REMARK Name = BDB008209 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.923 0.238 -0.485 0.00 0.00 +0.159 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -0.968 1.622 -1.317 0.00 0.00 +0.237 C ATOM 3 N LIG 1 -0.291 1.022 -0.271 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -0.842 0.830 0.564 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -0.531 1.570 -2.470 0.00 0.00 -0.273 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.330 2.310 -0.925 0.00 0.00 +0.110 C BRANCH 6 7 ATOM 7 N LIG 1 -3.369 1.278 -0.691 0.00 0.00 -0.301 N ATOM 8 H LIG 1 -4.246 1.430 -1.169 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -3.357 0.310 0.288 0.00 0.00 +0.216 C ATOM 10 O LIG 1 -2.393 0.103 1.023 0.00 0.00 -0.276 OA BRANCH 9 11 ATOM 11 C LIG 1 -4.652 -0.494 0.347 0.00 0.00 +0.069 C ATOM 12 C LIG 1 -4.820 -1.325 -0.920 0.00 0.00 +0.017 C ATOM 13 C LIG 1 -4.699 -1.386 1.578 0.00 0.00 +0.017 C ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 15 ATOM 14 C LIG 1 -3.105 2.543 -3.442 0.00 0.00 +0.006 C ATOM 15 C LIG 1 -2.811 3.225 -2.103 0.00 0.00 +0.032 C ENDBRANCH 6 15 BRANCH 6 16 ATOM 16 C LIG 1 -2.111 3.200 0.342 0.00 0.00 +0.032 C ATOM 17 C LIG 1 -3.326 3.998 0.804 0.00 0.00 +0.006 C ENDBRANCH 6 16 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 18 ATOM 18 C LIG 1 0.631 -1.277 -0.478 0.00 0.00 +0.234 C ATOM 19 N LIG 1 -0.192 -1.720 0.533 0.00 0.00 -0.300 N ATOM 20 H LIG 1 -0.924 -1.081 0.843 0.00 0.00 +0.150 HD ATOM 21 O LIG 1 1.232 -2.052 -1.223 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 -0.423 -3.139 0.843 0.00 0.00 +0.110 C ATOM 23 C LIG 1 -0.972 -3.252 2.275 0.00 0.00 +0.035 C ATOM 24 C LIG 1 -0.688 -4.688 2.690 0.00 0.00 +0.003 C ATOM 25 C LIG 1 0.581 -5.084 1.941 0.00 0.00 +0.003 C ATOM 26 C LIG 1 0.874 -3.961 0.952 0.00 0.00 +0.035 C BRANCH 22 27 ATOM 27 C LIG 1 -1.414 -3.738 -0.198 0.00 0.00 +0.234 C ATOM 28 O LIG 1 -2.553 -4.109 0.073 0.00 0.00 -0.274 OA ATOM 29 N LIG 1 -0.941 -3.842 -1.477 0.00 0.00 -0.328 N ATOM 30 H LIG 1 -1.588 -4.118 -2.200 0.00 0.00 +0.145 HD ATOM 31 H LIG 1 -0.104 -3.333 -1.747 0.00 0.00 +0.145 HD ENDBRANCH 22 27 ENDBRANCH 19 22 ENDBRANCH 1 18 BRANCH 1 32 ATOM 32 C LIG 1 1.939 0.585 0.611 0.00 0.00 +0.033 C BRANCH 32 33 ATOM 33 C LIG 1 3.320 -0.060 0.439 0.00 0.00 +0.023 C BRANCH 33 34 ATOM 34 C LIG 1 4.021 0.224 -0.893 0.00 0.00 +0.115 C BRANCH 34 35 ATOM 35 N LIG 1 4.145 1.653 -1.151 0.00 0.00 -0.356 N ATOM 36 H LIG 1 3.283 2.057 -1.492 0.00 0.00 +0.162 HD BRANCH 35 37 ATOM 37 C LIG 1 4.903 2.486 -0.391 0.00 0.00 +0.192 C ATOM 38 N LIG 1 4.519 3.692 -0.139 0.00 0.00 -0.268 NA ATOM 39 H LIG 1 3.628 3.865 -0.600 0.00 0.00 +0.190 HD BRANCH 37 40 ATOM 40 N LIG 1 6.083 1.973 0.086 0.00 0.00 -0.349 N ATOM 41 C LIG 1 6.649 2.610 1.275 0.00 0.00 +0.145 C ATOM 42 C LIG 1 7.111 1.646 -0.906 0.00 0.00 +0.145 C ENDBRANCH 37 40 ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 1 32 TORSDOF 15