REMARK Name = BDB043025 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.056 3.823 0.567 0.00 0.00 +0.019 A ATOM 2 C LIG 1 -0.146 2.462 0.429 0.00 0.00 +0.163 A ATOM 3 N LIG 1 1.089 1.837 0.658 0.00 0.00 -0.200 N ATOM 4 C LIG 1 1.210 0.420 0.593 0.00 0.00 +0.126 A ATOM 5 C LIG 1 0.100 -0.285 0.305 0.00 0.00 +0.087 A ATOM 6 C LIG 1 -1.179 0.453 0.063 0.00 0.00 +0.124 A ATOM 7 N LIG 1 2.058 2.768 0.924 0.00 0.00 -0.171 NA ATOM 8 N LIG 1 -1.277 1.758 0.132 0.00 0.00 -0.213 NA ATOM 9 C LIG 1 1.426 3.938 0.871 0.00 0.00 +0.141 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -2.049 4.852 1.473 0.00 0.00 +0.012 C ATOM 11 C LIG 1 -0.933 4.941 0.430 0.00 0.00 +0.018 C ATOM 12 C LIG 1 -1.517 5.023 -0.982 0.00 0.00 +0.012 C ENDBRANCH 1 11 BRANCH 6 13 ATOM 13 N LIG 1 -2.353 -0.194 -0.246 0.00 0.00 -0.329 N ATOM 14 H LIG 1 -3.049 0.502 -0.500 0.00 0.00 +0.147 HD BRANCH 13 15 ATOM 15 C LIG 1 -2.426 -1.434 -0.999 0.00 0.00 +0.109 C BRANCH 15 16 ATOM 16 C LIG 1 -3.867 -1.948 -1.140 0.00 0.00 +0.037 C ATOM 17 C LIG 1 -4.691 -1.108 -2.137 0.00 0.00 +0.133 C ATOM 18 C LIG 1 -6.195 -1.083 -1.783 0.00 0.00 +0.112 C ATOM 19 N LIG 1 -6.660 -2.364 -1.240 0.00 0.00 -0.314 NA ATOM 20 H LIG 1 -6.507 -3.107 -1.920 0.00 0.00 +0.122 HD ATOM 21 C LIG 1 -5.979 -2.708 0.014 0.00 0.00 +0.081 C ATOM 22 C LIG 1 -4.602 -2.060 0.201 0.00 0.00 +0.023 C BRANCH 17 23 ATOM 23 O LIG 1 -4.492 -1.645 -3.449 0.00 0.00 -0.390 OA ATOM 24 H LIG 1 -5.093 -2.402 -3.555 0.00 0.00 +0.210 HD ENDBRANCH 17 23 ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 6 13 BRANCH 4 25 ATOM 25 N LIG 1 2.426 -0.222 0.831 0.00 0.00 -0.323 N ATOM 26 H LIG 1 2.473 -1.203 0.557 0.00 0.00 +0.148 HD BRANCH 25 27 ATOM 27 C LIG 1 3.751 0.387 0.831 0.00 0.00 +0.160 C BRANCH 27 28 ATOM 28 C LIG 1 4.878 -0.610 0.833 0.00 0.00 +0.077 A ATOM 29 N LIG 1 4.676 -1.908 0.391 0.00 0.00 -0.231 NA ATOM 30 C LIG 1 5.838 -2.511 0.524 0.00 0.00 +0.138 A ATOM 31 N LIG 1 6.801 -1.648 1.042 0.00 0.00 -0.304 N ATOM 32 C LIG 1 8.118 -2.022 1.286 0.00 0.00 +0.131 A ATOM 33 C LIG 1 8.484 -3.281 1.010 0.00 0.00 +0.140 A ATOM 34 C LIG 1 7.520 -4.218 0.470 0.00 0.00 +0.043 A ATOM 35 F LIG 1 9.745 -3.701 1.226 0.00 0.00 -0.204 F ATOM 36 C LIG 1 6.245 -3.846 0.236 0.00 0.00 +0.049 A ATOM 37 C LIG 1 6.188 -0.437 1.236 0.00 0.00 +0.117 A ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 4 25 TORSDOF 8