REMARK Name = BDB009816 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.331 0.770 -0.607 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -0.583 -0.357 -0.256 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -1.940 0.059 0.379 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -1.728 1.191 1.383 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.038 2.396 0.736 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -0.781 3.445 1.838 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.305 1.957 0.140 0.00 0.00 +0.223 C ATOM 8 O LIG 1 1.282 2.706 0.208 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.846 -1.284 -1.447 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.519 -2.648 -1.356 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.768 -3.511 -2.426 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -1.345 -3.018 -3.593 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -1.646 -4.080 -4.912 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -1.681 -1.670 -3.699 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.436 -0.807 -2.629 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -2.669 -1.109 1.043 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -3.927 -1.505 0.560 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -4.599 -2.581 1.141 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -6.137 -3.057 0.531 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -4.035 -3.276 2.208 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -2.790 -2.890 2.700 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -2.112 -1.813 2.123 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.647 0.412 -1.245 0.00 0.00 +0.095 C BRANCH 23 25 ATOM 24 C LIG 1 0.973 1.757 -3.333 0.00 0.00 +0.009 C ATOM 25 C LIG 1 2.095 1.448 -2.334 0.00 0.00 +0.005 C ATOM 26 C LIG 1 3.317 0.963 -3.129 0.00 0.00 +0.009 C ENDBRANCH 23 25 BRANCH 23 27 ATOM 27 C LIG 1 2.765 0.145 -0.191 0.00 0.00 +0.128 C BRANCH 27 28 ATOM 28 N LIG 1 2.486 -1.090 0.569 0.00 0.00 -0.192 NA ATOM 29 H LIG 1 2.913 -1.949 0.224 0.00 0.00 +0.148 HD BRANCH 28 30 ATOM 30 S LIG 1 2.412 -1.016 2.243 0.00 0.00 +0.032 S ATOM 31 O LIG 1 1.395 -0.053 2.598 0.00 0.00 -0.158 OA ATOM 32 O LIG 1 2.321 -2.393 2.675 0.00 0.00 -0.158 OA BRANCH 30 33 ATOM 33 C LIG 1 3.992 -0.333 2.812 0.00 0.00 +0.148 C ATOM 34 C LIG 1 5.184 -1.214 2.544 0.00 0.00 +0.029 C ATOM 35 C LIG 1 4.649 -1.073 3.945 0.00 0.00 +0.029 C ENDBRANCH 30 33 ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 5 36 ATOM 36 C LIG 1 -1.828 3.044 -0.422 0.00 0.00 +0.136 C BRANCH 36 37 ATOM 37 C LIG 1 -3.242 3.404 -0.073 0.00 0.00 +0.306 C ATOM 38 O LIG 1 -4.205 2.657 -0.134 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 -3.377 4.672 0.350 0.00 0.00 -0.481 OA ATOM 40 H LIG 1 -4.332 4.761 0.556 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 11