REMARK Name = BDB042123 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.066 -0.909 -0.844 0.00 0.00 -0.298 NA ATOM 2 C LIG 1 1.431 -0.491 0.518 0.00 0.00 +0.085 C ATOM 3 C LIG 1 0.362 -0.816 1.573 0.00 0.00 +0.022 C ATOM 4 C LIG 1 -1.069 -0.801 1.002 0.00 0.00 -0.025 C ATOM 5 C LIG 1 -2.075 -1.187 2.103 0.00 0.00 +0.022 C ATOM 6 C LIG 1 -3.534 -1.135 1.618 0.00 0.00 +0.086 C ATOM 7 N LIG 1 -3.799 -0.099 0.596 0.00 0.00 -0.292 NA ATOM 8 C LIG 1 -2.891 1.037 0.793 0.00 0.00 +0.086 C ATOM 9 C LIG 1 -1.437 0.627 0.501 0.00 0.00 +0.022 C ATOM 10 C LIG 1 -1.128 -1.828 -0.169 0.00 0.00 +0.022 C ATOM 11 C LIG 1 0.234 -2.109 -0.827 0.00 0.00 +0.085 C ENDROOT BRANCH 1 12 ATOM 12 C LIG 1 2.240 -1.067 -1.711 0.00 0.00 +0.120 C BRANCH 12 18 ATOM 13 N LIG 1 6.168 0.901 -0.561 0.00 0.00 -0.282 N ATOM 14 C LIG 1 5.989 2.012 -1.368 0.00 0.00 +0.248 C ATOM 15 O LIG 1 6.750 2.946 -1.535 0.00 0.00 -0.270 OA ATOM 16 C LIG 1 4.674 1.868 -1.999 0.00 0.00 +0.042 A ATOM 17 C LIG 1 4.125 0.645 -1.604 0.00 0.00 -0.014 A ATOM 18 C LIG 1 2.876 0.255 -2.073 0.00 0.00 -0.028 A ATOM 19 C LIG 1 2.199 1.153 -2.924 0.00 0.00 +0.005 A ATOM 20 C LIG 1 2.767 2.382 -3.307 0.00 0.00 +0.001 A ATOM 21 C LIG 1 4.028 2.750 -2.845 0.00 0.00 +0.013 A ATOM 22 C LIG 1 5.077 -0.057 -0.689 0.00 0.00 +0.145 C BRANCH 13 29 ATOM 23 O LIG 1 10.100 -1.650 2.287 0.00 0.00 -0.275 OA ATOM 24 C LIG 1 9.355 -0.915 1.647 0.00 0.00 +0.219 C ATOM 25 N LIG 1 9.225 -1.050 0.288 0.00 0.00 -0.255 N ATOM 26 H LIG 1 9.722 -1.834 -0.113 0.00 0.00 +0.158 HD ATOM 27 C LIG 1 8.196 -0.558 -0.484 0.00 0.00 +0.240 C ATOM 28 O LIG 1 7.952 -1.059 -1.580 0.00 0.00 -0.273 OA ATOM 29 C LIG 1 7.420 0.619 0.128 0.00 0.00 +0.163 C ATOM 30 C LIG 1 7.207 0.363 1.617 0.00 0.00 +0.041 C ATOM 31 C LIG 1 8.557 0.190 2.297 0.00 0.00 +0.098 C ENDBRANCH 13 29 ENDBRANCH 12 18 ENDBRANCH 1 12 BRANCH 7 32 ATOM 32 C LIG 1 -5.238 0.305 0.590 0.00 0.00 +0.117 C BRANCH 32 33 ATOM 33 C LIG 1 -5.569 1.385 -0.450 0.00 0.00 -0.026 A ATOM 34 C LIG 1 -6.313 2.517 -0.069 0.00 0.00 +0.005 A ATOM 35 C LIG 1 -6.628 3.509 -0.999 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -6.211 3.382 -2.323 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -5.479 2.264 -2.720 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -5.161 1.272 -1.791 0.00 0.00 +0.005 A ENDBRANCH 32 33 BRANCH 32 39 ATOM 39 C LIG 1 -6.207 -0.875 0.424 0.00 0.00 -0.026 A ATOM 40 C LIG 1 -7.357 -0.954 1.228 0.00 0.00 +0.005 A ATOM 41 C LIG 1 -8.258 -2.011 1.082 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -8.026 -3.001 0.130 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -6.897 -2.933 -0.682 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -5.997 -1.876 -0.540 0.00 0.00 +0.005 A ENDBRANCH 32 39 ENDBRANCH 7 32 TORSDOF 6