REMARK Name = BDB056642 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.826 -3.732 -1.719 0.00 0.00 +0.021 C ATOM 2 C LIG 1 -1.273 -2.498 -0.903 0.00 0.00 +0.055 C ATOM 3 C LIG 1 -0.103 -1.992 -0.058 0.00 0.00 +0.223 C ATOM 4 O LIG 1 0.874 -2.713 0.148 0.00 0.00 -0.275 OA ATOM 5 N LIG 1 -0.251 -0.733 0.545 0.00 0.00 -0.288 N ATOM 6 C LIG 1 -0.973 0.358 -0.177 0.00 0.00 +0.114 C ATOM 7 C LIG 1 -2.085 -0.114 -1.162 0.00 0.00 +0.045 C ATOM 8 C LIG 1 -1.650 -1.386 -1.890 0.00 0.00 +0.026 C ENDROOT BRANCH 6 9 ATOM 9 C LIG 1 -1.558 1.399 0.779 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -2.517 1.048 1.744 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -3.054 2.014 2.599 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -2.638 3.339 2.497 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -3.301 4.528 3.550 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -1.688 3.705 1.549 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.152 2.740 0.691 0.00 0.00 +0.007 A ENDBRANCH 6 9 BRANCH 7 16 ATOM 16 C LIG 1 -2.493 0.958 -2.172 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -3.834 1.370 -2.239 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -4.227 2.356 -3.147 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -5.872 2.852 -3.210 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -3.297 2.941 -4.003 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -1.965 2.535 -3.954 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -1.565 1.550 -3.047 0.00 0.00 +0.004 A ENDBRANCH 7 16 BRANCH 5 23 ATOM 23 C LIG 1 0.844 -0.299 1.468 0.00 0.00 +0.102 C BRANCH 23 24 ATOM 24 C LIG 1 0.837 -1.190 2.702 0.00 0.00 +0.011 C ATOM 25 C LIG 1 1.268 -0.645 4.042 0.00 0.00 +0.006 C ATOM 26 C LIG 1 -0.176 -0.983 3.802 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 2.228 -0.285 0.799 0.00 0.00 +0.208 C BRANCH 27 28 ATOM 28 S LIG 1 2.965 1.338 0.943 0.00 0.00 +0.034 S ATOM 29 O LIG 1 3.168 1.627 2.346 0.00 0.00 -0.158 OA ATOM 30 O LIG 1 2.216 2.235 0.086 0.00 0.00 -0.158 OA BRANCH 28 31 ATOM 31 N LIG 1 4.475 1.134 0.252 0.00 0.00 -0.181 NA ATOM 32 C LIG 1 5.524 0.380 0.971 0.00 0.00 +0.109 C ATOM 33 C LIG 1 6.230 -0.419 -0.119 0.00 0.00 +0.018 C ATOM 34 C LIG 1 6.044 0.438 -1.360 0.00 0.00 +0.018 C ATOM 35 C LIG 1 4.615 0.939 -1.202 0.00 0.00 +0.109 C ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 5 23 BRANCH 2 36 ATOM 36 C LIG 1 -2.368 -2.924 0.103 0.00 0.00 +0.136 C BRANCH 36 37 ATOM 37 C LIG 1 -3.632 -3.441 -0.538 0.00 0.00 +0.306 C ATOM 38 O LIG 1 -4.313 -2.790 -1.313 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 -3.983 -4.687 -0.143 0.00 0.00 -0.481 OA ATOM 40 H LIG 1 -3.389 -5.102 0.514 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 2 36 TORSDOF 10