REMARK Name = BDB013352 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.776 0.831 -0.099 0.00 0.00 -0.288 N ATOM 2 C LIG 1 1.416 -0.510 -0.215 0.00 0.00 +0.114 C ATOM 3 C LIG 1 2.861 -0.523 -0.795 0.00 0.00 +0.045 C ATOM 4 C LIG 1 3.014 0.525 -1.897 0.00 0.00 +0.026 C ATOM 5 C LIG 1 2.611 1.926 -1.412 0.00 0.00 +0.055 C ATOM 6 C LIG 1 2.748 2.878 -2.621 0.00 0.00 +0.021 C ATOM 7 C LIG 1 1.155 1.879 -0.946 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.380 2.784 -1.260 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 1.428 -1.268 1.117 0.00 0.00 -0.026 A ATOM 10 C LIG 1 1.994 -0.706 2.272 0.00 0.00 +0.007 A ATOM 11 C LIG 1 2.025 -1.422 3.471 0.00 0.00 +0.020 A ATOM 12 C LIG 1 1.495 -2.708 3.523 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 1.528 -3.587 5.001 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 0.939 -3.287 2.386 0.00 0.00 +0.020 A ATOM 15 C LIG 1 0.909 -2.571 1.188 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 3.292 -1.899 -1.302 0.00 0.00 -0.041 A ATOM 17 C LIG 1 2.629 -2.541 -2.362 0.00 0.00 +0.024 A ATOM 18 C LIG 1 3.042 -3.803 -2.791 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 2.216 -4.574 -4.089 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 4.115 -4.444 -2.178 0.00 0.00 +0.020 A ATOM 21 C LIG 1 4.780 -3.819 -1.126 0.00 0.00 +0.002 A ATOM 22 C LIG 1 4.372 -2.556 -0.691 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 -0.641 0.843 0.381 0.00 0.00 +0.099 C BRANCH 23 24 ATOM 24 C LIG 1 -0.835 1.980 1.373 0.00 0.00 +0.011 C ATOM 25 C LIG 1 -0.423 1.848 2.819 0.00 0.00 +0.006 C ATOM 26 C LIG 1 -1.879 1.893 2.462 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 -1.686 0.928 -0.774 0.00 0.00 +0.154 C BRANCH 27 28 ATOM 28 N LIG 1 -2.944 0.172 -0.418 0.00 0.00 -0.206 N BRANCH 28 29 ATOM 29 C LIG 1 -4.165 0.920 -0.604 0.00 0.00 +0.054 A ATOM 30 C LIG 1 -4.955 1.184 0.513 0.00 0.00 +0.063 A ATOM 31 C LIG 1 -6.136 1.903 0.361 0.00 0.00 +0.125 A ATOM 32 F LIG 1 -6.894 2.153 1.436 0.00 0.00 -0.205 F ATOM 33 C LIG 1 -6.544 2.363 -0.885 0.00 0.00 +0.038 A ATOM 34 C LIG 1 -5.755 2.103 -2.004 0.00 0.00 +0.005 A ATOM 35 C LIG 1 -4.565 1.384 -1.863 0.00 0.00 +0.025 A ENDBRANCH 28 29 BRANCH 28 36 ATOM 36 S LIG 1 -2.970 -1.434 -1.022 0.00 0.00 +0.045 S ATOM 37 O LIG 1 -1.641 -1.989 -0.853 0.00 0.00 -0.155 OA ATOM 38 O LIG 1 -3.587 -1.442 -2.332 0.00 0.00 -0.155 OA BRANCH 36 40 ATOM 39 C LIG 1 -3.510 -2.282 1.548 0.00 0.00 +0.030 C ATOM 40 C LIG 1 -4.053 -2.269 0.134 0.00 0.00 +0.185 C ENDBRANCH 36 40 ENDBRANCH 28 36 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 5 41 ATOM 41 C LIG 1 3.500 2.412 -0.249 0.00 0.00 +0.136 C BRANCH 41 42 ATOM 42 C LIG 1 3.215 3.828 0.176 0.00 0.00 +0.306 C ATOM 43 O LIG 1 3.749 4.832 -0.264 0.00 0.00 -0.251 OA BRANCH 42 44 ATOM 44 O LIG 1 2.274 3.903 1.132 0.00 0.00 -0.481 OA ATOM 45 H LIG 1 2.135 4.865 1.262 0.00 0.00 +0.295 HD ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 5 41 TORSDOF 12