REMARK Name = BDB037024 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.448 2.988 2.904 0.00 0.00 -0.338 N ATOM 2 H LIG 1 -3.380 1.982 3.097 0.00 0.00 +0.146 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -4.232 3.204 1.756 0.00 0.00 +0.040 A ATOM 4 C LIG 1 -4.749 2.155 1.008 0.00 0.00 +0.070 A ATOM 5 C LIG 1 -4.614 0.710 1.186 0.00 0.00 +0.256 C ATOM 6 N LIG 1 -5.288 0.112 0.155 0.00 0.00 -0.222 N ATOM 7 C LIG 1 -5.773 1.043 -0.722 0.00 0.00 +0.255 C ATOM 8 O LIG 1 -6.317 0.873 -1.795 0.00 0.00 -0.270 OA ATOM 9 O LIG 1 -3.985 0.183 2.087 0.00 0.00 -0.269 OA ATOM 10 C LIG 1 -5.470 2.355 -0.156 0.00 0.00 +0.051 A ATOM 11 C LIG 1 -5.753 3.618 -0.636 0.00 0.00 +0.014 A ATOM 12 C LIG 1 -5.279 4.699 0.108 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -4.529 4.493 1.287 0.00 0.00 +0.024 A BRANCH 6 14 ATOM 14 C LIG 1 -5.217 -1.320 -0.092 0.00 0.00 +0.171 C ATOM 15 C LIG 1 -4.056 -1.609 -1.052 0.00 0.00 +0.240 C ATOM 16 O LIG 1 -3.066 -0.885 -1.168 0.00 0.00 -0.273 OA ATOM 17 N LIG 1 -4.131 -2.801 -1.737 0.00 0.00 -0.255 N ATOM 18 H LIG 1 -3.358 -3.011 -2.354 0.00 0.00 +0.158 HD ATOM 19 C LIG 1 -5.144 -3.727 -1.716 0.00 0.00 +0.219 C ATOM 20 O LIG 1 -5.063 -4.765 -2.365 0.00 0.00 -0.275 OA ATOM 21 C LIG 1 -6.311 -3.434 -0.801 0.00 0.00 +0.098 C ATOM 22 C LIG 1 -6.509 -1.936 -0.623 0.00 0.00 +0.041 C ENDBRANCH 6 14 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 -2.086 3.558 2.831 0.00 0.00 +0.160 C BRANCH 23 27 ATOM 24 N LIG 1 -0.158 1.984 0.183 0.00 0.00 -0.251 N ATOM 25 N LIG 1 0.236 3.264 0.086 0.00 0.00 -0.065 NA ATOM 26 N LIG 1 -0.397 3.948 1.030 0.00 0.00 -0.133 NA ATOM 27 C LIG 1 -1.196 3.078 1.728 0.00 0.00 +0.100 A ATOM 28 C LIG 1 -1.031 1.809 1.213 0.00 0.00 +0.135 A BRANCH 24 29 ATOM 29 C LIG 1 0.308 0.990 -0.759 0.00 0.00 +0.148 C BRANCH 29 34 ATOM 30 C LIG 1 5.263 -1.842 -0.454 0.00 0.00 +0.403 C ATOM 31 N LIG 1 4.042 -1.179 -0.366 0.00 0.00 -0.267 N ATOM 32 C LIG 1 3.880 0.005 0.472 0.00 0.00 +0.111 C ATOM 33 C LIG 1 2.740 0.901 -0.008 0.00 0.00 +0.024 C ATOM 34 C LIG 1 1.438 0.109 -0.204 0.00 0.00 +0.013 C ATOM 35 C LIG 1 1.702 -1.065 -1.157 0.00 0.00 +0.024 C ATOM 36 C LIG 1 2.840 -1.947 -0.656 0.00 0.00 +0.111 C ATOM 37 O LIG 1 5.391 -2.961 -0.936 0.00 0.00 -0.226 OA BRANCH 30 38 ATOM 38 O LIG 1 6.285 -1.108 0.055 0.00 0.00 -0.445 OA BRANCH 38 40 ATOM 39 C LIG 1 8.158 -1.833 -1.374 0.00 0.00 +0.055 C ATOM 40 C LIG 1 7.646 -1.611 0.053 0.00 0.00 +0.107 C ATOM 41 C LIG 1 8.473 -0.490 0.702 0.00 0.00 +0.055 C ATOM 42 C LIG 1 7.775 -2.873 0.913 0.00 0.00 +0.055 C ENDBRANCH 38 40 ENDBRANCH 30 38 ENDBRANCH 29 34 ENDBRANCH 24 29 ENDBRANCH 23 27 ENDBRANCH 1 23 TORSDOF 8