REMARK Name = BDB042174 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.351 -0.917 0.672 0.00 0.00 -0.295 NA ATOM 2 C LIG 1 -1.489 -1.349 1.514 0.00 0.00 +0.103 C ATOM 3 C LIG 1 -2.849 -1.601 0.791 0.00 0.00 +0.072 C ATOM 4 N LIG 1 -3.186 -0.366 0.043 0.00 0.00 -0.283 NA ATOM 5 C LIG 1 -2.217 -0.465 -1.076 0.00 0.00 +0.072 C ATOM 6 C LIG 1 -2.314 -1.921 -1.540 0.00 0.00 +0.022 C ATOM 7 C LIG 1 -2.728 -2.685 -0.285 0.00 0.00 +0.022 C ATOM 8 C LIG 1 -0.802 -0.135 -0.504 0.00 0.00 +0.103 C ENDROOT BRANCH 1 9 ATOM 9 C LIG 1 0.577 -2.005 0.356 0.00 0.00 +0.119 C BRANCH 9 16 ATOM 10 N LIG 1 5.981 0.752 -0.230 0.00 0.00 -0.282 N ATOM 11 C LIG 1 5.689 -0.052 -1.327 0.00 0.00 +0.248 C ATOM 12 O LIG 1 6.350 -0.227 -2.332 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 4.386 -0.674 -1.073 0.00 0.00 +0.042 A ATOM 14 C LIG 1 3.881 -0.145 0.110 0.00 0.00 -0.018 A ATOM 15 C LIG 1 2.650 -0.558 0.588 0.00 0.00 +0.010 A ATOM 16 C LIG 1 1.924 -1.516 -0.148 0.00 0.00 -0.033 A ATOM 17 C LIG 1 2.466 -2.041 -1.346 0.00 0.00 +0.005 A ATOM 18 C LIG 1 3.708 -1.615 -1.822 0.00 0.00 +0.014 A ATOM 19 C LIG 1 4.824 0.870 0.658 0.00 0.00 +0.144 C BRANCH 10 26 ATOM 20 O LIG 1 9.385 0.568 3.013 0.00 0.00 -0.275 OA ATOM 21 C LIG 1 8.806 0.959 2.003 0.00 0.00 +0.219 C ATOM 22 N LIG 1 8.047 2.101 2.026 0.00 0.00 -0.255 N ATOM 23 H LIG 1 8.014 2.585 2.913 0.00 0.00 +0.158 HD ATOM 24 C LIG 1 7.149 2.529 1.077 0.00 0.00 +0.240 C ATOM 25 O LIG 1 6.355 3.430 1.342 0.00 0.00 -0.273 OA ATOM 26 C LIG 1 7.084 1.720 -0.229 0.00 0.00 +0.163 C ATOM 27 C LIG 1 8.457 1.079 -0.467 0.00 0.00 +0.041 C ATOM 28 C LIG 1 8.834 0.188 0.706 0.00 0.00 +0.098 C ENDBRANCH 10 26 ENDBRANCH 9 16 ENDBRANCH 1 9 BRANCH 4 29 ATOM 29 C LIG 1 -4.607 -0.277 -0.383 0.00 0.00 +0.118 C BRANCH 29 30 ATOM 30 C LIG 1 -5.582 -0.296 0.803 0.00 0.00 -0.026 A ATOM 31 C LIG 1 -5.356 0.474 1.958 0.00 0.00 +0.005 A ATOM 32 C LIG 1 -6.260 0.450 3.021 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -7.406 -0.338 2.944 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -7.650 -1.101 1.804 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -6.747 -1.080 0.740 0.00 0.00 +0.005 A ENDBRANCH 29 30 BRANCH 29 36 ATOM 36 C LIG 1 -4.887 0.953 -1.259 0.00 0.00 -0.026 A ATOM 37 C LIG 1 -4.378 2.222 -0.935 0.00 0.00 +0.005 A ATOM 38 C LIG 1 -4.654 3.329 -1.739 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -5.448 3.186 -2.875 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -5.968 1.937 -3.207 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -5.693 0.828 -2.404 0.00 0.00 +0.005 A ENDBRANCH 29 36 ENDBRANCH 4 29 TORSDOF 6