REMARK Name = BDB017533 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.929 0.637 -0.719 0.00 0.00 +0.060 A ATOM 2 C LIG 1 -0.900 0.832 0.688 0.00 0.00 +0.008 A ATOM 3 C LIG 1 0.143 0.237 1.442 0.00 0.00 +0.026 A ATOM 4 C LIG 1 0.148 0.400 2.846 0.00 0.00 +0.012 A ATOM 5 C LIG 1 -0.834 1.146 3.497 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -1.844 1.747 2.760 0.00 0.00 +0.001 A ATOM 7 C LIG 1 1.140 -0.496 0.759 0.00 0.00 +0.130 A ATOM 8 C LIG 1 1.094 -0.682 -0.622 0.00 0.00 +0.048 A ATOM 9 C LIG 1 -1.874 1.593 1.375 0.00 0.00 +0.010 A ATOM 10 C LIG 1 0.069 -0.106 -1.361 0.00 0.00 +0.029 A ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 -1.998 1.222 -1.497 0.00 0.00 -0.192 N BRANCH 11 12 ATOM 12 S LIG 1 -3.154 0.151 -2.136 0.00 0.00 +0.075 S ATOM 13 O LIG 1 -4.114 0.985 -2.840 0.00 0.00 -0.150 OA ATOM 14 O LIG 1 -2.489 -0.928 -2.829 0.00 0.00 -0.150 OA BRANCH 12 15 ATOM 15 C LIG 1 -3.947 -0.510 -0.692 0.00 0.00 +0.109 A ATOM 16 C LIG 1 -5.051 0.155 -0.145 0.00 0.00 +0.031 A ATOM 17 C LIG 1 -5.675 -0.371 0.986 0.00 0.00 +0.040 A ATOM 18 C LIG 1 -5.199 -1.553 1.548 0.00 0.00 +0.124 A ATOM 19 F LIG 1 -5.801 -2.053 2.635 0.00 0.00 -0.205 F ATOM 20 C LIG 1 -4.114 -2.228 0.995 0.00 0.00 +0.040 A ATOM 21 C LIG 1 -3.486 -1.710 -0.138 0.00 0.00 +0.031 A ENDBRANCH 12 15 ENDBRANCH 11 12 BRANCH 11 22 ATOM 22 C LIG 1 -1.625 2.365 -2.365 0.00 0.00 +0.251 C BRANCH 22 24 ATOM 23 O LIG 1 -0.146 1.944 -4.222 0.00 0.00 -0.249 OA ATOM 24 C LIG 1 -1.292 2.054 -3.806 0.00 0.00 +0.324 C BRANCH 24 25 ATOM 25 O LIG 1 -2.365 1.911 -4.618 0.00 0.00 -0.479 OA ATOM 26 H LIG 1 -3.240 1.891 -4.162 0.00 0.00 +0.295 HD ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 11 22 ENDBRANCH 1 11 BRANCH 7 27 ATOM 27 O LIG 1 2.165 -1.101 1.450 0.00 0.00 -0.472 OA BRANCH 27 28 ATOM 28 C LIG 1 3.331 -0.241 1.518 0.00 0.00 +0.311 C BRANCH 28 29 ATOM 29 C LIG 1 4.306 -0.587 0.410 0.00 0.00 +0.004 A ATOM 30 C LIG 1 4.781 0.418 -0.447 0.00 0.00 +0.008 A ATOM 31 C LIG 1 5.667 0.110 -1.480 0.00 0.00 +0.000 A ATOM 32 C LIG 1 6.091 -1.204 -1.667 0.00 0.00 +0.000 A ATOM 33 C LIG 1 5.632 -2.211 -0.822 0.00 0.00 +0.000 A ATOM 34 C LIG 1 4.745 -1.907 0.211 0.00 0.00 +0.008 A ENDBRANCH 28 29 BRANCH 28 35 ATOM 35 C LIG 1 3.961 -0.446 2.905 0.00 0.00 +0.351 C ATOM 36 O LIG 1 4.869 0.230 3.368 0.00 0.00 -0.246 OA BRANCH 35 37 ATOM 37 O LIG 1 3.398 -1.471 3.603 0.00 0.00 -0.478 OA ATOM 38 H LIG 1 2.695 -1.894 3.061 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 28 35 ENDBRANCH 27 28 ENDBRANCH 7 27 TORSDOF 11