REMARK Name = BDB011917 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.942 0.280 -0.191 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -0.085 -0.804 -0.305 0.00 0.00 -0.284 N ATOM 3 C LIG 1 1.285 -0.630 0.217 0.00 0.00 +0.193 C ATOM 4 C LIG 1 1.901 -1.929 0.714 0.00 0.00 -0.015 A ATOM 5 C LIG 1 1.629 -3.126 0.029 0.00 0.00 -0.040 A ATOM 6 C LIG 1 2.245 -4.317 0.421 0.00 0.00 +0.004 A ATOM 7 C LIG 1 3.110 -4.327 1.514 0.00 0.00 +0.000 A ATOM 8 C LIG 1 3.362 -3.150 2.217 0.00 0.00 +0.000 A ATOM 9 C LIG 1 0.675 -3.071 -1.131 0.00 0.00 +0.054 C ATOM 10 C LIG 1 2.762 -1.954 1.820 0.00 0.00 +0.006 A ATOM 11 C LIG 1 -0.484 -2.124 -0.809 0.00 0.00 +0.113 C ATOM 12 O LIG 1 -0.587 1.318 0.385 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 13 ATOM 13 C LIG 1 2.162 0.016 -0.902 0.00 0.00 +0.242 C ATOM 14 N LIG 1 3.279 0.671 -0.404 0.00 0.00 -0.279 N ATOM 15 H LIG 1 3.565 0.434 0.540 0.00 0.00 +0.155 HD ATOM 16 O LIG 1 1.896 -0.112 -2.096 0.00 0.00 -0.273 OA BRANCH 14 17 ATOM 17 C LIG 1 4.220 1.433 -1.134 0.00 0.00 +0.105 A ATOM 18 C LIG 1 4.006 2.023 -2.382 0.00 0.00 +0.147 A ATOM 19 F LIG 1 2.812 1.990 -2.988 0.00 0.00 -0.203 F ATOM 20 C LIG 1 5.017 2.754 -3.015 0.00 0.00 +0.040 A ATOM 21 C LIG 1 6.258 2.922 -2.402 0.00 0.00 +0.006 A ATOM 22 C LIG 1 6.479 2.369 -1.144 0.00 0.00 +0.040 A ATOM 23 C LIG 1 5.463 1.642 -0.524 0.00 0.00 +0.147 A ATOM 24 F LIG 1 5.695 1.119 0.691 0.00 0.00 -0.203 F ENDBRANCH 14 17 ENDBRANCH 3 13 BRANCH 1 25 ATOM 25 C LIG 1 -2.367 0.197 -0.797 0.00 0.00 +0.162 C BRANCH 25 27 ATOM 26 C LIG 1 -3.792 0.046 1.212 0.00 0.00 +0.230 C ATOM 27 N LIG 1 -3.255 0.813 0.195 0.00 0.00 -0.302 N ATOM 28 H LIG 1 -3.027 1.771 0.436 0.00 0.00 +0.150 HD ATOM 29 O LIG 1 -3.707 -1.181 1.242 0.00 0.00 -0.274 OA BRANCH 26 30 ATOM 30 C LIG 1 -4.461 0.869 2.338 0.00 0.00 +0.137 C ATOM 31 C LIG 1 -3.405 1.129 3.412 0.00 0.00 +0.034 C BRANCH 30 33 ATOM 32 C LIG 1 -6.319 0.744 3.938 0.00 0.00 +0.101 C ATOM 33 N LIG 1 -5.647 0.131 2.808 0.00 0.00 -0.309 NA ATOM 34 H LIG 1 -5.366 -0.828 3.031 0.00 0.00 +0.122 HD ENDBRANCH 30 33 ENDBRANCH 26 30 ENDBRANCH 25 27 BRANCH 25 35 ATOM 35 C LIG 1 -2.497 0.922 -2.160 0.00 0.00 +0.012 C ATOM 36 C LIG 1 -1.833 0.140 -3.295 0.00 0.00 +0.009 C ATOM 37 C LIG 1 -1.974 2.363 -2.161 0.00 0.00 +0.009 C ENDBRANCH 25 35 ENDBRANCH 1 25 TORSDOF 7