REMARK Name = BDB063653 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.028 1.469 2.864 0.00 0.00 -0.269 N ATOM 2 H LIG 1 -2.831 2.259 3.466 0.00 0.00 +0.156 HD ATOM 3 C LIG 1 -4.306 1.469 2.402 0.00 0.00 +0.240 C ATOM 4 O LIG 1 -5.070 2.328 2.869 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 8 ATOM 5 C LIG 1 0.497 -0.733 2.590 0.00 0.00 +0.003 A ATOM 6 C LIG 1 0.366 0.526 3.160 0.00 0.00 +0.121 A ATOM 7 N LIG 1 -0.800 1.218 3.236 0.00 0.00 -0.240 NA ATOM 8 C LIG 1 -1.909 0.657 2.714 0.00 0.00 +0.125 A ATOM 9 C LIG 1 -1.884 -0.604 2.146 0.00 0.00 +0.044 A ATOM 10 C LIG 1 -0.670 -1.300 2.081 0.00 0.00 +0.013 A BRANCH 5 14 ATOM 11 N LIG 1 3.923 -1.865 2.497 0.00 0.00 -0.271 N ATOM 12 N LIG 1 3.358 -3.077 2.367 0.00 0.00 -0.179 NA ATOM 13 C LIG 1 2.049 -2.816 2.384 0.00 0.00 +0.143 A ATOM 14 C LIG 1 1.764 -1.438 2.535 0.00 0.00 +0.021 A ATOM 15 C LIG 1 3.013 -0.852 2.608 0.00 0.00 +0.116 A BRANCH 11 16 ATOM 16 C LIG 1 5.368 -1.743 2.522 0.00 0.00 +0.144 C BRANCH 16 17 ATOM 17 C LIG 1 5.944 -1.455 1.139 0.00 0.00 +0.032 C BRANCH 17 18 ATOM 18 C LIG 1 7.470 -1.431 1.172 0.00 0.00 +0.097 C BRANCH 18 21 ATOM 19 N LIG 1 9.436 -1.188 -0.206 0.00 0.00 -0.313 N ATOM 20 H LIG 1 9.940 -1.459 0.628 0.00 0.00 +0.149 HD ATOM 21 C LIG 1 8.064 -1.073 -0.175 0.00 0.00 +0.213 C ATOM 22 O LIG 1 7.401 -0.694 -1.133 0.00 0.00 -0.276 OA BRANCH 19 23 ATOM 23 C LIG 1 10.195 -0.877 -1.403 0.00 0.00 +0.132 C BRANCH 23 24 ATOM 24 C LIG 1 10.341 0.629 -1.644 0.00 0.00 +0.178 C BRANCH 24 25 ATOM 25 O LIG 1 11.220 0.888 -2.740 0.00 0.00 -0.378 OA BRANCH 25 27 ATOM 26 C LIG 1 9.969 2.225 -4.327 0.00 0.00 +0.034 C ATOM 27 C LIG 1 10.575 0.869 -4.013 0.00 0.00 +0.156 C ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 19 23 ENDBRANCH 18 21 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 5 14 ENDBRANCH 1 8 BRANCH 3 28 ATOM 28 C LIG 1 -4.800 0.495 1.304 0.00 0.00 +0.171 C BRANCH 28 29 ATOM 29 C LIG 1 -5.379 -0.803 1.857 0.00 0.00 -0.022 A ATOM 30 C LIG 1 -5.836 -0.937 3.178 0.00 0.00 +0.005 A ATOM 31 C LIG 1 -6.354 -2.153 3.633 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -6.437 -3.246 2.774 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -6.012 -3.125 1.454 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -5.492 -1.912 0.998 0.00 0.00 +0.005 A ENDBRANCH 28 29 BRANCH 28 35 ATOM 35 N LIG 1 -5.843 1.154 0.477 0.00 0.00 -0.301 NA ATOM 36 H LIG 1 -6.520 1.567 1.124 0.00 0.00 +0.123 HD BRANCH 35 37 ATOM 37 C LIG 1 -5.300 2.205 -0.392 0.00 0.00 +0.089 C BRANCH 37 38 ATOM 38 C LIG 1 -6.404 2.834 -1.276 0.00 0.00 +0.030 C ATOM 39 C LIG 1 -5.855 4.056 -2.025 0.00 0.00 +0.014 C BRANCH 38 40 ATOM 40 C LIG 1 -7.023 1.834 -2.246 0.00 0.00 -0.043 A ATOM 41 C LIG 1 -8.364 1.452 -2.086 0.00 0.00 +0.005 A ATOM 42 C LIG 1 -8.951 0.526 -2.953 0.00 0.00 +0.019 A ATOM 43 C LIG 1 -8.204 -0.033 -3.992 0.00 0.00 +0.052 A ATOM 44 C LIG 1 -6.868 0.338 -4.160 0.00 0.00 +0.019 A ATOM 45 C LIG 1 -6.281 1.264 -3.292 0.00 0.00 +0.005 A BRANCH 43 46 ATOM 46 C LIG 1 -8.804 -0.986 -4.879 0.00 0.00 +0.099 C ATOM 47 N LIG 1 -9.286 -1.758 -5.599 0.00 0.00 -0.191 NA ENDBRANCH 43 46 ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 28 35 ENDBRANCH 3 28 TORSDOF 17