REMARK Name = BDB009907 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.098 -0.468 0.143 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -0.980 0.191 0.909 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.107 -0.791 1.332 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.591 -1.585 0.115 0.00 0.00 +0.027 C ATOM 5 C LIG 1 -1.416 -2.343 -0.460 0.00 0.00 +0.061 C ATOM 6 C LIG 1 -1.311 -3.821 -0.059 0.00 0.00 +0.114 C ATOM 7 C LIG 1 -1.725 -3.452 -1.458 0.00 0.00 +0.032 C ATOM 8 C LIG 1 -0.113 -1.593 -0.642 0.00 0.00 +0.223 C ATOM 9 O LIG 1 0.708 -2.023 -1.445 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 10 ATOM 10 C LIG 1 -1.463 1.458 0.198 0.00 0.00 -0.026 A ATOM 11 C LIG 1 -1.653 2.635 0.946 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -2.093 3.811 0.335 0.00 0.00 +0.020 A ATOM 13 C LIG 1 -2.345 3.827 -1.033 0.00 0.00 +0.041 A ATOM 14 CL LIG 1 -2.885 5.275 -1.788 0.00 0.00 -0.084 Cl ATOM 15 C LIG 1 -2.160 2.676 -1.794 0.00 0.00 +0.020 A ATOM 16 C LIG 1 -1.724 1.498 -1.181 0.00 0.00 +0.007 A ENDBRANCH 2 10 BRANCH 3 17 ATOM 17 C LIG 1 -3.213 -0.149 2.156 0.00 0.00 -0.041 A ATOM 18 C LIG 1 -3.057 -0.053 3.550 0.00 0.00 +0.024 A ATOM 19 C LIG 1 -4.039 0.552 4.335 0.00 0.00 +0.041 A ATOM 20 CL LIG 1 -3.823 0.660 6.038 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 -5.189 1.073 3.749 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -5.356 0.990 2.369 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -4.375 0.385 1.577 0.00 0.00 +0.004 A ENDBRANCH 3 17 BRANCH 6 24 ATOM 24 C LIG 1 0.015 -4.354 0.334 0.00 0.00 +0.309 C ATOM 25 O LIG 1 0.506 -4.072 1.414 0.00 0.00 -0.251 OA BRANCH 24 26 ATOM 26 O LIG 1 0.569 -5.206 -0.551 0.00 0.00 -0.480 OA ATOM 27 H LIG 1 0.067 -5.269 -1.383 0.00 0.00 +0.295 HD ENDBRANCH 24 26 ENDBRANCH 6 24 BRANCH 1 28 ATOM 28 C LIG 1 1.430 0.189 0.142 0.00 0.00 +0.092 C BRANCH 28 30 ATOM 29 C LIG 1 2.183 -0.966 2.294 0.00 0.00 +0.006 C ATOM 30 C LIG 1 2.500 -0.688 0.830 0.00 0.00 +0.020 C ENDBRANCH 28 30 BRANCH 28 31 ATOM 31 C LIG 1 1.893 0.613 -1.278 0.00 0.00 +0.131 C BRANCH 31 32 ATOM 32 N LIG 1 2.886 1.733 -1.193 0.00 0.00 -0.182 NA ATOM 33 C LIG 1 2.222 3.061 -1.188 0.00 0.00 +0.131 C BRANCH 32 34 ATOM 34 S LIG 1 4.154 1.643 -2.341 0.00 0.00 +0.034 S ATOM 35 O LIG 1 3.543 1.470 -3.642 0.00 0.00 -0.158 OA ATOM 36 O LIG 1 5.047 2.753 -2.082 0.00 0.00 -0.158 OA BRANCH 34 37 ATOM 37 C LIG 1 5.112 0.152 -1.938 0.00 0.00 +0.148 C ATOM 38 C LIG 1 4.819 -1.069 -2.766 0.00 0.00 +0.029 C ATOM 39 C LIG 1 6.064 -0.266 -3.029 0.00 0.00 +0.029 C ENDBRANCH 34 37 ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 1 28 TORSDOF 10