REMARK Name = BDB043266 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.006 -0.344 2.029 0.00 0.00 +0.159 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 2.296 -0.259 1.112 0.00 0.00 -0.308 N ATOM 3 H LIG 1 2.570 -0.010 2.055 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 1.005 -0.693 0.902 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.673 -1.314 -0.108 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.385 -0.633 0.201 0.00 0.00 +0.113 C BRANCH 6 7 ATOM 7 C LIG 1 3.850 -2.078 0.502 0.00 0.00 +0.243 C BRANCH 7 8 ATOM 8 C LIG 1 4.896 -2.570 -0.501 0.00 0.00 +0.338 C ATOM 9 O LIG 1 5.944 -3.109 -0.158 0.00 0.00 -0.248 OA BRANCH 8 11 ATOM 10 C LIG 1 5.429 -2.840 -2.764 0.00 0.00 +0.280 C ATOM 11 O LIG 1 4.496 -2.381 -1.785 0.00 0.00 -0.466 OA ENDBRANCH 8 11 ENDBRANCH 7 8 BRANCH 7 12 ATOM 12 O LIG 1 4.354 -2.142 1.848 0.00 0.00 -0.379 OA ATOM 13 H LIG 1 4.990 -2.885 1.863 0.00 0.00 +0.211 HD ENDBRANCH 7 12 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 4.538 0.387 0.328 0.00 0.00 +0.029 C BRANCH 14 15 ATOM 15 C LIG 1 4.160 1.845 -0.039 0.00 0.00 -0.009 C ATOM 16 C LIG 1 3.698 2.020 -1.496 0.00 0.00 +0.003 C ATOM 17 C LIG 1 4.832 1.842 -2.503 0.00 0.00 +0.000 C ATOM 18 C LIG 1 5.997 2.781 -2.201 0.00 0.00 +0.000 C ATOM 19 C LIG 1 6.482 2.651 -0.760 0.00 0.00 +0.000 C ATOM 20 C LIG 1 5.338 2.799 0.242 0.00 0.00 +0.003 C ENDBRANCH 14 15 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 N LIG 1 -1.348 -0.591 1.547 0.00 0.00 -0.302 N ATOM 22 H LIG 1 -1.524 -1.532 1.215 0.00 0.00 +0.150 HD ATOM 23 C LIG 1 -2.080 0.421 0.950 0.00 0.00 +0.235 C ATOM 24 O LIG 1 -1.724 1.597 0.979 0.00 0.00 -0.274 OA BRANCH 23 25 ATOM 25 C LIG 1 -3.334 -0.072 0.192 0.00 0.00 +0.167 C BRANCH 25 26 ATOM 26 N LIG 1 -4.364 0.967 0.178 0.00 0.00 -0.281 N ATOM 27 C LIG 1 -5.315 1.080 1.177 0.00 0.00 +0.248 C ATOM 28 O LIG 1 -5.541 0.305 2.088 0.00 0.00 -0.270 OA ATOM 29 C LIG 1 -6.031 2.338 0.939 0.00 0.00 +0.042 A ATOM 30 C LIG 1 -5.451 2.966 -0.162 0.00 0.00 -0.018 A ATOM 31 C LIG 1 -5.935 4.184 -0.604 0.00 0.00 +0.006 A ATOM 32 C LIG 1 -7.013 4.754 0.083 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -7.588 4.108 1.194 0.00 0.00 +0.001 A ATOM 34 C LIG 1 -7.094 2.880 1.636 0.00 0.00 +0.013 A ATOM 35 C LIG 1 -4.320 2.141 -0.684 0.00 0.00 +0.144 C ENDBRANCH 25 26 BRANCH 25 36 ATOM 36 C LIG 1 -2.900 -0.553 -1.206 0.00 0.00 +0.067 C BRANCH 36 37 ATOM 37 C LIG 1 -3.971 -1.128 -2.112 0.00 0.00 -0.045 A ATOM 38 C LIG 1 -3.728 -1.158 -3.495 0.00 0.00 +0.004 A ATOM 39 C LIG 1 -4.668 -1.694 -4.377 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -5.861 -2.219 -3.888 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -6.110 -2.211 -2.518 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -5.169 -1.675 -1.634 0.00 0.00 +0.004 A ENDBRANCH 36 37 ENDBRANCH 25 36 ENDBRANCH 23 25 ENDBRANCH 1 21 BRANCH 1 43 ATOM 43 C LIG 1 0.289 -1.059 3.361 0.00 0.00 +0.034 C BRANCH 43 44 ATOM 44 C LIG 1 -0.141 -2.538 3.489 0.00 0.00 -0.015 C ATOM 45 C LIG 1 0.599 -3.470 2.534 0.00 0.00 +0.007 C ATOM 46 C LIG 1 0.086 -3.008 4.931 0.00 0.00 +0.007 C ENDBRANCH 43 44 ENDBRANCH 1 43 TORSDOF 15