REMARK Name = BDB009891 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.176 -0.620 0.014 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -0.988 0.342 -0.767 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.538 0.243 -0.545 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.834 0.006 0.952 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.999 -1.098 1.633 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -2.307 -2.522 1.132 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.510 -0.879 1.340 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.349 -1.041 2.207 0.00 0.00 -0.275 OA ENDROOT BRANCH 3 9 ATOM 9 C LIG 1 -3.285 -0.634 -1.564 0.00 0.00 -0.038 A ATOM 10 C LIG 1 -4.340 -1.498 -1.216 0.00 0.00 +0.024 A ATOM 11 C LIG 1 -5.019 -2.251 -2.184 0.00 0.00 +0.044 A ATOM 12 CL LIG 1 -6.281 -3.318 -1.701 0.00 0.00 -0.083 Cl ATOM 13 C LIG 1 -4.694 -2.141 -3.528 0.00 0.00 +0.058 A ATOM 14 C LIG 1 -3.697 -1.255 -3.893 0.00 0.00 +0.125 A ATOM 15 F LIG 1 -3.389 -1.105 -5.188 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -3.011 -0.501 -2.939 0.00 0.00 +0.042 A ENDBRANCH 3 9 BRANCH 2 17 ATOM 17 C LIG 1 -0.518 1.794 -0.595 0.00 0.00 -0.026 A ATOM 18 C LIG 1 -0.302 2.580 -1.743 0.00 0.00 +0.007 A ATOM 19 C LIG 1 0.131 3.904 -1.636 0.00 0.00 +0.020 A ATOM 20 C LIG 1 0.347 4.462 -0.380 0.00 0.00 +0.041 A ATOM 21 CL LIG 1 0.891 6.087 -0.246 0.00 0.00 -0.084 Cl ATOM 22 C LIG 1 0.129 3.708 0.769 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -0.303 2.383 0.662 0.00 0.00 +0.007 A ENDBRANCH 2 17 BRANCH 1 24 ATOM 24 C LIG 1 1.234 -0.931 -0.396 0.00 0.00 +0.097 C BRANCH 24 26 ATOM 25 C LIG 1 0.469 -2.583 -2.194 0.00 0.00 +0.006 C ATOM 26 C LIG 1 1.349 -1.381 -1.869 0.00 0.00 +0.021 C ENDBRANCH 24 26 BRANCH 24 27 ATOM 27 C LIG 1 2.204 0.204 -0.037 0.00 0.00 +0.189 C BRANCH 27 28 ATOM 28 S LIG 1 3.922 -0.279 -0.118 0.00 0.00 -0.024 S ATOM 29 O LIG 1 4.066 -1.559 0.549 0.00 0.00 -0.174 OA ATOM 30 O LIG 1 4.333 -0.136 -1.504 0.00 0.00 -0.174 OA BRANCH 28 31 ATOM 31 C LIG 1 4.834 0.974 0.862 0.00 0.00 +0.080 C ATOM 32 C LIG 1 4.490 2.385 0.369 0.00 0.00 +0.035 C ATOM 33 C LIG 1 4.495 0.841 2.353 0.00 0.00 +0.035 C ATOM 34 C LIG 1 6.340 0.722 0.670 0.00 0.00 +0.035 C ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 1 24 BRANCH 5 35 ATOM 35 C LIG 1 -2.174 -1.047 3.177 0.00 0.00 +0.136 C BRANCH 35 36 ATOM 36 C LIG 1 -3.567 -1.310 3.701 0.00 0.00 +0.306 C ATOM 37 O LIG 1 -4.578 -1.405 3.026 0.00 0.00 -0.251 OA BRANCH 36 38 ATOM 38 O LIG 1 -3.594 -1.412 5.051 0.00 0.00 -0.481 OA ATOM 39 H LIG 1 -2.718 -1.329 5.475 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 10