REMARK Name = BDB008195 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.443 0.803 -0.177 0.00 0.00 +0.159 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 0.987 1.180 0.021 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -0.242 1.016 0.624 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -0.390 1.506 1.500 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 1.179 0.986 -1.179 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.099 1.678 0.966 0.00 0.00 +0.156 C ATOM 7 C LIG 1 1.990 3.186 1.138 0.00 0.00 +0.038 C BRANCH 6 9 ATOM 8 C LIG 1 3.970 0.108 0.697 0.00 0.00 +0.214 C ATOM 9 N LIG 1 3.387 1.320 0.382 0.00 0.00 -0.304 N ATOM 10 H LIG 1 3.523 1.635 -0.572 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 3.572 -0.617 1.602 0.00 0.00 -0.276 OA BRANCH 8 12 ATOM 12 C LIG 1 5.155 -0.220 -0.193 0.00 0.00 +0.096 C BRANCH 12 13 ATOM 13 C LIG 1 5.833 -1.529 0.208 0.00 0.00 +0.009 C BRANCH 13 15 ATOM 14 C LIG 1 6.841 -2.069 -2.072 0.00 0.00 +0.004 C ATOM 15 C LIG 1 7.101 -1.825 -0.594 0.00 0.00 -0.003 C ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 8 12 ENDBRANCH 6 9 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 16 ATOM 16 C LIG 1 -2.147 2.168 -0.323 0.00 0.00 +0.234 C ATOM 17 N LIG 1 -3.050 2.243 -1.364 0.00 0.00 -0.303 N ATOM 18 H LIG 1 -3.389 1.361 -1.732 0.00 0.00 +0.149 HD ATOM 19 O LIG 1 -1.946 3.099 0.459 0.00 0.00 -0.274 OA BRANCH 17 20 ATOM 20 C LIG 1 -4.006 3.343 -1.421 0.00 0.00 +0.156 C ATOM 21 C LIG 1 -4.376 3.659 -2.862 0.00 0.00 +0.038 C BRANCH 20 22 ATOM 22 C LIG 1 -5.259 2.918 -0.633 0.00 0.00 +0.231 C ATOM 23 O LIG 1 -5.520 1.749 -0.354 0.00 0.00 -0.274 OA ATOM 24 N LIG 1 -6.122 3.922 -0.298 0.00 0.00 -0.328 N ATOM 25 H LIG 1 -5.802 4.880 -0.232 0.00 0.00 +0.145 HD ATOM 26 H LIG 1 -6.896 3.657 0.300 0.00 0.00 +0.145 HD ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 1 16 BRANCH 1 27 ATOM 27 C LIG 1 -2.387 -0.198 0.502 0.00 0.00 +0.033 C BRANCH 27 28 ATOM 28 C LIG 1 -1.783 -1.603 0.572 0.00 0.00 +0.023 C BRANCH 28 29 ATOM 29 C LIG 1 -2.752 -2.592 1.219 0.00 0.00 +0.115 C BRANCH 29 30 ATOM 30 N LIG 1 -2.152 -3.913 1.250 0.00 0.00 -0.356 N ATOM 31 H LIG 1 -1.184 -3.901 1.558 0.00 0.00 +0.162 HD BRANCH 30 32 ATOM 32 C LIG 1 -2.792 -5.012 1.707 0.00 0.00 +0.188 C ATOM 33 N LIG 1 -4.041 -5.177 1.932 0.00 0.00 -0.269 NA ATOM 34 H LIG 1 -4.544 -4.318 1.712 0.00 0.00 +0.190 HD BRANCH 32 35 ATOM 35 N LIG 1 -1.939 -6.032 1.913 0.00 0.00 -0.370 N ATOM 36 H LIG 1 -2.473 -6.871 2.119 0.00 0.00 +0.159 HD ATOM 37 H LIG 1 -1.331 -6.193 1.120 0.00 0.00 +0.159 HD ENDBRANCH 32 35 ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 1 27 TORSDOF 15