REMARK Name = BDB006754 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.977 0.761 -1.286 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -3.514 -0.383 -0.376 0.00 0.00 +0.074 C ATOM 3 C LIG 1 -4.793 0.238 0.299 0.00 0.00 +0.109 C ATOM 4 C LIG 1 -4.261 1.694 0.472 0.00 0.00 +0.080 C ATOM 5 N LIG 1 -3.634 2.022 -0.822 0.00 0.00 -0.300 NA ATOM 6 H LIG 1 -2.904 2.735 -0.686 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -3.658 -1.754 -1.024 0.00 0.00 -0.004 A ATOM 8 C LIG 1 -3.302 -2.899 -0.290 0.00 0.00 +0.145 A ATOM 9 F LIG 1 -2.850 -2.753 0.965 0.00 0.00 -0.204 F ATOM 10 C LIG 1 -3.397 -4.178 -0.842 0.00 0.00 +0.076 A ATOM 11 CL LIG 1 -2.936 -5.562 0.071 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 -3.861 -4.340 -2.143 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -4.228 -3.219 -2.887 0.00 0.00 +0.002 A ATOM 14 C LIG 1 -4.128 -1.938 -2.334 0.00 0.00 +0.007 A ENDBRANCH 2 7 BRANCH 3 15 ATOM 15 C LIG 1 -5.171 -0.439 1.631 0.00 0.00 +0.010 A ATOM 16 C LIG 1 -4.263 -0.510 2.703 0.00 0.00 +0.130 A ATOM 17 F LIG 1 -3.037 0.015 2.586 0.00 0.00 -0.205 F ATOM 18 C LIG 1 -4.579 -1.119 3.916 0.00 0.00 +0.058 A ATOM 19 C LIG 1 -5.834 -1.681 4.090 0.00 0.00 +0.044 A ATOM 20 CL LIG 1 -6.240 -2.436 5.580 0.00 0.00 -0.083 Cl ATOM 21 C LIG 1 -6.766 -1.635 3.059 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -6.438 -1.021 1.843 0.00 0.00 +0.009 A ENDBRANCH 3 15 BRANCH 1 25 ATOM 23 N LIG 1 -0.773 -0.215 -1.657 0.00 0.00 -0.281 N ATOM 24 H LIG 1 -1.317 -0.974 -2.058 0.00 0.00 +0.155 HD ATOM 25 C LIG 1 -1.439 0.892 -1.172 0.00 0.00 +0.235 C ATOM 26 O LIG 1 -0.923 1.900 -0.692 0.00 0.00 -0.274 OA BRANCH 23 28 ATOM 27 C LIG 1 1.014 -1.731 -2.172 0.00 0.00 +0.142 A ATOM 28 C LIG 1 0.613 -0.476 -1.664 0.00 0.00 +0.076 A ATOM 29 C LIG 1 1.575 0.421 -1.197 0.00 0.00 +0.028 A ATOM 30 C LIG 1 2.931 0.082 -1.239 0.00 0.00 +0.017 A ATOM 31 C LIG 1 3.335 -1.157 -1.749 0.00 0.00 +0.063 A ATOM 32 C LIG 1 2.370 -2.063 -2.216 0.00 0.00 +0.062 A BRANCH 27 34 ATOM 33 C LIG 1 0.331 -3.880 -2.957 0.00 0.00 +0.277 C ATOM 34 O LIG 1 -0.012 -2.545 -2.597 0.00 0.00 -0.493 OA ENDBRANCH 27 34 BRANCH 31 35 ATOM 35 C LIG 1 4.765 -1.562 -1.821 0.00 0.00 +0.342 C ATOM 36 O LIG 1 5.137 -2.620 -2.304 0.00 0.00 -0.245 OA BRANCH 35 37 ATOM 37 O LIG 1 5.558 -0.608 -1.285 0.00 0.00 -0.421 OA BRANCH 37 38 ATOM 38 C LIG 1 6.968 -0.902 -1.284 0.00 0.00 +0.369 C ATOM 39 C LIG 1 7.550 -0.507 -2.638 0.00 0.00 +0.100 C BRANCH 38 40 ATOM 40 O LIG 1 7.571 -0.093 -0.261 0.00 0.00 -0.411 OA BRANCH 40 41 ATOM 41 C LIG 1 8.771 -0.529 0.197 0.00 0.00 +0.406 C ATOM 42 N LIG 1 9.291 0.293 1.183 0.00 0.00 -0.265 N ATOM 43 C LIG 1 8.473 1.312 1.846 0.00 0.00 +0.126 C ATOM 44 C LIG 1 9.320 2.395 2.536 0.00 0.00 +0.100 C ATOM 45 N LIG 1 10.374 1.844 3.406 0.00 0.00 -0.313 NA ATOM 46 H LIG 1 9.931 1.290 4.140 0.00 0.00 +0.122 HD ATOM 47 C LIG 1 11.234 0.953 2.605 0.00 0.00 +0.100 C ATOM 48 C LIG 1 10.454 -0.185 1.927 0.00 0.00 +0.126 C ATOM 49 O LIG 1 9.333 -1.536 -0.215 0.00 0.00 -0.226 OA ENDBRANCH 40 41 ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 31 35 ENDBRANCH 23 28 ENDBRANCH 1 25 BRANCH 3 50 ATOM 50 C LIG 1 -5.893 0.184 -0.704 0.00 0.00 +0.076 C ATOM 51 N LIG 1 -6.734 0.063 -1.498 0.00 0.00 -0.196 NA ENDBRANCH 3 50 BRANCH 4 52 ATOM 52 C LIG 1 -5.110 2.821 1.103 0.00 0.00 +0.026 C BRANCH 52 53 ATOM 53 C LIG 1 -6.362 3.477 0.453 0.00 0.00 -0.036 C ATOM 54 C LIG 1 -6.537 4.875 1.103 0.00 0.00 +0.010 C ATOM 55 C LIG 1 -6.234 3.696 -1.059 0.00 0.00 +0.010 C ATOM 56 C LIG 1 -7.644 2.692 0.782 0.00 0.00 +0.010 C ENDBRANCH 52 53 ENDBRANCH 4 52 TORSDOF 13