REMARK Name = BDB009873 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.706 0.445 0.194 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -1.854 -0.476 0.425 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -3.186 0.105 -0.140 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -3.361 1.620 0.077 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -2.234 2.333 0.846 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -2.368 2.125 2.365 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.873 1.817 0.366 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.057 2.618 0.231 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -1.644 -1.904 -0.097 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.509 -2.964 0.819 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -1.323 -4.275 0.374 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -1.274 -4.543 -0.990 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -1.043 -6.157 -1.539 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -1.406 -3.510 -1.914 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.590 -2.198 -1.470 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -4.421 -0.669 0.317 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -5.187 -1.373 -0.627 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -6.310 -2.102 -0.231 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -7.228 -2.960 -1.405 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -6.691 -2.138 1.107 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -5.943 -1.442 2.054 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -4.816 -0.713 1.663 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 0.694 -0.108 0.121 0.00 0.00 +0.099 C BRANCH 23 25 ATOM 24 C LIG 1 1.567 1.296 -1.916 0.00 0.00 +0.006 C ATOM 25 C LIG 1 1.260 -0.068 -1.318 0.00 0.00 +0.021 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 1.624 0.483 1.195 0.00 0.00 +0.207 C BRANCH 26 27 ATOM 27 S LIG 1 2.878 -0.649 1.786 0.00 0.00 +0.031 S ATOM 28 O LIG 1 2.301 -1.970 1.911 0.00 0.00 -0.158 OA ATOM 29 O LIG 1 3.563 -0.038 2.903 0.00 0.00 -0.158 OA BRANCH 27 30 ATOM 30 N LIG 1 3.980 -0.754 0.517 0.00 0.00 -0.194 NA ATOM 31 H LIG 1 4.330 -1.714 0.473 0.00 0.00 +0.148 HD BRANCH 30 32 ATOM 32 C LIG 1 5.013 0.304 0.436 0.00 0.00 +0.116 C BRANCH 32 33 ATOM 33 C LIG 1 5.984 0.084 -0.728 0.00 0.00 +0.029 C ATOM 34 C LIG 1 6.816 1.349 -1.024 0.00 0.00 +0.170 C ATOM 35 O LIG 1 5.952 1.688 -2.139 0.00 0.00 -0.378 OA ATOM 36 C LIG 1 5.396 0.349 -2.126 0.00 0.00 +0.170 C ATOM 37 C LIG 1 6.820 -1.184 -0.604 0.00 0.00 +0.017 C ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 27 30 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 38 ATOM 38 C LIG 1 -2.339 3.850 0.510 0.00 0.00 +0.136 C BRANCH 38 39 ATOM 39 C LIG 1 -1.663 4.792 1.483 0.00 0.00 +0.306 C ATOM 40 O LIG 1 -2.283 5.486 2.276 0.00 0.00 -0.251 OA BRANCH 39 41 ATOM 41 O LIG 1 -0.318 4.807 1.411 0.00 0.00 -0.481 OA ATOM 42 H LIG 1 0.050 4.137 0.783 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 5 38 TORSDOF 12