REMARK Name = BDB008171 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.364 -0.129 0.163 0.00 0.00 +0.159 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.067 0.190 0.575 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -0.958 0.353 -0.218 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -1.004 0.947 -1.041 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -2.035 -0.401 1.654 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.353 0.846 0.025 0.00 0.00 +0.161 C BRANCH 6 9 ATOM 7 C LIG 1 -6.068 -1.582 1.044 0.00 0.00 +0.109 C ATOM 8 C LIG 1 -5.066 -0.912 0.143 0.00 0.00 +0.211 C ATOM 9 N LIG 1 -4.499 0.222 0.683 0.00 0.00 -0.304 N ATOM 10 H LIG 1 -4.474 0.250 1.697 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 -4.783 -1.355 -0.965 0.00 0.00 -0.276 OA ENDBRANCH 6 9 BRANCH 6 12 ATOM 12 C LIG 1 -3.321 2.380 0.207 0.00 0.00 +0.012 C ATOM 13 C LIG 1 -3.315 2.820 1.675 0.00 0.00 +0.009 C ATOM 14 C LIG 1 -4.491 3.040 -0.528 0.00 0.00 +0.009 C ENDBRANCH 6 12 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 15 ATOM 15 C LIG 1 1.394 0.923 -0.302 0.00 0.00 +0.234 C ATOM 16 N LIG 1 2.680 0.729 0.159 0.00 0.00 -0.300 N ATOM 17 H LIG 1 2.888 -0.136 0.651 0.00 0.00 +0.150 HD ATOM 18 O LIG 1 1.085 1.863 -1.040 0.00 0.00 -0.274 OA BRANCH 16 19 ATOM 19 C LIG 1 3.831 1.612 -0.240 0.00 0.00 +0.110 C ATOM 20 C LIG 1 3.732 3.052 0.367 0.00 0.00 +0.035 C ATOM 21 C LIG 1 4.490 2.540 1.603 0.00 0.00 +0.005 C ATOM 22 C LIG 1 5.055 1.415 0.720 0.00 0.00 +0.035 C BRANCH 19 23 ATOM 23 C LIG 1 4.180 1.515 -1.794 0.00 0.00 +0.234 C ATOM 24 O LIG 1 5.093 0.864 -2.302 0.00 0.00 -0.274 OA ATOM 25 N LIG 1 3.333 2.220 -2.610 0.00 0.00 -0.328 N ATOM 26 H LIG 1 3.406 2.031 -3.600 0.00 0.00 +0.145 HD ATOM 27 H LIG 1 2.413 2.466 -2.247 0.00 0.00 +0.145 HD ENDBRANCH 19 23 ENDBRANCH 16 19 ENDBRANCH 1 15 BRANCH 1 28 ATOM 28 C LIG 1 0.676 -1.492 -0.467 0.00 0.00 +0.033 C BRANCH 28 29 ATOM 29 C LIG 1 -0.223 -2.620 0.052 0.00 0.00 +0.023 C BRANCH 29 30 ATOM 30 C LIG 1 0.255 -4.010 -0.377 0.00 0.00 +0.115 C BRANCH 30 31 ATOM 31 N LIG 1 1.348 -4.473 0.470 0.00 0.00 -0.356 N ATOM 32 H LIG 1 1.056 -4.582 1.434 0.00 0.00 +0.162 HD BRANCH 31 33 ATOM 33 C LIG 1 2.645 -4.133 0.314 0.00 0.00 +0.188 C ATOM 34 N LIG 1 3.471 -3.983 1.285 0.00 0.00 -0.269 NA ATOM 35 H LIG 1 2.998 -4.177 2.169 0.00 0.00 +0.190 HD BRANCH 33 36 ATOM 36 N LIG 1 3.069 -3.949 -0.948 0.00 0.00 -0.370 N ATOM 37 H LIG 1 2.766 -4.687 -1.571 0.00 0.00 +0.159 HD ATOM 38 H LIG 1 4.082 -3.869 -0.961 0.00 0.00 +0.159 HD ENDBRANCH 33 36 ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 1 28 TORSDOF 13