REMARK Name = BDB006763 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.445 -1.051 -0.590 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -4.327 -0.311 0.446 0.00 0.00 +0.074 C ATOM 3 C LIG 1 -5.545 0.212 -0.382 0.00 0.00 +0.109 C ATOM 4 C LIG 1 -4.828 0.509 -1.745 0.00 0.00 +0.080 C ATOM 5 N LIG 1 -3.943 -0.659 -1.938 0.00 0.00 -0.300 NA ATOM 6 H LIG 1 -3.130 -0.396 -2.509 0.00 0.00 +0.123 HD ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -6.194 1.460 0.253 0.00 0.00 +0.010 A ATOM 8 C LIG 1 -5.465 2.650 0.440 0.00 0.00 +0.130 A ATOM 9 F LIG 1 -4.178 2.716 0.075 0.00 0.00 -0.205 F ATOM 10 C LIG 1 -6.024 3.791 1.012 0.00 0.00 +0.058 A ATOM 11 C LIG 1 -7.348 3.768 1.423 0.00 0.00 +0.044 A ATOM 12 CL LIG 1 -8.053 5.167 2.129 0.00 0.00 -0.083 Cl ATOM 13 C LIG 1 -8.105 2.612 1.268 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -7.535 1.469 0.691 0.00 0.00 +0.009 A ENDBRANCH 3 7 BRANCH 2 15 ATOM 15 C LIG 1 -4.636 -1.073 1.727 0.00 0.00 -0.004 A ATOM 16 C LIG 1 -4.591 -0.396 2.957 0.00 0.00 +0.145 A ATOM 17 F LIG 1 -4.285 0.911 2.968 0.00 0.00 -0.204 F ATOM 18 C LIG 1 -4.848 -1.053 4.162 0.00 0.00 +0.076 A ATOM 19 CL LIG 1 -4.766 -0.206 5.657 0.00 0.00 -0.081 Cl ATOM 20 C LIG 1 -5.167 -2.407 4.159 0.00 0.00 +0.023 A ATOM 21 C LIG 1 -5.230 -3.097 2.949 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -4.966 -2.438 1.744 0.00 0.00 +0.007 A ENDBRANCH 2 15 BRANCH 1 25 ATOM 23 N LIG 1 -1.409 -1.091 0.750 0.00 0.00 -0.281 N ATOM 24 H LIG 1 -1.986 -1.643 1.379 0.00 0.00 +0.155 HD ATOM 25 C LIG 1 -1.957 -0.655 -0.440 0.00 0.00 +0.235 C ATOM 26 O LIG 1 -1.377 -0.028 -1.323 0.00 0.00 -0.274 OA BRANCH 23 30 ATOM 27 C LIG 1 2.468 -0.623 2.338 0.00 0.00 +0.063 A ATOM 28 C LIG 1 1.477 -1.328 3.038 0.00 0.00 +0.062 A ATOM 29 C LIG 1 0.195 -1.461 2.497 0.00 0.00 +0.142 A ATOM 30 C LIG 1 -0.100 -0.894 1.238 0.00 0.00 +0.076 A ATOM 31 C LIG 1 0.886 -0.187 0.549 0.00 0.00 +0.028 A ATOM 32 C LIG 1 2.165 -0.051 1.096 0.00 0.00 +0.017 A BRANCH 27 33 ATOM 33 C LIG 1 3.824 -0.532 2.943 0.00 0.00 +0.342 C ATOM 34 O LIG 1 4.155 -1.151 3.942 0.00 0.00 -0.245 OA BRANCH 33 35 ATOM 35 O LIG 1 4.604 0.313 2.235 0.00 0.00 -0.421 OA BRANCH 35 36 ATOM 36 C LIG 1 5.964 0.435 2.688 0.00 0.00 +0.371 C ATOM 37 C LIG 1 6.021 1.436 3.839 0.00 0.00 +0.101 C BRANCH 36 38 ATOM 38 O LIG 1 6.732 0.950 1.592 0.00 0.00 -0.394 OA BRANCH 38 39 ATOM 39 C LIG 1 8.054 0.670 1.633 0.00 0.00 +0.513 C ATOM 40 O LIG 1 8.630 0.042 2.507 0.00 0.00 -0.203 OA BRANCH 39 41 ATOM 41 O LIG 1 8.632 1.207 0.533 0.00 0.00 -0.431 OA BRANCH 41 42 ATOM 42 C LIG 1 10.044 0.974 0.395 0.00 0.00 +0.263 C BRANCH 42 43 ATOM 43 C LIG 1 10.332 -0.436 -0.120 0.00 0.00 +0.201 C BRANCH 43 44 ATOM 44 O LIG 1 9.830 -0.556 -1.454 0.00 0.00 -0.374 OA BRANCH 44 45 ATOM 45 C LIG 1 10.005 -1.880 -1.971 0.00 0.00 +0.188 C BRANCH 45 46 ATOM 46 C LIG 1 9.552 -1.919 -3.430 0.00 0.00 +0.187 C BRANCH 46 48 ATOM 47 C LIG 1 10.148 -1.262 -5.615 0.00 0.00 +0.194 C ATOM 48 O LIG 1 10.566 -1.342 -4.260 0.00 0.00 -0.381 OA ENDBRANCH 46 48 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 27 33 BRANCH 29 49 ATOM 49 O LIG 1 -0.850 -2.127 3.098 0.00 0.00 -0.493 OA ATOM 50 C LIG 1 -0.620 -2.652 4.402 0.00 0.00 +0.277 C ENDBRANCH 29 49 ENDBRANCH 23 30 ENDBRANCH 1 25 BRANCH 3 51 ATOM 51 C LIG 1 -6.527 -0.894 -0.594 0.00 0.00 +0.076 C ATOM 52 N LIG 1 -7.300 -1.751 -0.731 0.00 0.00 -0.196 NA ENDBRANCH 3 51 BRANCH 4 53 ATOM 53 C LIG 1 -5.783 0.729 -2.940 0.00 0.00 +0.026 C BRANCH 53 54 ATOM 54 C LIG 1 -5.231 1.503 -4.173 0.00 0.00 -0.036 C ATOM 55 C LIG 1 -4.001 0.828 -4.795 0.00 0.00 +0.010 C ATOM 56 C LIG 1 -6.347 1.546 -5.238 0.00 0.00 +0.010 C ATOM 57 C LIG 1 -4.875 2.952 -3.795 0.00 0.00 +0.010 C ENDBRANCH 53 54 ENDBRANCH 4 53 TORSDOF 20