REMARK Name = BDB008162 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.508 -0.445 0.349 0.00 0.00 +0.159 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.807 -0.739 -0.529 0.00 0.00 +0.237 C ATOM 3 N LIG 1 0.947 -0.339 0.463 0.00 0.00 -0.302 N ATOM 4 H LIG 1 1.263 0.294 1.191 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 1.407 -1.383 -1.503 0.00 0.00 -0.273 OA BRANCH 2 6 ATOM 6 C LIG 1 3.330 -0.473 -0.286 0.00 0.00 +0.111 C ATOM 7 C LIG 1 3.809 -1.490 0.781 0.00 0.00 +0.035 C ATOM 8 C LIG 1 5.288 -1.317 1.134 0.00 0.00 +0.003 C ATOM 9 C LIG 1 5.609 0.111 1.567 0.00 0.00 +0.000 C ATOM 10 C LIG 1 5.123 1.140 0.550 0.00 0.00 +0.003 C ATOM 11 C LIG 1 3.638 0.949 0.238 0.00 0.00 +0.035 C BRANCH 6 14 ATOM 12 C LIG 1 4.529 -0.624 -3.913 0.00 0.00 +0.109 C ATOM 13 C LIG 1 3.972 0.025 -2.672 0.00 0.00 +0.211 C ATOM 14 N LIG 1 4.015 -0.794 -1.563 0.00 0.00 -0.302 N ATOM 15 H LIG 1 3.990 -1.780 -1.796 0.00 0.00 +0.150 HD ATOM 16 O LIG 1 3.525 1.164 -2.690 0.00 0.00 -0.276 OA ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 17 ATOM 17 C LIG 1 -1.101 0.754 1.125 0.00 0.00 +0.234 C ATOM 18 N LIG 1 -2.432 1.002 0.898 0.00 0.00 -0.302 N ATOM 19 H LIG 1 -2.975 0.353 0.314 0.00 0.00 +0.150 HD ATOM 20 O LIG 1 -0.415 1.422 1.903 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 C LIG 1 -3.192 2.006 1.628 0.00 0.00 +0.161 C BRANCH 21 22 ATOM 22 C LIG 1 -4.438 1.355 2.278 0.00 0.00 +0.231 C ATOM 23 O LIG 1 -4.897 0.255 1.975 0.00 0.00 -0.274 OA ATOM 24 N LIG 1 -5.064 2.111 3.232 0.00 0.00 -0.328 N ATOM 25 H LIG 1 -5.826 1.667 3.729 0.00 0.00 +0.145 HD ATOM 26 H LIG 1 -4.592 2.880 3.689 0.00 0.00 +0.145 HD ENDBRANCH 21 22 BRANCH 21 27 ATOM 27 C LIG 1 -3.578 3.216 0.746 0.00 0.00 +0.012 C ATOM 28 C LIG 1 -2.339 4.018 0.332 0.00 0.00 +0.009 C ATOM 29 C LIG 1 -4.380 2.820 -0.498 0.00 0.00 +0.009 C ENDBRANCH 21 27 ENDBRANCH 18 21 ENDBRANCH 1 17 BRANCH 1 30 ATOM 30 C LIG 1 -1.019 -1.751 0.964 0.00 0.00 +0.033 C BRANCH 30 31 ATOM 31 C LIG 1 -0.930 -3.009 0.091 0.00 0.00 +0.023 C BRANCH 31 32 ATOM 32 C LIG 1 -1.479 -2.977 -1.341 0.00 0.00 +0.115 C BRANCH 32 33 ATOM 33 N LIG 1 -2.623 -2.112 -1.569 0.00 0.00 -0.356 N ATOM 34 H LIG 1 -2.353 -1.225 -1.986 0.00 0.00 +0.162 HD BRANCH 33 35 ATOM 35 C LIG 1 -3.666 -1.938 -0.740 0.00 0.00 +0.188 C ATOM 36 N LIG 1 -4.088 -0.744 -0.527 0.00 0.00 -0.269 NA ATOM 37 H LIG 1 -4.835 -0.766 0.187 0.00 0.00 +0.190 HD BRANCH 35 38 ATOM 38 N LIG 1 -4.156 -3.041 -0.155 0.00 0.00 -0.370 N ATOM 39 H LIG 1 -4.135 -3.848 -0.766 0.00 0.00 +0.159 HD ATOM 40 H LIG 1 -5.064 -2.922 0.275 0.00 0.00 +0.159 HD ENDBRANCH 35 38 ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 1 30 TORSDOF 13