REMARK Name = BDB006985 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.464 -0.486 1.591 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.186 -1.420 0.798 0.00 0.00 -0.269 N ATOM 3 C LIG 1 -0.914 -1.318 -0.404 0.00 0.00 +0.041 A ATOM 4 C LIG 1 -1.324 -2.590 -0.822 0.00 0.00 -0.011 A ATOM 5 C LIG 1 -2.060 -2.768 -1.990 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -2.398 -1.648 -2.747 0.00 0.00 +0.004 A ATOM 7 C LIG 1 -2.011 -0.356 -2.342 0.00 0.00 -0.041 A ATOM 8 C LIG 1 -0.832 -3.675 0.117 0.00 0.00 +0.071 C ATOM 9 C LIG 1 0.297 -4.464 -0.569 0.00 0.00 +0.026 C ATOM 10 C LIG 1 -1.259 -0.207 -1.159 0.00 0.00 +0.027 A ATOM 11 C LIG 1 -0.260 -2.814 1.269 0.00 0.00 +0.133 C ATOM 12 O LIG 1 0.958 -0.839 2.669 0.00 0.00 -0.274 OA ENDROOT BRANCH 8 13 ATOM 13 C LIG 1 -1.923 -4.577 0.609 0.00 0.00 +0.149 A ATOM 14 O LIG 1 -3.055 -3.972 1.071 0.00 0.00 -0.358 OA ATOM 15 N LIG 1 -3.959 -4.929 1.490 0.00 0.00 -0.083 NA ATOM 16 C LIG 1 -3.363 -6.108 1.285 0.00 0.00 +0.081 A ATOM 17 C LIG 1 -4.062 -7.365 1.633 0.00 0.00 +0.069 C ATOM 18 C LIG 1 -2.076 -5.940 0.730 0.00 0.00 +0.071 A ENDBRANCH 8 13 BRANCH 1 19 ATOM 19 C LIG 1 0.573 0.964 1.094 0.00 0.00 +0.181 C BRANCH 19 21 ATOM 20 C LIG 1 2.899 1.778 1.436 0.00 0.00 +0.097 C ATOM 21 N LIG 1 1.495 1.775 1.925 0.00 0.00 -0.286 NA ATOM 22 C LIG 1 1.040 3.177 2.061 0.00 0.00 +0.103 C ATOM 23 C LIG 1 1.505 4.177 0.957 0.00 0.00 +0.065 C ATOM 24 C LIG 1 2.508 5.201 1.500 0.00 0.00 +0.025 C ATOM 25 N LIG 1 2.048 3.531 -0.253 0.00 0.00 -0.311 NA ATOM 26 H LIG 1 1.273 3.038 -0.698 0.00 0.00 +0.122 HD ATOM 27 C LIG 1 3.084 2.528 0.078 0.00 0.00 +0.102 C BRANCH 20 28 ATOM 28 C LIG 1 3.584 0.391 1.393 0.00 0.00 +0.179 C BRANCH 28 30 ATOM 29 C LIG 1 5.836 0.760 2.063 0.00 0.00 +0.194 C ATOM 30 O LIG 1 4.955 0.482 0.982 0.00 0.00 -0.381 OA ENDBRANCH 28 30 ENDBRANCH 20 28 ENDBRANCH 19 21 ENDBRANCH 1 19 BRANCH 7 31 ATOM 31 C LIG 1 -2.387 0.819 -3.228 0.00 0.00 +0.070 C BRANCH 31 32 ATOM 32 C LIG 1 -2.237 2.196 -2.619 0.00 0.00 -0.043 A ATOM 33 C LIG 1 -1.107 2.979 -2.897 0.00 0.00 +0.004 A ATOM 34 C LIG 1 -0.955 4.235 -2.306 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -1.928 4.718 -1.433 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -3.053 3.947 -1.147 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -3.208 2.691 -1.737 0.00 0.00 +0.004 A ENDBRANCH 31 32 ENDBRANCH 7 31 TORSDOF 7