REMARK Name = BDB023825 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.756 -0.058 -0.927 0.00 0.00 +0.018 A ATOM 2 C LIG 1 -2.464 0.951 0.026 0.00 0.00 +0.091 A ATOM 3 C LIG 1 -1.336 1.625 -0.408 0.00 0.00 +0.149 A ATOM 4 N LIG 1 -0.669 2.630 0.213 0.00 0.00 -0.216 NA ATOM 5 C LIG 1 -1.231 2.967 1.333 0.00 0.00 +0.115 A ATOM 6 C LIG 1 -0.726 4.017 2.277 0.00 0.00 +0.076 C ATOM 7 C LIG 1 -1.949 4.283 3.153 0.00 0.00 +0.029 C ATOM 8 C LIG 1 -2.713 2.969 3.147 0.00 0.00 +0.127 C ATOM 9 N LIG 1 -2.386 2.396 1.871 0.00 0.00 -0.296 N ATOM 10 N LIG 1 -0.938 1.063 -1.593 0.00 0.00 -0.322 N ATOM 11 C LIG 1 -3.080 1.355 1.276 0.00 0.00 +0.264 A ATOM 12 O LIG 1 -4.092 0.841 1.740 0.00 0.00 -0.267 OA ATOM 13 C LIG 1 -1.795 0.038 -1.921 0.00 0.00 +0.097 A ENDROOT BRANCH 1 19 ATOM 14 C LIG 1 -4.827 -1.083 -1.877 0.00 0.00 +0.173 A ATOM 15 C LIG 1 -5.770 -2.120 -1.873 0.00 0.00 +0.205 A ATOM 16 C LIG 1 -5.735 -3.092 -0.858 0.00 0.00 +0.175 A ATOM 17 C LIG 1 -4.728 -3.082 0.114 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -3.754 -2.071 0.062 0.00 0.00 +0.029 A ATOM 19 C LIG 1 -3.793 -1.074 -0.927 0.00 0.00 +0.031 A BRANCH 17 20 ATOM 20 C LIG 1 -4.597 -4.093 1.204 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -3.618 -4.125 1.940 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -5.605 -4.999 1.357 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -5.493 -5.739 2.035 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -6.365 -5.043 0.685 0.00 0.00 +0.145 HD ENDBRANCH 17 20 BRANCH 14 26 ATOM 25 C LIG 1 -5.753 0.965 -2.343 0.00 0.00 +0.277 C ATOM 26 O LIG 1 -4.899 -0.082 -2.817 0.00 0.00 -0.491 OA ENDBRANCH 14 26 BRANCH 15 27 ATOM 27 O LIG 1 -6.800 -2.260 -2.776 0.00 0.00 -0.488 OA ATOM 28 C LIG 1 -6.392 -2.114 -4.138 0.00 0.00 +0.277 C ENDBRANCH 15 27 BRANCH 16 29 ATOM 29 O LIG 1 -6.713 -4.062 -0.872 0.00 0.00 -0.503 OA ATOM 30 H LIG 1 -7.306 -3.816 -1.612 0.00 0.00 +0.292 HD ENDBRANCH 16 29 ENDBRANCH 1 19 BRANCH 10 31 ATOM 31 C LIG 1 0.228 1.467 -2.365 0.00 0.00 +0.219 C BRANCH 31 32 ATOM 32 C LIG 1 1.583 1.209 -1.714 0.00 0.00 +0.237 C ATOM 33 N LIG 1 1.597 0.347 -0.633 0.00 0.00 -0.283 N ATOM 34 H LIG 1 0.700 0.004 -0.296 0.00 0.00 +0.155 HD ATOM 35 O LIG 1 2.587 1.730 -2.204 0.00 0.00 -0.274 OA BRANCH 33 36 ATOM 36 C LIG 1 2.697 -0.047 0.172 0.00 0.00 +0.060 A ATOM 37 C LIG 1 2.443 -0.855 1.281 0.00 0.00 +0.116 A ATOM 38 CL LIG 1 0.842 -1.368 1.681 0.00 0.00 -0.077 Cl ATOM 39 C LIG 1 3.519 -1.228 2.062 0.00 0.00 +0.235 A ATOM 40 F LIG 1 3.317 -2.008 3.137 0.00 0.00 -0.182 F ATOM 41 N LIG 1 4.796 -0.860 1.820 0.00 0.00 -0.203 NA ATOM 42 C LIG 1 5.065 -0.081 0.749 0.00 0.00 +0.127 A ATOM 43 C LIG 1 4.019 0.337 -0.080 0.00 0.00 +0.068 A BRANCH 42 44 ATOM 44 N LIG 1 6.387 0.311 0.554 0.00 0.00 -0.308 N ATOM 45 C LIG 1 7.424 -0.518 1.228 0.00 0.00 +0.097 C ATOM 46 C LIG 1 7.628 -1.850 0.492 0.00 0.00 +0.030 C ATOM 47 C LIG 1 8.754 0.266 1.294 0.00 0.00 +0.182 C ATOM 48 O LIG 1 9.178 0.708 -0.004 0.00 0.00 -0.376 OA ATOM 49 C LIG 1 8.201 1.604 -0.548 0.00 0.00 +0.179 C ATOM 50 C LIG 1 6.822 0.940 -0.707 0.00 0.00 +0.135 C ENDBRANCH 42 44 ENDBRANCH 33 36 ENDBRANCH 31 32 ENDBRANCH 10 31 TORSDOF 9