REMARK Name = BDB017849 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.964 0.945 0.565 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -0.452 -0.332 0.049 0.00 0.00 +0.192 C ATOM 3 C LIG 1 1.037 -0.043 -0.047 0.00 0.00 +0.019 A ATOM 4 C LIG 1 1.309 1.210 0.482 0.00 0.00 +0.045 A ATOM 5 C LIG 1 2.583 1.752 0.527 0.00 0.00 +0.020 A ATOM 6 C LIG 1 3.658 1.004 0.007 0.00 0.00 -0.016 A ATOM 7 C LIG 1 3.376 -0.260 -0.564 0.00 0.00 +0.007 A ATOM 8 C LIG 1 2.074 -0.783 -0.599 0.00 0.00 +0.009 A ATOM 9 C LIG 1 0.048 1.825 0.893 0.00 0.00 +0.250 C ATOM 10 O LIG 1 -0.015 2.921 1.417 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 11 ATOM 11 C LIG 1 -1.091 -0.671 -1.308 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -0.847 0.136 -2.439 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -1.444 -0.146 -3.672 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -2.299 -1.236 -3.793 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -3.040 -1.579 -5.306 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -2.568 -2.042 -2.691 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -1.974 -1.758 -1.458 0.00 0.00 +0.010 A ENDBRANCH 2 11 BRANCH 6 18 ATOM 18 C LIG 1 5.066 1.598 0.036 0.00 0.00 +0.085 C ATOM 19 C LIG 1 5.205 2.685 -1.036 0.00 0.00 +0.046 C ATOM 20 C LIG 1 6.199 0.576 -0.123 0.00 0.00 +0.046 C BRANCH 18 21 ATOM 21 O LIG 1 5.281 2.221 1.309 0.00 0.00 -0.385 OA ATOM 22 H LIG 1 4.902 1.637 1.987 0.00 0.00 +0.211 HD ENDBRANCH 18 21 ENDBRANCH 6 18 BRANCH 1 24 ATOM 23 C LIG 1 -2.654 1.585 2.295 0.00 0.00 +0.033 C ATOM 24 C LIG 1 -2.387 1.144 0.852 0.00 0.00 +0.107 C BRANCH 24 25 ATOM 25 C LIG 1 -3.054 2.054 -0.173 0.00 0.00 -0.027 A ATOM 26 C LIG 1 -3.962 1.513 -1.100 0.00 0.00 +0.007 A ATOM 27 C LIG 1 -4.566 2.319 -2.069 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -4.272 3.678 -2.117 0.00 0.00 +0.041 A ATOM 29 CL LIG 1 -5.011 4.671 -3.312 0.00 0.00 -0.084 Cl ATOM 30 C LIG 1 -3.383 4.237 -1.205 0.00 0.00 +0.020 A ATOM 31 C LIG 1 -2.778 3.429 -0.238 0.00 0.00 +0.007 A ENDBRANCH 24 25 ENDBRANCH 1 24 BRANCH 2 32 ATOM 32 O LIG 1 -0.790 -1.276 1.070 0.00 0.00 -0.345 OA BRANCH 32 33 ATOM 33 C LIG 1 0.039 -2.427 1.222 0.00 0.00 +0.200 C BRANCH 33 34 ATOM 34 C LIG 1 -0.659 -3.474 2.122 0.00 0.00 +0.109 C ATOM 35 C LIG 1 -1.252 -2.849 3.384 0.00 0.00 +0.046 C BRANCH 34 36 ATOM 36 O LIG 1 -1.744 -4.067 1.381 0.00 0.00 -0.384 OA ATOM 37 H LIG 1 -1.320 -4.685 0.752 0.00 0.00 +0.210 HD ENDBRANCH 34 36 BRANCH 34 38 ATOM 38 C LIG 1 0.318 -4.606 2.490 0.00 0.00 +0.192 C BRANCH 38 39 ATOM 39 O LIG 1 0.779 -5.237 1.292 0.00 0.00 -0.392 OA ATOM 40 H LIG 1 1.324 -5.997 1.567 0.00 0.00 +0.210 HD ENDBRANCH 38 39 ENDBRANCH 34 38 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 11