REMARK Name = BDB056645 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.123 0.574 -0.087 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -0.809 -0.568 0.069 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.323 -0.202 0.012 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.596 0.840 -1.082 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.661 2.061 -1.065 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -1.941 3.009 0.117 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.189 1.635 -0.939 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.698 2.290 -1.490 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.515 -1.712 -0.912 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.356 -1.508 -2.293 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.096 -2.582 -3.150 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -0.004 -3.873 -2.637 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 0.319 -5.193 -3.691 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.170 -4.100 -1.275 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.427 -3.027 -0.418 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.015 0.141 1.332 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -2.334 0.555 2.482 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -3.025 0.842 3.662 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -2.151 1.351 5.055 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -4.409 0.720 3.721 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -5.107 0.311 2.589 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -4.417 0.024 1.409 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.584 0.413 0.243 0.00 0.00 +0.102 C BRANCH 23 24 ATOM 24 C LIG 1 1.762 -0.311 1.562 0.00 0.00 +0.011 C ATOM 25 C LIG 1 2.812 0.140 2.554 0.00 0.00 +0.006 C ATOM 26 C LIG 1 1.363 0.350 2.862 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 2.375 -0.238 -0.896 0.00 0.00 +0.208 C BRANCH 27 28 ATOM 28 S LIG 1 4.144 0.003 -0.798 0.00 0.00 +0.033 S ATOM 29 O LIG 1 4.420 1.286 -0.188 0.00 0.00 -0.158 OA ATOM 30 O LIG 1 4.722 -0.337 -2.083 0.00 0.00 -0.158 OA BRANCH 28 32 ATOM 31 C LIG 1 4.630 -2.598 -0.247 0.00 0.00 +0.131 C ATOM 32 N LIG 1 4.645 -1.217 0.291 0.00 0.00 -0.187 NA ATOM 33 C LIG 1 5.943 -0.916 0.945 0.00 0.00 +0.131 C ENDBRANCH 28 32 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 5 34 ATOM 34 C LIG 1 -1.797 2.845 -2.403 0.00 0.00 +0.136 C BRANCH 34 35 ATOM 35 C LIG 1 -3.181 3.339 -2.736 0.00 0.00 +0.306 C ATOM 36 O LIG 1 -4.141 3.439 -1.994 0.00 0.00 -0.251 OA BRANCH 35 37 ATOM 37 O LIG 1 -3.278 3.714 -4.027 0.00 0.00 -0.481 OA ATOM 38 H LIG 1 -4.196 4.047 -4.115 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 10