REMARK Name = BDB064330 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.057 0.444 -1.420 0.00 0.00 +0.149 C ATOM 2 C LIG 1 -0.470 -0.665 -0.419 0.00 0.00 +0.060 C ATOM 3 C LIG 1 -1.996 -0.425 -0.225 0.00 0.00 +0.037 C ATOM 4 C LIG 1 -2.529 -1.024 1.047 0.00 0.00 -0.015 A ATOM 5 C LIG 1 -3.280 -2.160 0.731 0.00 0.00 +0.031 A ATOM 6 C LIG 1 -3.823 -2.956 1.724 0.00 0.00 +0.024 A ATOM 7 C LIG 1 -3.656 -2.566 3.055 0.00 0.00 +0.022 A ATOM 8 C LIG 1 -2.933 -1.406 3.368 0.00 0.00 +0.041 A ATOM 9 CL LIG 1 -2.738 -0.948 5.016 0.00 0.00 -0.084 Cl ATOM 10 N LIG 1 -3.309 -2.442 -0.656 0.00 0.00 -0.343 N ATOM 11 H LIG 1 -4.221 -2.785 -0.948 0.00 0.00 +0.146 HD ATOM 12 C LIG 1 -2.357 -0.625 2.365 0.00 0.00 +0.026 A ATOM 13 C LIG 1 -2.915 -1.148 -1.252 0.00 0.00 +0.115 C ATOM 14 C LIG 1 -2.045 1.118 -0.312 0.00 0.00 +0.068 C ATOM 15 N LIG 1 -1.222 1.375 -1.509 0.00 0.00 -0.301 NA ATOM 16 H LIG 1 -0.852 2.333 -1.479 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 17 ATOM 17 C LIG 1 0.028 -2.071 -0.748 0.00 0.00 -0.023 A ATOM 18 C LIG 1 0.549 -2.933 0.241 0.00 0.00 +0.044 A ATOM 19 CL LIG 1 0.707 -2.471 1.901 0.00 0.00 -0.083 Cl ATOM 20 C LIG 1 1.006 -4.216 -0.086 0.00 0.00 +0.020 A ATOM 21 C LIG 1 0.957 -4.670 -1.401 0.00 0.00 +0.001 A ATOM 22 C LIG 1 0.451 -3.839 -2.392 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -0.007 -2.558 -2.070 0.00 0.00 +0.005 A ENDBRANCH 2 17 BRANCH 1 26 ATOM 24 N LIG 1 2.311 0.403 -0.831 0.00 0.00 -0.281 N ATOM 25 H LIG 1 2.221 -0.580 -1.077 0.00 0.00 +0.155 HD ATOM 26 C LIG 1 1.197 1.211 -0.931 0.00 0.00 +0.235 C ATOM 27 O LIG 1 1.149 2.416 -0.690 0.00 0.00 -0.274 OA BRANCH 24 29 ATOM 28 C LIG 1 4.544 -0.315 -0.321 0.00 0.00 +0.142 A ATOM 29 C LIG 1 3.605 0.739 -0.379 0.00 0.00 +0.076 A ATOM 30 C LIG 1 3.982 2.024 0.009 0.00 0.00 +0.028 A ATOM 31 C LIG 1 5.286 2.268 0.451 0.00 0.00 +0.017 A ATOM 32 C LIG 1 6.220 1.228 0.506 0.00 0.00 +0.062 A ATOM 33 C LIG 1 5.848 -0.067 0.118 0.00 0.00 +0.062 A BRANCH 28 35 ATOM 34 C LIG 1 4.916 -2.666 -0.516 0.00 0.00 +0.277 C ATOM 35 O LIG 1 4.069 -1.542 -0.725 0.00 0.00 -0.493 OA ENDBRANCH 28 35 BRANCH 32 36 ATOM 36 C LIG 1 7.590 1.542 0.979 0.00 0.00 +0.337 C ATOM 37 O LIG 1 7.993 2.636 1.325 0.00 0.00 -0.245 OA BRANCH 36 38 ATOM 38 O LIG 1 8.396 0.465 0.997 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 9.248 0.821 1.327 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 32 36 ENDBRANCH 24 29 ENDBRANCH 1 26 BRANCH 14 40 ATOM 40 C LIG 1 -3.446 1.750 -0.427 0.00 0.00 +0.025 C BRANCH 40 41 ATOM 41 C LIG 1 -3.601 3.229 0.034 0.00 0.00 -0.036 C ATOM 42 C LIG 1 -3.384 3.351 1.554 0.00 0.00 +0.010 C ATOM 43 C LIG 1 -5.045 3.673 -0.281 0.00 0.00 +0.010 C ATOM 44 C LIG 1 -2.637 4.179 -0.689 0.00 0.00 +0.010 C ENDBRANCH 40 41 ENDBRANCH 14 40 TORSDOF 8