REMARK Name = BDB038296 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.740 -2.637 0.205 0.00 0.00 -0.299 N ATOM 2 C LIG 1 -1.495 -3.209 0.717 0.00 0.00 +0.110 C ATOM 3 C LIG 1 -0.548 -2.122 1.221 0.00 0.00 +0.050 C ATOM 4 C LIG 1 -0.619 -0.900 0.317 0.00 0.00 +0.122 C ATOM 5 C LIG 1 -2.028 -0.301 0.300 0.00 0.00 +0.050 C ATOM 6 C LIG 1 -3.120 -1.309 0.664 0.00 0.00 +0.110 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -6.025 -4.019 -0.267 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -5.742 -5.336 -0.601 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -6.948 -6.494 -1.002 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -4.413 -5.682 -0.607 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -3.417 -4.821 -0.322 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -3.756 -3.555 -0.024 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -5.035 -3.147 0.020 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -7.381 -3.602 -0.200 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -7.895 -3.969 -0.996 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 -11.782 0.591 0.434 0.00 0.00 +0.186 A ATOM 17 C LIG 1 -11.124 1.423 1.508 0.00 0.00 +0.294 A ATOM 18 O LIG 1 -11.771 2.352 1.995 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 -9.809 1.119 1.881 0.00 0.00 -0.303 N ATOM 20 C LIG 1 -9.159 -0.064 1.387 0.00 0.00 +0.053 A ATOM 21 C LIG 1 -9.797 -0.831 0.403 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -9.185 -1.987 -0.121 0.00 0.00 +0.033 A ATOM 23 C LIG 1 -7.925 -2.409 0.313 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -7.318 -1.670 1.327 0.00 0.00 +0.025 A ATOM 25 C LIG 1 -7.918 -0.516 1.853 0.00 0.00 +0.028 A ATOM 26 C LIG 1 -11.119 -0.455 -0.084 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 -9.136 1.996 2.866 0.00 0.00 +0.085 C ATOM 28 C LIG 1 -9.689 1.790 4.277 0.00 0.00 +0.030 C ATOM 29 C LIG 1 -9.147 3.481 2.471 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 -13.048 1.010 0.063 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 -13.727 0.346 -0.991 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 -12.257 2.517 -3.750 0.00 0.00 +0.128 C ATOM 33 N LIG 1 -12.738 1.986 -2.502 0.00 0.00 -0.316 N ATOM 34 H LIG 1 -12.776 2.585 -1.684 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 -13.207 0.696 -2.387 0.00 0.00 +0.250 C ATOM 36 O LIG 1 -13.243 -0.104 -3.318 0.00 0.00 -0.272 OA ENDBRANCH 31 35 ENDBRANCH 30 31 ENDBRANCH 16 30 ENDBRANCH 14 23 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 37 ATOM 37 O LIG 1 0.291 0.101 0.787 0.00 0.00 -0.373 OA BRANCH 37 38 ATOM 38 C LIG 1 1.483 0.306 -0.002 0.00 0.00 +0.122 C ATOM 39 C LIG 1 2.652 -0.669 0.257 0.00 0.00 +0.050 C ATOM 40 C LIG 1 3.636 0.530 0.179 0.00 0.00 +0.062 C ATOM 41 C LIG 1 2.414 1.437 0.486 0.00 0.00 +0.050 C BRANCH 40 42 ATOM 42 N LIG 1 4.086 0.721 -1.218 0.00 0.00 -0.296 NA ATOM 43 C LIG 1 5.065 -0.328 -1.607 0.00 0.00 +0.103 C ATOM 44 C LIG 1 6.452 -0.255 -0.924 0.00 0.00 +0.120 C ATOM 45 N LIG 1 7.057 1.089 -1.075 0.00 0.00 -0.327 N ATOM 46 C LIG 1 6.138 2.183 -0.698 0.00 0.00 +0.120 C ATOM 47 C LIG 1 4.765 2.031 -1.393 0.00 0.00 +0.103 C BRANCH 45 48 ATOM 48 C LIG 1 8.410 1.189 -0.707 0.00 0.00 +0.031 A ATOM 49 C LIG 1 9.347 0.273 -1.224 0.00 0.00 +0.037 A ATOM 50 C LIG 1 10.678 0.400 -0.867 0.00 0.00 +0.051 A ATOM 51 C LIG 1 11.840 -0.397 -1.253 0.00 0.00 +0.255 C ATOM 52 N LIG 1 12.920 0.147 -0.612 0.00 0.00 -0.222 N ATOM 53 C LIG 1 12.567 1.258 0.102 0.00 0.00 +0.254 C ATOM 54 O LIG 1 13.274 2.007 0.747 0.00 0.00 -0.270 OA ATOM 55 O LIG 1 11.801 -1.336 -2.024 0.00 0.00 -0.270 OA ATOM 56 C LIG 1 11.122 1.408 -0.041 0.00 0.00 +0.050 A ATOM 57 C LIG 1 10.259 2.345 0.477 0.00 0.00 +0.015 A ATOM 58 C LIG 1 8.902 2.226 0.134 0.00 0.00 +0.024 A BRANCH 52 59 ATOM 59 C LIG 1 14.276 -0.358 -0.767 0.00 0.00 +0.171 C ATOM 60 C LIG 1 14.878 -0.637 0.609 0.00 0.00 +0.240 C ATOM 61 O LIG 1 14.341 -1.379 1.431 0.00 0.00 -0.273 OA ATOM 62 N LIG 1 16.036 0.032 0.924 0.00 0.00 -0.255 N ATOM 63 H LIG 1 16.396 -0.147 1.852 0.00 0.00 +0.158 HD ATOM 64 C LIG 1 16.508 1.182 0.347 0.00 0.00 +0.219 C ATOM 65 O LIG 1 17.386 1.843 0.896 0.00 0.00 -0.275 OA ATOM 66 C LIG 1 15.863 1.623 -0.944 0.00 0.00 +0.098 C ATOM 67 C LIG 1 15.178 0.479 -1.670 0.00 0.00 +0.041 C ENDBRANCH 52 59 ENDBRANCH 45 48 ENDBRANCH 40 42 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 12