.842 -1.333 0.00 0.00 -0.328 N ATOM 33 H LIG 1 -7.916 -0.292 -1.662 0.00 0.00 +0.145 HD ATOM 34 H LIG 1 -7.149 -1.833 -1.535 0.00 0.00 +0.145 HD ENDBRANCH 29 30 BRANCH 29 35 ATOM 35 C LIG 1 -4.802 -1.608 0.557 0.00 0.00 +0.067 C BRANCH 35 36 ATOM 36 C LIG 1 -4.549 -0.614 1.670 0.00 0.00 -0.045 A ATOM 37 C LIG 1 -5.556 0.261 2.099 0.00 0.00 +0.004 A ATOM 38 C LIG 1 -5.302 1.190 3.110 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -4.043 1.252 3.703 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -3.035 0.386 3.287 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -3.286 -0.543 2.276 0.00 0.00 +0.004 A ENDBRANCH 35 36 ENDBRANCH 29 35 ENDBRANCH 26 29 ENDBRANCH 24 25 BRANCH 24 43 ATOM 42 C LIG 1 -2.237 1.802 -3.046 0.00 0.00 +0.040 C ATOM 43 C LIG 1 -1.005 0.990 -2.666 0.00 0.00 +0.141 C BRANCH 43 44 ATOM 44 O LIG 1 0.081 1.937 -2.600 0.00 0.00 -0.390 OA ATOM 45 H LIG 1 0.915 1.422 -2.563 0.00 0.00 +0.210 HD ENDBRANCH 43 44 ENDBRANCH 24 43 ENDBRANCH 1 24 TORSDOF 16