REMARK Name = BDB047765 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.116 -0.008 1.418 0.00 0.00 -0.492 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.162 0.035 0.938 0.00 0.00 +0.121 A ATOM 3 C LIG 1 -1.579 -1.147 0.317 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -2.871 -1.277 -0.222 0.00 0.00 -0.014 A ATOM 5 C LIG 1 -3.769 -0.190 -0.127 0.00 0.00 -0.017 A ATOM 6 C LIG 1 -5.067 -0.317 -0.650 0.00 0.00 +0.020 A ATOM 7 C LIG 1 -5.471 -1.513 -1.254 0.00 0.00 +0.023 A ATOM 8 C LIG 1 -4.573 -2.577 -1.375 0.00 0.00 +0.012 A ATOM 9 C LIG 1 -3.341 0.994 0.490 0.00 0.00 +0.012 A ATOM 10 C LIG 1 -3.284 -2.461 -0.853 0.00 0.00 +0.009 A ATOM 11 C LIG 1 -2.045 1.107 1.014 0.00 0.00 +0.046 A BRANCH 7 12 ATOM 12 C LIG 1 -6.836 -1.672 -1.812 0.00 0.00 +0.193 C ATOM 13 O LIG 1 -6.978 -2.254 -2.885 0.00 0.00 -0.287 OA BRANCH 12 14 ATOM 14 C LIG 1 -8.029 -1.141 -1.101 0.00 0.00 +0.022 A ATOM 15 C LIG 1 -9.131 -0.731 -1.862 0.00 0.00 +0.012 A ATOM 16 C LIG 1 -10.273 -0.235 -1.231 0.00 0.00 +0.001 A ATOM 17 C LIG 1 -10.323 -0.160 0.161 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -9.236 -0.588 0.924 0.00 0.00 +0.001 A ATOM 19 C LIG 1 -8.091 -1.084 0.296 0.00 0.00 +0.012 A ENDBRANCH 12 14 ENDBRANCH 7 12 ENDBRANCH 1 2 BRANCH 1 20 ATOM 20 C LIG 1 0.663 1.147 2.053 0.00 0.00 +0.232 C BRANCH 20 21 ATOM 21 C LIG 1 1.321 2.083 1.035 0.00 0.00 +0.082 C BRANCH 21 22 ATOM 22 C LIG 1 2.436 1.390 0.255 0.00 0.00 +0.232 C BRANCH 22 23 ATOM 23 O LIG 1 3.478 1.034 1.172 0.00 0.00 -0.492 OA BRANCH 23 29 ATOM 24 N LIG 1 8.052 0.607 -0.551 0.00 0.00 -0.336 N ATOM 25 C LIG 1 6.747 0.260 -0.253 0.00 0.00 +0.053 A ATOM 26 C LIG 1 6.559 -1.048 -0.717 0.00 0.00 +0.000 A ATOM 27 C LIG 1 5.306 -1.671 -0.527 0.00 0.00 +0.013 A ATOM 28 C LIG 1 4.271 -0.967 0.101 0.00 0.00 +0.046 A ATOM 29 C LIG 1 4.477 0.342 0.529 0.00 0.00 +0.122 A ATOM 30 C LIG 1 7.784 -1.467 -1.308 0.00 0.00 +0.027 A ATOM 31 C LIG 1 5.719 0.972 0.391 0.00 0.00 +0.072 A ATOM 32 C LIG 1 8.679 -0.427 -1.201 0.00 0.00 +0.087 A BRANCH 24 33 ATOM 33 C LIG 1 8.678 1.884 -0.258 0.00 0.00 +0.242 C BRANCH 33 35 ATOM 34 O LIG 1 10.579 1.567 1.222 0.00 0.00 -0.249 OA ATOM 35 C LIG 1 9.402 1.855 1.056 0.00 0.00 +0.325 C BRANCH 35 36 ATOM 36 O LIG 1 8.619 2.171 2.111 0.00 0.00 -0.479 OA ATOM 37 H LIG 1 9.198 2.029 2.890 0.00 0.00 +0.295 HD ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 24 33 ENDBRANCH 23 29 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 11