REMARK Name = BDB003598 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.342 -0.678 -0.206 0.00 0.00 +0.091 C ATOM 2 C LIG 1 1.444 -1.594 0.555 0.00 0.00 +0.111 C ATOM 3 C LIG 1 0.200 -1.449 -0.302 0.00 0.00 +0.162 C ATOM 4 C LIG 1 -0.786 -0.376 0.200 0.00 0.00 +0.160 C ATOM 5 N LIG 1 -2.037 -1.091 0.430 0.00 0.00 -0.282 N ATOM 6 C LIG 1 -2.916 -0.669 1.408 0.00 0.00 +0.248 C ATOM 7 O LIG 1 -2.770 0.363 2.059 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -2.075 -2.302 -0.384 0.00 0.00 +0.166 C ATOM 9 C LIG 1 -0.614 -2.753 -0.386 0.00 0.00 +0.084 C ATOM 10 O LIG 1 0.709 -1.098 -1.598 0.00 0.00 -0.385 OA ATOM 11 N LIG 1 1.940 -0.419 -1.411 0.00 0.00 -0.088 NA ENDROOT BRANCH 1 14 ATOM 12 C LIG 1 5.600 1.222 0.067 0.00 0.00 +0.034 A ATOM 13 C LIG 1 4.396 0.701 -0.425 0.00 0.00 +0.033 A ATOM 14 C LIG 1 3.606 -0.151 0.361 0.00 0.00 +0.001 A ATOM 15 C LIG 1 4.024 -0.487 1.652 0.00 0.00 +0.010 A ATOM 16 C LIG 1 5.222 0.031 2.147 0.00 0.00 +0.002 A ATOM 17 C LIG 1 6.005 0.880 1.358 0.00 0.00 +0.023 A BRANCH 12 19 ATOM 18 C LIG 1 7.513 2.729 -0.513 0.00 0.00 +0.243 C ATOM 19 N LIG 1 6.338 2.061 -0.793 0.00 0.00 -0.282 N ATOM 20 H LIG 1 5.938 2.221 -1.710 0.00 0.00 +0.155 HD ATOM 21 O LIG 1 8.111 2.771 0.556 0.00 0.00 -0.270 OA BRANCH 18 23 ATOM 22 C LIG 1 8.120 2.978 -2.897 0.00 0.00 +0.017 C ATOM 23 C LIG 1 8.020 3.529 -1.675 0.00 0.00 +0.004 C ATOM 24 C LIG 1 8.459 4.925 -1.357 0.00 0.00 +0.048 C ENDBRANCH 18 23 ENDBRANCH 12 19 ENDBRANCH 1 14 BRANCH 6 25 ATOM 25 C LIG 1 -4.024 -1.554 1.812 0.00 0.00 +0.048 A ATOM 26 C LIG 1 -5.180 -1.751 1.052 0.00 0.00 +0.034 A ATOM 27 C LIG 1 -6.163 -2.648 1.501 0.00 0.00 +0.012 A ATOM 28 C LIG 1 -6.010 -3.304 2.724 0.00 0.00 +0.001 A ATOM 29 C LIG 1 -4.873 -3.076 3.501 0.00 0.00 +0.001 A ATOM 30 C LIG 1 -3.882 -2.203 3.048 0.00 0.00 +0.014 A BRANCH 26 31 ATOM 31 C LIG 1 -5.397 -1.118 -0.259 0.00 0.00 +0.194 C ATOM 32 O LIG 1 -5.607 -1.873 -1.208 0.00 0.00 -0.287 OA BRANCH 31 33 ATOM 33 C LIG 1 -5.366 0.355 -0.437 0.00 0.00 +0.022 A ATOM 34 C LIG 1 -5.039 0.867 -1.698 0.00 0.00 +0.012 A ATOM 35 C LIG 1 -4.990 2.246 -1.904 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -5.279 3.117 -0.854 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -5.616 2.612 0.402 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -5.665 1.232 0.613 0.00 0.00 +0.012 A ENDBRANCH 31 33 ENDBRANCH 26 31 ENDBRANCH 6 25 BRANCH 8 39 ATOM 39 C LIG 1 -2.536 -2.029 -1.833 0.00 0.00 +0.231 C ATOM 40 O LIG 1 -2.201 -1.060 -2.507 0.00 0.00 -0.274 OA ATOM 41 N LIG 1 -3.345 -2.988 -2.385 0.00 0.00 -0.328 N ATOM 42 H LIG 1 -4.155 -3.237 -1.816 0.00 0.00 +0.145 HD ATOM 43 H LIG 1 -3.650 -2.710 -3.313 0.00 0.00 +0.145 HD ENDBRANCH 8 39 TORSDOF 7