REMARK Name = BDB061881 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.057 -0.019 0.564 0.00 0.00 +0.237 C ATOM 2 N LIG 1 1.245 -0.737 1.411 0.00 0.00 -0.288 N ATOM 3 C LIG 1 0.214 -1.622 0.881 0.00 0.00 +0.162 C ATOM 4 C LIG 1 -0.081 -2.583 2.033 0.00 0.00 +0.033 C ATOM 5 C LIG 1 0.199 -1.735 3.270 0.00 0.00 +0.021 C ATOM 6 C LIG 1 1.392 -0.890 2.849 0.00 0.00 +0.109 C ATOM 7 O LIG 1 1.956 -0.115 -0.665 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -1.053 -0.824 0.494 0.00 0.00 +0.234 C ATOM 9 N LIG 1 -1.937 -1.534 -0.297 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -1.845 -2.544 -0.288 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 -1.280 0.320 0.881 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 -3.300 -1.042 -0.517 0.00 0.00 +0.163 C BRANCH 12 13 ATOM 13 C LIG 1 -4.199 -1.805 0.474 0.00 0.00 +0.231 C ATOM 14 O LIG 1 -3.899 -2.903 0.942 0.00 0.00 -0.274 OA ATOM 15 N LIG 1 -5.388 -1.218 0.794 0.00 0.00 -0.328 N ATOM 16 H LIG 1 -6.024 -1.736 1.386 0.00 0.00 +0.145 HD ATOM 17 H LIG 1 -5.751 -0.419 0.288 0.00 0.00 +0.145 HD ENDBRANCH 12 13 BRANCH 12 18 ATOM 18 C LIG 1 -3.736 -1.305 -1.965 0.00 0.00 +0.067 C BRANCH 18 19 ATOM 19 C LIG 1 -5.010 -0.592 -2.353 0.00 0.00 -0.045 A ATOM 20 C LIG 1 -5.024 0.801 -2.508 0.00 0.00 +0.004 A ATOM 21 C LIG 1 -6.207 1.463 -2.839 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -7.384 0.741 -3.021 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -7.379 -0.645 -2.877 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -6.198 -1.310 -2.546 0.00 0.00 +0.004 A ENDBRANCH 18 19 ENDBRANCH 12 18 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 1 25 ATOM 25 C LIG 1 3.060 0.973 1.195 0.00 0.00 +0.162 C BRANCH 25 26 ATOM 26 N LIG 1 4.151 1.157 0.235 0.00 0.00 -0.302 N ATOM 27 H LIG 1 3.825 1.339 -0.707 0.00 0.00 +0.150 HD ATOM 28 C LIG 1 5.304 0.407 0.342 0.00 0.00 +0.230 C ATOM 29 O LIG 1 5.577 -0.237 1.357 0.00 0.00 -0.274 OA BRANCH 28 30 ATOM 30 C LIG 1 6.303 0.530 -0.841 0.00 0.00 +0.135 C ATOM 31 C LIG 1 5.655 0.504 -2.218 0.00 0.00 +0.033 C BRANCH 30 32 ATOM 32 N LIG 1 7.266 -0.589 -0.773 0.00 0.00 -0.320 NA ATOM 33 H LIG 1 7.444 -0.782 0.217 0.00 0.00 +0.119 HD ATOM 34 H LIG 1 8.153 -0.297 -1.176 0.00 0.00 +0.119 HD ENDBRANCH 30 32 ENDBRANCH 28 30 ENDBRANCH 25 26 BRANCH 25 36 ATOM 35 C LIG 1 3.296 3.191 2.391 0.00 0.00 +0.009 C ATOM 36 C LIG 1 2.365 2.307 1.556 0.00 0.00 +0.012 C ATOM 37 C LIG 1 1.864 3.089 0.337 0.00 0.00 +0.009 C ENDBRANCH 25 36 ENDBRANCH 1 25 TORSDOF 10