REMARK Name = BDB006767 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.753 -1.890 0.555 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -2.733 -1.401 1.651 0.00 0.00 +0.074 C ATOM 3 C LIG 1 -4.006 -0.958 0.866 0.00 0.00 +0.109 C ATOM 4 C LIG 1 -3.328 -0.382 -0.428 0.00 0.00 +0.080 C ATOM 5 N LIG 1 -2.228 -1.321 -0.753 0.00 0.00 -0.300 NA ATOM 6 H LIG 1 -2.598 -2.099 -1.311 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -2.964 -2.300 2.857 0.00 0.00 -0.004 A ATOM 8 C LIG 1 -3.075 -3.695 2.776 0.00 0.00 +0.145 A ATOM 9 F LIG 1 -2.986 -4.298 1.581 0.00 0.00 -0.204 F ATOM 10 C LIG 1 -3.298 -4.474 3.915 0.00 0.00 +0.076 A ATOM 11 CL LIG 1 -3.439 -6.186 3.793 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 -3.414 -3.869 5.164 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -3.309 -2.484 5.270 0.00 0.00 +0.002 A ATOM 14 C LIG 1 -3.087 -1.709 4.129 0.00 0.00 +0.007 A ENDBRANCH 2 7 BRANCH 3 15 ATOM 15 C LIG 1 -4.842 0.087 1.637 0.00 0.00 +0.010 A ATOM 16 C LIG 1 -4.304 1.335 2.002 0.00 0.00 +0.130 A ATOM 17 F LIG 1 -3.036 1.639 1.694 0.00 0.00 -0.205 F ATOM 18 C LIG 1 -5.033 2.290 2.707 0.00 0.00 +0.058 A ATOM 19 C LIG 1 -6.340 2.013 3.075 0.00 0.00 +0.044 A ATOM 20 CL LIG 1 -7.251 3.179 3.948 0.00 0.00 -0.083 Cl ATOM 21 C LIG 1 -6.913 0.791 2.744 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -6.172 -0.164 2.036 0.00 0.00 +0.009 A ENDBRANCH 3 15 BRANCH 1 25 ATOM 23 N LIG 1 0.200 -0.573 -0.083 0.00 0.00 -0.281 N ATOM 24 H LIG 1 -0.425 -0.386 -0.869 0.00 0.00 +0.155 HD ATOM 25 C LIG 1 -0.320 -1.408 0.881 0.00 0.00 +0.235 C ATOM 26 O LIG 1 0.231 -1.747 1.925 0.00 0.00 -0.274 OA BRANCH 23 28 ATOM 27 C LIG 1 1.683 0.966 -1.191 0.00 0.00 +0.142 A ATOM 28 C LIG 1 1.445 0.082 -0.117 0.00 0.00 +0.076 A ATOM 29 C LIG 1 2.432 -0.105 0.853 0.00 0.00 +0.028 A ATOM 30 C LIG 1 3.649 0.578 0.765 0.00 0.00 +0.017 A ATOM 31 C LIG 1 3.887 1.460 -0.294 0.00 0.00 +0.063 A ATOM 32 C LIG 1 2.899 1.653 -1.270 0.00 0.00 +0.062 A BRANCH 27 34 ATOM 33 C LIG 1 0.837 1.996 -3.174 0.00 0.00 +0.277 C ATOM 34 O LIG 1 0.656 1.083 -2.098 0.00 0.00 -0.493 OA ENDBRANCH 27 34 BRANCH 31 35 ATOM 35 C LIG 1 5.159 2.223 -0.423 0.00 0.00 +0.342 C ATOM 36 O LIG 1 5.315 3.130 -1.222 0.00 0.00 -0.245 OA BRANCH 35 37 ATOM 37 O LIG 1 6.077 1.758 0.451 0.00 0.00 -0.424 OA BRANCH 37 38 ATOM 38 C LIG 1 7.354 2.396 0.383 0.00 0.00 +0.474 C BRANCH 38 39 ATOM 39 O LIG 1 8.139 1.963 -0.730 0.00 0.00 -0.413 OA BRANCH 39 40 ATOM 40 C LIG 1 8.694 0.742 -0.580 0.00 0.00 +0.403 C ATOM 41 N LIG 1 9.405 0.439 -1.701 0.00 0.00 -0.271 N ATOM 42 H LIG 1 9.591 1.228 -2.307 0.00 0.00 +0.153 HD ATOM 43 O LIG 1 8.597 0.026 0.404 0.00 0.00 -0.226 OA BRANCH 41 44 ATOM 44 C LIG 1 10.284 -0.713 -1.739 0.00 0.00 +0.228 C BRANCH 44 45 ATOM 45 C LIG 1 11.654 -0.372 -1.178 0.00 0.00 +0.322 C ATOM 46 O LIG 1 12.089 0.740 -0.920 0.00 0.00 -0.249 OA BRANCH 45 47 ATOM 47 O LIG 1 12.431 -1.462 -1.022 0.00 0.00 -0.480 OA ATOM 48 H LIG 1 13.266 -1.109 -0.648 0.00 0.00 +0.295 HD ENDBRANCH 45 47 ENDBRANCH 44 45 ENDBRANCH 41 44 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 31 35 ENDBRANCH 23 28 ENDBRANCH 1 25 BRANCH 3 49 ATOM 49 C LIG 1 -4.814 -2.148 0.472 0.00 0.00 +0.076 C ATOM 50 N LIG 1 -5.464 -3.052 0.145 0.00 0.00 -0.196 NA ENDBRANCH 3 49 BRANCH 4 51 ATOM 51 C LIG 1 -4.290 -0.125 -1.612 0.00 0.00 +0.026 C BRANCH 51 52 ATOM 52 C LIG 1 -3.746 0.676 -2.833 0.00 0.00 -0.036 C ATOM 53 C LIG 1 -4.927 0.913 -3.799 0.00 0.00 +0.010 C ATOM 54 C LIG 1 -3.191 2.045 -2.407 0.00 0.00 +0.010 C ATOM 55 C LIG 1 -2.659 -0.097 -3.596 0.00 0.00 +0.010 C ENDBRANCH 51 52 ENDBRANCH 4 51 TORSDOF 16