REMARK Name = BDB013330 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.070 0.583 -0.460 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -0.899 -0.414 0.081 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.362 0.081 0.219 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.385 1.526 0.722 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.599 2.462 -0.204 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -1.545 3.844 0.503 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.156 1.952 -0.355 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.757 2.775 -0.445 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.888 -1.725 -0.713 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.094 -1.736 -2.102 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -1.097 -2.939 -2.811 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -0.902 -4.141 -2.137 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -0.907 -5.624 -3.011 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.705 -4.152 -0.758 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.701 -2.949 -0.047 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.204 -0.814 1.128 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -4.240 -1.585 0.574 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -5.019 -2.414 1.383 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -6.288 -3.347 0.684 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -4.777 -2.492 2.753 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.747 -1.740 3.316 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -2.966 -0.909 2.509 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.492 0.119 -0.567 0.00 0.00 +0.092 C BRANCH 23 25 ATOM 24 C LIG 1 2.293 1.518 -2.639 0.00 0.00 +0.006 C ATOM 25 C LIG 1 2.073 0.160 -2.000 0.00 0.00 +0.020 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 2.438 0.725 0.512 0.00 0.00 +0.131 C BRANCH 26 27 ATOM 27 N LIG 1 3.536 -0.248 0.848 0.00 0.00 -0.171 NA BRANCH 27 28 ATOM 28 S LIG 1 5.076 0.421 1.129 0.00 0.00 +0.029 S ATOM 29 O LIG 1 4.899 1.552 2.011 0.00 0.00 -0.158 OA ATOM 30 O LIG 1 5.947 -0.683 1.471 0.00 0.00 -0.158 OA ATOM 31 C LIG 1 5.552 1.000 -0.487 0.00 0.00 +0.215 C ENDBRANCH 27 28 BRANCH 27 32 ATOM 32 C LIG 1 3.127 -1.269 1.899 0.00 0.00 +0.222 C BRANCH 32 33 ATOM 33 C LIG 1 3.180 -0.842 3.373 0.00 0.00 +0.404 C ATOM 34 F LIG 1 2.620 -1.820 4.133 0.00 0.00 -0.169 F ATOM 35 F LIG 1 2.454 0.277 3.591 0.00 0.00 -0.169 F ATOM 36 F LIG 1 4.427 -0.645 3.837 0.00 0.00 -0.169 F ENDBRANCH 32 33 ENDBRANCH 27 32 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 37 ATOM 37 C LIG 1 -2.305 2.660 -1.568 0.00 0.00 +0.136 C BRANCH 37 38 ATOM 38 C LIG 1 -1.414 2.598 -2.784 0.00 0.00 +0.306 C ATOM 39 O LIG 1 -1.324 1.620 -3.514 0.00 0.00 -0.251 OA BRANCH 38 40 ATOM 40 O LIG 1 -0.723 3.737 -3.009 0.00 0.00 -0.481 OA ATOM 41 H LIG 1 -0.811 4.420 -2.316 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 5 37 TORSDOF 12