REMARK Name = BDB016029 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.645 2.036 0.174 0.00 0.00 +0.162 A ATOM 2 N LIG 1 -0.112 0.927 0.260 0.00 0.00 -0.212 NA ATOM 3 C LIG 1 -1.445 1.035 0.061 0.00 0.00 +0.133 A ATOM 4 C LIG 1 -2.040 2.266 -0.232 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -1.169 3.340 -0.291 0.00 0.00 +0.125 A ATOM 6 N LIG 1 0.164 3.259 -0.102 0.00 0.00 -0.235 NA ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -2.217 -0.149 0.105 0.00 0.00 -0.314 N ATOM 8 C LIG 1 -2.473 -0.655 -1.264 0.00 0.00 +0.111 C ATOM 9 C LIG 1 -2.027 -2.112 -1.265 0.00 0.00 +0.026 C ATOM 10 C LIG 1 -1.075 -2.242 -0.090 0.00 0.00 +0.026 C ATOM 11 C LIG 1 -1.214 -3.692 0.350 0.00 0.00 +0.086 C ATOM 12 N LIG 1 -2.365 -4.260 -0.380 0.00 0.00 -0.315 NA ATOM 13 H LIG 1 -2.006 -4.822 -1.153 0.00 0.00 +0.122 HD ATOM 14 C LIG 1 -3.111 -3.122 -0.935 0.00 0.00 +0.086 C ATOM 15 C LIG 1 -1.637 -1.236 0.915 0.00 0.00 +0.111 C ENDBRANCH 3 7 BRANCH 1 18 ATOM 16 C LIG 1 4.063 0.465 0.824 0.00 0.00 -0.014 A ATOM 17 C LIG 1 2.682 0.627 0.624 0.00 0.00 +0.020 A ATOM 18 C LIG 1 2.099 1.891 0.386 0.00 0.00 +0.020 A ATOM 19 C LIG 1 2.963 3.001 0.358 0.00 0.00 +0.011 A ATOM 20 C LIG 1 4.338 2.858 0.558 0.00 0.00 +0.001 A ATOM 21 C LIG 1 4.884 1.596 0.790 0.00 0.00 +0.008 A BRANCH 16 26 ATOM 22 C LIG 1 7.122 -3.447 0.988 0.00 0.00 +0.172 C ATOM 23 N LIG 1 5.977 -2.580 1.125 0.00 0.00 -0.274 N ATOM 24 N LIG 1 4.848 -3.058 1.676 0.00 0.00 -0.179 NA ATOM 25 C LIG 1 4.019 -2.011 1.643 0.00 0.00 +0.142 A ATOM 26 C LIG 1 4.609 -0.860 1.069 0.00 0.00 +0.020 A ATOM 27 C LIG 1 5.885 -1.273 0.743 0.00 0.00 +0.116 A ENDBRANCH 16 26 ENDBRANCH 1 18 BRANCH 4 28 ATOM 28 C LIG 1 -3.467 2.458 -0.428 0.00 0.00 +0.024 A ATOM 29 C LIG 1 -4.037 3.366 -1.299 0.00 0.00 +0.116 A ATOM 30 N LIG 1 -5.390 3.220 -1.174 0.00 0.00 -0.274 N ATOM 31 C LIG 1 -6.413 3.950 -1.883 0.00 0.00 +0.172 C ATOM 32 N LIG 1 -5.747 2.279 -0.284 0.00 0.00 -0.179 NA ATOM 33 C LIG 1 -4.578 1.818 0.171 0.00 0.00 +0.143 A ENDBRANCH 4 28 TORSDOF 4