REMARK Name = BDB006749 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.642 -2.016 0.065 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -4.214 -0.751 0.759 0.00 0.00 +0.074 C ATOM 3 C LIG 1 -5.608 -0.544 0.086 0.00 0.00 +0.109 C ATOM 4 C LIG 1 -5.261 -1.009 -1.370 0.00 0.00 +0.080 C ATOM 5 N LIG 1 -4.409 -2.205 -1.196 0.00 0.00 -0.300 NA ATOM 6 H LIG 1 -4.972 -3.055 -1.140 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -4.180 -0.741 2.282 0.00 0.00 -0.004 A ATOM 8 C LIG 1 -3.818 0.443 2.949 0.00 0.00 +0.145 A ATOM 9 F LIG 1 -3.525 1.534 2.224 0.00 0.00 -0.204 F ATOM 10 C LIG 1 -3.752 0.504 4.341 0.00 0.00 +0.076 A ATOM 11 CL LIG 1 -3.292 1.961 5.135 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 -4.058 -0.621 5.101 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -4.430 -1.802 4.462 0.00 0.00 +0.002 A ATOM 14 C LIG 1 -4.491 -1.863 3.066 0.00 0.00 +0.007 A ENDBRANCH 2 7 BRANCH 3 15 ATOM 15 C LIG 1 -6.101 0.913 0.178 0.00 0.00 +0.010 A ATOM 16 C LIG 1 -5.375 1.969 -0.401 0.00 0.00 +0.130 A ATOM 17 F LIG 1 -4.226 1.725 -1.044 0.00 0.00 -0.205 F ATOM 18 C LIG 1 -5.790 3.297 -0.324 0.00 0.00 +0.058 A ATOM 19 C LIG 1 -6.962 3.606 0.351 0.00 0.00 +0.044 A ATOM 20 CL LIG 1 -7.489 5.239 0.455 0.00 0.00 -0.083 Cl ATOM 21 C LIG 1 -7.709 2.596 0.946 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -7.284 1.264 0.863 0.00 0.00 +0.009 A ENDBRANCH 3 15 BRANCH 1 25 ATOM 23 N LIG 1 -1.381 -1.876 0.946 0.00 0.00 -0.281 N ATOM 24 H LIG 1 -1.857 -2.057 1.825 0.00 0.00 +0.155 HD ATOM 25 C LIG 1 -2.128 -1.832 -0.221 0.00 0.00 +0.235 C ATOM 26 O LIG 1 -1.678 -1.649 -1.347 0.00 0.00 -0.274 OA BRANCH 23 28 ATOM 27 C LIG 1 0.490 -1.696 2.438 0.00 0.00 +0.142 A ATOM 28 C LIG 1 0.003 -1.657 1.113 0.00 0.00 +0.076 A ATOM 29 C LIG 1 0.881 -1.397 0.061 0.00 0.00 +0.028 A ATOM 30 C LIG 1 2.239 -1.179 0.315 0.00 0.00 +0.017 A ATOM 31 C LIG 1 2.728 -1.219 1.625 0.00 0.00 +0.063 A ATOM 32 C LIG 1 1.848 -1.480 2.686 0.00 0.00 +0.062 A BRANCH 27 34 ATOM 33 C LIG 1 -0.032 -1.901 4.759 0.00 0.00 +0.277 C ATOM 34 O LIG 1 -0.459 -1.951 3.403 0.00 0.00 -0.493 OA ENDBRANCH 27 34 BRANCH 31 35 ATOM 35 C LIG 1 4.162 -0.990 1.949 0.00 0.00 +0.342 C ATOM 36 O LIG 1 4.611 -1.045 3.083 0.00 0.00 -0.245 OA BRANCH 35 37 ATOM 37 O LIG 1 4.867 -0.719 0.828 0.00 0.00 -0.421 OA BRANCH 37 38 ATOM 38 C LIG 1 6.266 -0.444 1.025 0.00 0.00 +0.371 C ATOM 39 C LIG 1 7.025 -1.768 1.081 0.00 0.00 +0.101 C BRANCH 38 40 ATOM 40 O LIG 1 6.718 0.305 -0.112 0.00 0.00 -0.394 OA BRANCH 40 41 ATOM 41 C LIG 1 7.839 1.034 0.091 0.00 0.00 +0.513 C ATOM 42 O LIG 1 8.481 1.090 1.127 0.00 0.00 -0.203 OA BRANCH 41 43 ATOM 43 O LIG 1 8.127 1.687 -1.061 0.00 0.00 -0.430 OA BRANCH 43 44 ATOM 44 C LIG 1 9.296 2.523 -1.042 0.00 0.00 +0.180 C ATOM 45 C LIG 1 10.550 1.689 -1.301 0.00 0.00 +0.045 C ATOM 46 C LIG 1 11.817 2.544 -1.286 0.00 0.00 +0.004 C ATOM 47 C LIG 1 11.577 4.001 -1.689 0.00 0.00 +0.000 C ATOM 48 C LIG 1 10.436 4.131 -2.689 0.00 0.00 +0.004 C ATOM 49 C LIG 1 9.117 3.592 -2.131 0.00 0.00 +0.045 C ENDBRANCH 43 44 ENDBRANCH 41 43 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 -6.588 -1.515 0.659 0.00 0.00 +0.076 C ATOM 51 N LIG 1 -7.332 -2.288 1.105 0.00 0.00 -0.196 NA ENDBRANCH 3 50 BRANCH 4 52 ATOM 52 C LIG 1 -6.486 -1.260 -2.282 0.00 0.00 +0.026 C BRANCH 52 53 ATOM 53 C LIG 1 -6.231 -1.376 -3.814 0.00 0.00 -0.036 C ATOM 54 C LIG 1 -7.594 -1.613 -4.499 0.00 0.00 +0.010 C ATOM 55 C LIG 1 -5.633 -0.075 -4.377 0.00 0.00 +0.010 C ATOM 56 C LIG 1 -5.308 -2.552 -4.167 0.00 0.00 +0.010 C ENDBRANCH 52 53 ENDBRANCH 4 52 TORSDOF 15