REMARK Name = BDB009876 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.153 -0.913 0.383 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -0.904 0.124 0.534 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.234 -0.196 -0.196 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -1.924 -0.666 -1.614 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.008 -1.894 -1.639 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -0.545 -2.060 -3.111 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.235 -1.699 -0.768 0.00 0.00 +0.223 C ATOM 8 O LIG 1 1.229 -2.389 -1.034 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -1.193 0.442 2.005 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.549 -0.569 2.914 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -1.821 -0.261 4.249 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -1.739 1.059 4.685 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -2.072 1.439 6.330 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -1.393 2.076 3.798 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.122 1.770 2.462 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.187 0.998 -0.237 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -4.415 0.927 0.442 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -5.290 2.015 0.432 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -6.791 1.916 1.266 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -4.959 3.184 -0.250 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.743 3.269 -0.924 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -2.862 2.186 -0.916 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.435 -0.645 1.115 0.00 0.00 +0.095 C BRANCH 23 24 ATOM 24 C LIG 1 2.099 -1.936 1.563 0.00 0.00 +0.011 C ATOM 25 C LIG 1 3.437 -2.438 1.067 0.00 0.00 +0.006 C ATOM 26 C LIG 1 3.314 -1.908 2.465 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 2.339 0.393 0.392 0.00 0.00 +0.129 C BRANCH 27 28 ATOM 28 N LIG 1 2.420 0.136 -1.046 0.00 0.00 -0.178 NA ATOM 29 H LIG 1 2.657 -0.802 -1.375 0.00 0.00 +0.149 HD BRANCH 28 30 ATOM 30 S LIG 1 2.392 1.363 -2.142 0.00 0.00 +0.097 S ATOM 31 O LIG 1 2.463 0.767 -3.455 0.00 0.00 -0.141 OA ATOM 32 O LIG 1 1.326 2.268 -1.776 0.00 0.00 -0.141 OA BRANCH 30 34 ATOM 33 C LIG 1 5.071 1.266 -2.119 0.00 0.00 +0.132 C ATOM 34 N LIG 1 3.882 2.091 -1.804 0.00 0.00 -0.173 NA ATOM 35 C LIG 1 4.007 3.458 -2.360 0.00 0.00 +0.132 C ENDBRANCH 30 34 ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 5 36 ATOM 36 C LIG 1 -1.729 -3.202 -1.230 0.00 0.00 +0.136 C BRANCH 36 37 ATOM 37 C LIG 1 -1.576 -3.635 0.209 0.00 0.00 +0.306 C ATOM 38 O LIG 1 -2.450 -3.487 1.051 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 -0.390 -4.217 0.489 0.00 0.00 -0.481 OA ATOM 40 H LIG 1 0.269 -4.172 -0.241 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 11