REMARK Name = BDB023628 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.282 -0.705 0.287 0.00 0.00 +0.192 C ATOM 2 N LIG 1 -2.693 0.676 0.547 0.00 0.00 -0.256 N ATOM 3 C LIG 1 -1.891 1.286 1.495 0.00 0.00 +0.250 C ATOM 4 O LIG 1 -2.040 2.357 2.047 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 -0.778 0.382 1.779 0.00 0.00 +0.045 A ATOM 6 C LIG 1 0.317 0.599 2.601 0.00 0.00 +0.020 A ATOM 7 C LIG 1 1.278 -0.418 2.710 0.00 0.00 -0.007 A ATOM 8 C LIG 1 1.081 -1.615 1.970 0.00 0.00 +0.007 A ATOM 9 C LIG 1 -0.040 -1.804 1.148 0.00 0.00 +0.009 A ATOM 10 C LIG 1 -0.982 -0.793 1.070 0.00 0.00 +0.019 A ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -2.016 -0.986 -1.199 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -1.334 -0.055 -2.007 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -1.067 -0.326 -3.351 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -1.469 -1.537 -3.905 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -1.143 -1.873 -5.556 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -2.131 -2.481 -3.128 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -2.397 -2.209 -1.783 0.00 0.00 +0.010 A ENDBRANCH 1 11 BRANCH 1 19 ATOM 18 C LIG 1 -3.194 -2.248 1.946 0.00 0.00 +0.197 C ATOM 19 O LIG 1 -3.366 -1.528 0.737 0.00 0.00 -0.351 OA ENDBRANCH 1 19 BRANCH 7 20 ATOM 20 C LIG 1 2.544 -0.275 3.555 0.00 0.00 +0.163 C ATOM 21 C LIG 1 2.534 0.874 4.570 0.00 0.00 +0.056 C BRANCH 20 22 ATOM 22 C LIG 1 3.799 -0.118 2.646 0.00 0.00 +0.249 C ATOM 23 N LIG 1 3.769 0.924 1.742 0.00 0.00 -0.307 N ATOM 24 H LIG 1 2.879 1.388 1.599 0.00 0.00 +0.149 HD ATOM 25 O LIG 1 4.768 -0.870 2.767 0.00 0.00 -0.272 OA BRANCH 23 26 ATOM 26 C LIG 1 4.848 1.106 0.746 0.00 0.00 +0.101 C ATOM 27 C LIG 1 4.564 2.162 -0.343 0.00 0.00 +0.107 C ATOM 28 N LIG 1 4.935 1.187 -1.390 0.00 0.00 -0.302 NA ATOM 29 C LIG 1 6.326 1.384 -1.803 0.00 0.00 +0.105 C ATOM 30 C LIG 1 4.848 0.083 -0.413 0.00 0.00 +0.107 C ENDBRANCH 23 26 ENDBRANCH 20 22 BRANCH 20 31 ATOM 31 O LIG 1 2.657 -1.479 4.330 0.00 0.00 -0.375 OA ATOM 32 H LIG 1 3.619 -1.665 4.395 0.00 0.00 +0.211 HD ENDBRANCH 20 31 ENDBRANCH 7 20 BRANCH 2 33 ATOM 33 C LIG 1 -4.033 1.183 0.272 0.00 0.00 +0.166 C BRANCH 33 34 ATOM 34 C LIG 1 -4.481 1.051 -1.166 0.00 0.00 +0.059 A ATOM 35 N LIG 1 -4.010 1.968 -2.054 0.00 0.00 -0.257 NA ATOM 36 C LIG 1 -4.364 1.815 -3.351 0.00 0.00 +0.131 A ATOM 37 C LIG 1 -5.175 0.791 -3.814 0.00 0.00 +0.059 A ATOM 38 CL LIG 1 -5.575 0.666 -5.477 0.00 0.00 -0.082 Cl ATOM 39 C LIG 1 -5.662 -0.129 -2.898 0.00 0.00 +0.023 A ATOM 40 C LIG 1 -5.313 -0.000 -1.555 0.00 0.00 +0.026 A ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 8