REMARK Name = BDB041384 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.841 0.466 1.405 0.00 0.00 -0.019 A ATOM 2 C LIG 1 0.418 -0.368 2.469 0.00 0.00 +0.024 A ATOM 3 C LIG 1 -0.784 -1.079 2.409 0.00 0.00 -0.010 A ATOM 4 C LIG 1 -1.000 -1.858 3.596 0.00 0.00 +0.016 A ATOM 5 C LIG 1 0.015 -1.728 4.513 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -1.585 -0.953 1.248 0.00 0.00 +0.013 A ATOM 7 C LIG 1 -1.219 -0.119 0.175 0.00 0.00 -0.039 A ATOM 8 S LIG 1 1.234 -0.676 3.965 0.00 0.00 -0.096 S ATOM 9 C LIG 1 -0.009 0.570 0.280 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 2.158 1.221 1.401 0.00 0.00 +0.121 C BRANCH 10 19 ATOM 11 C LIG 1 5.201 1.780 0.146 0.00 0.00 +0.187 C ATOM 12 O LIG 1 6.072 0.914 -0.596 0.00 0.00 -0.486 OA ATOM 13 C LIG 1 5.760 -0.400 -0.773 0.00 0.00 +0.144 A ATOM 14 C LIG 1 4.534 -1.035 -0.559 0.00 0.00 +0.100 A ATOM 15 N LIG 1 4.365 -2.377 -0.749 0.00 0.00 -0.213 NA ATOM 16 C LIG 1 5.434 -3.071 -1.162 0.00 0.00 +0.213 A ATOM 17 C LIG 1 6.675 -2.543 -1.418 0.00 0.00 +0.070 A ATOM 18 C LIG 1 3.290 -0.269 -0.162 0.00 0.00 +0.144 C ATOM 19 N LIG 1 3.337 0.364 1.173 0.00 0.00 -0.289 NA ATOM 20 C LIG 1 6.834 -1.177 -1.220 0.00 0.00 +0.053 A ATOM 21 C LIG 1 4.585 1.122 1.404 0.00 0.00 +0.129 C BRANCH 11 23 ATOM 22 C LIG 1 7.242 2.699 1.422 0.00 0.00 +0.007 C ATOM 23 C LIG 1 6.048 3.012 0.527 0.00 0.00 +0.042 C ENDBRANCH 11 23 BRANCH 16 24 ATOM 24 O LIG 1 5.198 -4.395 -1.323 0.00 0.00 -0.492 OA ATOM 25 H LIG 1 4.261 -4.420 -1.055 0.00 0.00 +0.294 HD ENDBRANCH 16 24 ENDBRANCH 10 19 ENDBRANCH 1 10 BRANCH 7 26 ATOM 26 C LIG 1 -2.111 -0.062 -1.069 0.00 0.00 +0.060 C BRANCH 26 27 ATOM 27 C LIG 1 -3.611 0.101 -0.746 0.00 0.00 -0.031 A ATOM 28 C LIG 1 -4.157 1.253 -0.113 0.00 0.00 -0.017 A ATOM 29 C LIG 1 -3.321 2.418 0.337 0.00 0.00 +0.046 C ATOM 30 C LIG 1 -5.556 1.272 0.087 0.00 0.00 +0.119 A ATOM 31 N LIG 1 -6.349 2.244 0.647 0.00 0.00 -0.129 NA ATOM 32 N LIG 1 -7.605 1.824 0.621 0.00 0.00 -0.065 NA ATOM 33 N LIG 1 -7.608 0.603 0.059 0.00 0.00 -0.243 N ATOM 34 C LIG 1 -8.846 -0.114 -0.098 0.00 0.00 +0.175 C ATOM 35 C LIG 1 -6.349 0.202 -0.304 0.00 0.00 +0.130 A ATOM 36 C LIG 1 -5.848 -0.952 -0.905 0.00 0.00 +0.147 A ATOM 37 C LIG 1 -4.465 -0.968 -1.123 0.00 0.00 +0.052 A BRANCH 36 38 ATOM 38 O LIG 1 -6.726 -1.941 -1.242 0.00 0.00 -0.493 OA ATOM 39 C LIG 1 -6.171 -3.204 -1.593 0.00 0.00 +0.277 C ENDBRANCH 36 38 ENDBRANCH 26 27 BRANCH 26 40 ATOM 40 C LIG 1 -1.729 0.924 -2.192 0.00 0.00 +0.133 C BRANCH 40 41 ATOM 41 C LIG 1 -0.664 0.345 -3.088 0.00 0.00 +0.306 C ATOM 42 O LIG 1 0.533 0.534 -2.939 0.00 0.00 -0.251 OA BRANCH 41 43 ATOM 43 O LIG 1 -1.157 -0.423 -4.086 0.00 0.00 -0.481 OA ATOM 44 H LIG 1 -2.130 -0.465 -4.130 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 26 40 ENDBRANCH 7 26 TORSDOF 10