REMARK Name = BDB041393 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.224 -0.889 0.871 0.00 0.00 -0.019 A ATOM 2 C LIG 1 0.326 -2.302 0.864 0.00 0.00 +0.024 A ATOM 3 C LIG 1 -0.660 -3.110 0.290 0.00 0.00 -0.010 A ATOM 4 C LIG 1 -0.333 -4.504 0.394 0.00 0.00 +0.016 A ATOM 5 C LIG 1 0.861 -4.728 1.036 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -1.794 -2.489 -0.295 0.00 0.00 +0.013 A ATOM 7 C LIG 1 -1.937 -1.096 -0.313 0.00 0.00 -0.039 A ATOM 8 S LIG 1 1.600 -3.275 1.522 0.00 0.00 -0.096 S ATOM 9 C LIG 1 -0.924 -0.325 0.273 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 1.269 0.025 1.484 0.00 0.00 +0.121 C BRANCH 10 13 ATOM 11 C LIG 1 4.970 0.743 0.834 0.00 0.00 +0.007 C ATOM 12 C LIG 1 3.629 0.515 1.568 0.00 0.00 +0.089 C ATOM 13 N LIG 1 2.523 0.058 0.720 0.00 0.00 -0.292 NA ATOM 14 C LIG 1 2.415 0.831 -0.525 0.00 0.00 +0.140 C ATOM 15 C LIG 1 3.267 0.305 -1.671 0.00 0.00 +0.062 A ATOM 16 C LIG 1 4.553 -0.234 -1.500 0.00 0.00 -0.024 A ATOM 17 C LIG 1 5.223 -0.700 -2.647 0.00 0.00 +0.010 A ATOM 18 C LIG 1 4.633 -0.591 -3.898 0.00 0.00 +0.067 A ATOM 19 C LIG 1 3.387 -0.020 -3.953 0.00 0.00 +0.213 A ATOM 20 N LIG 1 2.692 0.435 -2.903 0.00 0.00 -0.216 NA ATOM 21 C LIG 1 5.244 -0.396 -0.163 0.00 0.00 +0.041 C BRANCH 11 23 ATOM 22 C LIG 1 7.389 1.449 1.324 0.00 0.00 +0.004 C ATOM 23 C LIG 1 6.091 0.883 1.888 0.00 0.00 +0.002 C ENDBRANCH 11 23 BRANCH 19 24 ATOM 24 O LIG 1 2.745 0.117 -5.139 0.00 0.00 -0.492 OA ATOM 25 H LIG 1 1.900 0.482 -4.821 0.00 0.00 +0.294 HD ENDBRANCH 19 24 ENDBRANCH 10 13 ENDBRANCH 1 10 BRANCH 7 26 ATOM 26 C LIG 1 -3.141 -0.377 -0.925 0.00 0.00 +0.060 C BRANCH 26 27 ATOM 27 C LIG 1 -3.982 0.329 0.156 0.00 0.00 -0.033 A ATOM 28 C LIG 1 -4.240 1.727 0.111 0.00 0.00 -0.017 A ATOM 29 C LIG 1 -3.700 2.605 -0.984 0.00 0.00 +0.046 C ATOM 30 C LIG 1 -5.026 2.279 1.150 0.00 0.00 +0.117 A ATOM 31 N LIG 1 -5.418 3.578 1.348 0.00 0.00 -0.129 NA ATOM 32 N LIG 1 -6.146 3.628 2.452 0.00 0.00 -0.065 NA ATOM 33 N LIG 1 -6.215 2.381 2.951 0.00 0.00 -0.246 N ATOM 34 C LIG 1 -6.951 2.150 4.166 0.00 0.00 +0.175 C ATOM 35 C LIG 1 -5.531 1.483 2.173 0.00 0.00 +0.107 A ATOM 36 C LIG 1 -5.294 0.112 2.228 0.00 0.00 +0.068 A ATOM 37 CL LIG 1 -5.905 -0.899 3.472 0.00 0.00 -0.081 Cl ATOM 38 C LIG 1 -4.517 -0.446 1.207 0.00 0.00 +0.026 A ENDBRANCH 26 27 BRANCH 26 39 ATOM 39 C LIG 1 -4.093 -1.199 -1.813 0.00 0.00 +0.133 C BRANCH 39 40 ATOM 40 C LIG 1 -3.447 -1.615 -3.109 0.00 0.00 +0.306 C ATOM 41 O LIG 1 -3.046 -2.745 -3.336 0.00 0.00 -0.251 OA BRANCH 40 42 ATOM 42 O LIG 1 -3.372 -0.623 -4.023 0.00 0.00 -0.481 OA ATOM 43 H LIG 1 -3.771 0.224 -3.749 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 26 39 ENDBRANCH 7 26 TORSDOF 9