REMARK Name = BDB013365 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.746 1.906 -0.524 0.00 0.00 +0.058 C ATOM 2 C LIG 1 0.291 0.985 0.159 0.00 0.00 +0.223 C ATOM 3 O LIG 1 1.446 1.400 0.325 0.00 0.00 -0.275 OA ATOM 4 N LIG 1 -0.101 -0.232 0.707 0.00 0.00 -0.289 N ATOM 5 C LIG 1 -1.305 -0.948 0.229 0.00 0.00 +0.114 C ATOM 6 C LIG 1 -2.463 -0.028 -0.244 0.00 0.00 +0.045 C ATOM 7 C LIG 1 -1.927 1.114 -1.114 0.00 0.00 +0.027 C ENDROOT BRANCH 5 8 ATOM 8 C LIG 1 -0.997 -2.008 -0.832 0.00 0.00 -0.026 A ATOM 9 C LIG 1 -1.549 -3.296 -0.694 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -1.305 -4.288 -1.647 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -0.509 -4.006 -2.753 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -0.207 -5.228 -3.924 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 0.039 -2.738 -2.914 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -0.211 -1.743 -1.964 0.00 0.00 +0.007 A ENDBRANCH 5 8 BRANCH 6 15 ATOM 15 C LIG 1 -3.445 0.446 0.827 0.00 0.00 -0.041 A ATOM 16 C LIG 1 -3.123 0.538 2.187 0.00 0.00 +0.024 A ATOM 17 C LIG 1 -4.070 0.969 3.119 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 -3.637 1.075 4.781 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -5.356 1.314 2.716 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -5.696 1.230 1.369 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -4.750 0.799 0.435 0.00 0.00 +0.004 A ENDBRANCH 6 15 BRANCH 1 23 ATOM 22 C LIG 1 -2.286 3.895 0.272 0.00 0.00 +0.005 C ATOM 23 C LIG 1 -1.145 2.935 0.577 0.00 0.00 +0.013 C ENDBRANCH 1 23 BRANCH 4 24 ATOM 24 C LIG 1 0.913 -0.959 1.544 0.00 0.00 +0.095 C BRANCH 24 25 ATOM 25 C LIG 1 0.285 -1.954 2.498 0.00 0.00 +0.011 C ATOM 26 C LIG 1 0.931 -2.225 3.838 0.00 0.00 +0.006 C ATOM 27 C LIG 1 -0.380 -1.497 3.775 0.00 0.00 +0.006 C ENDBRANCH 24 25 BRANCH 24 28 ATOM 28 C LIG 1 2.058 -1.648 0.738 0.00 0.00 +0.128 C BRANCH 28 29 ATOM 29 N LIG 1 3.061 -0.663 0.245 0.00 0.00 -0.193 NA ATOM 30 H LIG 1 2.651 0.287 0.217 0.00 0.00 +0.148 HD BRANCH 29 31 ATOM 31 S LIG 1 3.735 -1.009 -1.259 0.00 0.00 +0.032 S ATOM 32 O LIG 1 2.835 -0.437 -2.238 0.00 0.00 -0.158 OA ATOM 33 O LIG 1 4.079 -2.413 -1.281 0.00 0.00 -0.158 OA BRANCH 31 34 ATOM 34 C LIG 1 5.247 -0.026 -1.215 0.00 0.00 +0.142 C ATOM 35 C LIG 1 6.156 -0.446 -0.065 0.00 0.00 +0.033 C ATOM 36 C LIG 1 5.977 -0.139 -2.550 0.00 0.00 +0.033 C ENDBRANCH 31 34 ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 24 28 ENDBRANCH 4 24 BRANCH 1 37 ATOM 37 C LIG 1 0.040 2.624 -1.666 0.00 0.00 +0.136 C BRANCH 37 38 ATOM 38 C LIG 1 -0.767 3.488 -2.597 0.00 0.00 +0.306 C ATOM 39 O LIG 1 -1.742 3.154 -3.248 0.00 0.00 -0.251 OA BRANCH 38 40 ATOM 40 O LIG 1 -0.286 4.742 -2.688 0.00 0.00 -0.481 OA ATOM 41 H LIG 1 -0.876 5.183 -3.335 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 1 37 TORSDOF 12