REMARK Name = BDB041559 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.163 0.632 -0.936 0.00 0.00 +0.124 A ATOM 2 N LIG 1 1.820 0.641 -0.975 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 1.120 -0.503 -0.918 0.00 0.00 +0.130 A ATOM 4 C LIG 1 1.770 -1.732 -0.810 0.00 0.00 +0.048 A ATOM 5 C LIG 1 3.173 -1.811 -0.782 0.00 0.00 -0.030 A ATOM 6 C LIG 1 3.848 -0.578 -0.851 0.00 0.00 +0.048 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.288 -0.429 -0.969 0.00 0.00 -0.248 N ATOM 8 C LIG 1 -1.017 0.759 -1.042 0.00 0.00 +0.253 C ATOM 9 O LIG 1 -0.677 1.928 -1.048 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 -2.434 0.375 -1.110 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -3.547 1.192 -1.188 0.00 0.00 +0.018 A ATOM 12 C LIG 1 -4.807 0.580 -1.231 0.00 0.00 -0.032 A ATOM 13 C LIG 1 -4.899 -0.834 -1.200 0.00 0.00 +0.017 A ATOM 14 C LIG 1 -3.756 -1.652 -1.120 0.00 0.00 +0.061 A ATOM 15 C LIG 1 -2.520 -1.013 -1.076 0.00 0.00 -0.006 A ATOM 16 C LIG 1 -1.147 -1.595 -0.987 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 -3.855 -3.151 -1.071 0.00 0.00 +0.418 C ATOM 18 F LIG 1 -5.121 -3.633 -1.181 0.00 0.00 -0.166 F ATOM 19 F LIG 1 -3.355 -3.657 0.092 0.00 0.00 -0.166 F ATOM 20 F LIG 1 -3.135 -3.745 -2.063 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 -6.066 1.421 -1.317 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 N LIG 1 -6.987 1.176 -0.199 0.00 0.00 -0.298 NA ATOM 23 C LIG 1 -8.301 1.775 -0.446 0.00 0.00 +0.088 C ATOM 24 C LIG 1 -9.330 1.249 0.578 0.00 0.00 +0.000 C ATOM 25 C LIG 1 -9.942 -0.080 0.130 0.00 0.00 +0.009 C ATOM 26 C LIG 1 -8.724 1.101 1.987 0.00 0.00 +0.006 C ATOM 27 C LIG 1 -7.489 1.976 2.144 0.00 0.00 +0.016 C ATOM 28 C LIG 1 -6.427 1.634 1.088 0.00 0.00 +0.085 C ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 33 ATOM 29 C LIG 1 5.340 5.811 -0.348 0.00 0.00 +0.291 C ATOM 30 N LIG 1 4.812 4.537 -0.463 0.00 0.00 -0.288 N ATOM 31 C LIG 1 5.097 3.433 0.456 0.00 0.00 +0.127 C ATOM 32 C LIG 1 5.057 2.050 -0.225 0.00 0.00 +0.125 C ATOM 33 N LIG 1 3.839 1.844 -1.025 0.00 0.00 -0.312 N ATOM 34 C LIG 1 2.988 3.025 -1.269 0.00 0.00 +0.125 C ATOM 35 C LIG 1 3.853 4.267 -1.536 0.00 0.00 +0.127 C ATOM 36 O LIG 1 5.101 6.720 -1.135 0.00 0.00 -0.260 OA BRANCH 29 39 ATOM 37 C LIG 1 7.847 6.653 2.803 0.00 0.00 +0.106 C ATOM 38 C LIG 1 6.955 6.340 1.688 0.00 0.00 -0.096 C ATOM 39 C LIG 1 6.222 6.094 0.767 0.00 0.00 -0.008 C ENDBRANCH 29 39 ENDBRANCH 1 33 BRANCH 5 40 ATOM 40 C LIG 1 3.985 -3.219 -0.642 0.00 0.00 +0.049 C ATOM 41 C LIG 1 3.383 -4.456 -1.376 0.00 0.00 +0.174 C ATOM 42 O LIG 1 4.291 -4.286 -2.487 0.00 0.00 -0.378 OA ATOM 43 C LIG 1 5.138 -3.428 -1.678 0.00 0.00 +0.174 C BRANCH 40 44 ATOM 44 C LIG 1 4.312 -3.408 0.851 0.00 0.00 +0.092 C BRANCH 44 45 ATOM 45 C LIG 1 5.098 -4.618 1.213 0.00 0.00 +0.134 A ATOM 46 N LIG 1 4.610 -5.736 1.841 0.00 0.00 -0.320 N ATOM 47 C LIG 1 3.263 -5.989 2.276 0.00 0.00 +0.151 C ATOM 48 C LIG 1 5.668 -6.578 1.994 0.00 0.00 +0.224 A ATOM 49 N LIG 1 6.748 -6.015 1.509 0.00 0.00 -0.138 NA ATOM 50 N LIG 1 6.393 -4.778 1.030 0.00 0.00 -0.135 NA ENDBRANCH 44 45 ENDBRANCH 40 44 ENDBRANCH 5 40 TORSDOF 9