REMARK Name = BDB009877 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.036 0.683 -0.468 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -1.001 -0.440 -0.386 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.049 -0.379 -1.533 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.517 1.050 -1.874 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.993 2.178 -0.965 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -2.732 2.252 0.383 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.492 1.982 -0.701 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.253 2.960 -0.637 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.393 -1.844 -0.293 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.555 -2.595 0.886 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.015 -3.879 0.995 0.00 0.00 +0.020 A ATOM 12 C LIG 1 0.693 -4.426 -0.071 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 1.356 -6.007 0.065 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 0.863 -3.701 -1.247 0.00 0.00 +0.020 A ATOM 15 C LIG 1 0.320 -2.419 -1.359 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.239 -1.310 -1.307 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -4.107 -1.156 -0.214 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -5.177 -2.034 -0.030 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -6.222 -1.828 1.321 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -5.402 -3.075 -0.927 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.551 -3.238 -2.017 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.479 -2.362 -2.206 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.398 0.484 -0.106 0.00 0.00 +0.095 C BRANCH 23 24 ATOM 24 C LIG 1 2.295 0.396 -1.331 0.00 0.00 +0.011 C ATOM 25 C LIG 1 1.826 0.607 -2.758 0.00 0.00 +0.006 C ATOM 26 C LIG 1 2.740 1.608 -2.118 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 1.930 1.466 0.989 0.00 0.00 +0.133 C BRANCH 27 28 ATOM 28 N LIG 1 2.762 0.806 2.058 0.00 0.00 -0.168 NA ATOM 29 C LIG 1 1.972 -0.053 2.960 0.00 0.00 +0.133 C BRANCH 28 30 ATOM 30 S LIG 1 4.261 0.217 1.542 0.00 0.00 +0.099 S ATOM 31 O LIG 1 4.836 1.199 0.652 0.00 0.00 -0.141 OA ATOM 32 O LIG 1 4.085 -1.154 1.126 0.00 0.00 -0.141 OA BRANCH 30 34 ATOM 33 C LIG 1 5.404 1.570 3.563 0.00 0.00 +0.132 C ATOM 34 N LIG 1 5.145 0.253 2.966 0.00 0.00 -0.173 NA ATOM 35 C LIG 1 5.026 -0.839 3.933 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 -2.156 3.544 -1.690 0.00 0.00 +0.136 C BRANCH 36 37 ATOM 37 C LIG 1 -3.565 3.854 -2.113 0.00 0.00 +0.306 C ATOM 38 O LIG 1 -4.102 3.491 -3.146 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 -4.240 4.579 -1.204 0.00 0.00 -0.481 OA ATOM 40 H LIG 1 -5.122 4.715 -1.609 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 11