REMARK Name = BDB009686 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.698 -0.290 -0.996 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -0.348 -0.636 -1.067 0.00 0.00 +0.129 A ATOM 3 C LIG 1 0.083 -1.526 -2.039 0.00 0.00 +0.184 A ATOM 4 N LIG 1 1.427 -1.730 -1.985 0.00 0.00 -0.208 NA ATOM 5 C LIG 1 1.867 -0.965 -1.007 0.00 0.00 +0.144 A ATOM 6 N LIG 1 -0.716 -2.128 -2.933 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 -1.999 -1.755 -2.785 0.00 0.00 +0.242 A ATOM 8 N LIG 1 0.808 -0.321 -0.381 0.00 0.00 -0.315 N ATOM 9 N LIG 1 -2.510 -0.888 -1.890 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 3.270 -0.870 -0.605 0.00 0.00 +0.018 A ATOM 11 C LIG 1 3.933 -2.018 -0.146 0.00 0.00 +0.020 A ATOM 12 C LIG 1 5.286 -1.958 0.267 0.00 0.00 -0.010 A ATOM 13 C LIG 1 5.946 -0.729 0.192 0.00 0.00 +0.019 A ATOM 14 S LIG 1 7.574 -0.854 0.742 0.00 0.00 -0.097 S ATOM 15 C LIG 1 7.415 -2.520 1.068 0.00 0.00 +0.046 A ATOM 16 C LIG 1 5.301 0.425 -0.291 0.00 0.00 +0.016 A ATOM 17 C LIG 1 6.154 -2.983 0.773 0.00 0.00 +0.016 A ATOM 18 C LIG 1 3.965 0.335 -0.693 0.00 0.00 +0.012 A ENDBRANCH 5 10 BRANCH 1 19 ATOM 19 N LIG 1 -2.220 0.643 -0.126 0.00 0.00 -0.324 N ATOM 20 H LIG 1 -1.657 0.985 0.634 0.00 0.00 +0.148 HD BRANCH 19 22 ATOM 21 C LIG 1 -3.986 2.206 0.395 0.00 0.00 +0.028 C ATOM 22 C LIG 1 -3.666 0.744 0.070 0.00 0.00 +0.072 C BRANCH 22 23 ATOM 23 C LIG 1 -4.110 -0.142 1.236 0.00 0.00 +0.009 C ATOM 24 C LIG 1 -4.128 -1.681 1.004 0.00 0.00 +0.005 C ATOM 25 C LIG 1 -5.377 -1.728 1.906 0.00 0.00 +0.001 C ATOM 26 C LIG 1 -5.641 -0.268 1.487 0.00 0.00 +0.005 C ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 1 19 BRANCH 7 27 ATOM 27 C LIG 1 -2.953 -2.406 -3.749 0.00 0.00 +0.375 C ATOM 28 O LIG 1 -4.160 -2.235 -3.790 0.00 0.00 -0.242 OA BRANCH 27 29 ATOM 29 O LIG 1 -2.291 -3.242 -4.600 0.00 0.00 -0.475 OA ATOM 30 H LIG 1 -1.326 -3.235 -4.398 0.00 0.00 +0.296 HD ENDBRANCH 27 29 ENDBRANCH 7 27 BRANCH 8 31 ATOM 31 C LIG 1 0.906 0.384 0.891 0.00 0.00 +0.159 C BRANCH 31 32 ATOM 32 C LIG 1 1.227 1.855 0.758 0.00 0.00 -0.028 A ATOM 33 C LIG 1 2.117 2.439 1.678 0.00 0.00 +0.007 A ATOM 34 C LIG 1 2.428 3.799 1.612 0.00 0.00 +0.020 A ATOM 35 C LIG 1 1.843 4.596 0.633 0.00 0.00 +0.041 A ATOM 36 CL LIG 1 2.224 6.271 0.551 0.00 0.00 -0.084 Cl ATOM 37 C LIG 1 0.947 4.043 -0.277 0.00 0.00 +0.020 A ATOM 38 C LIG 1 0.637 2.681 -0.212 0.00 0.00 +0.007 A ENDBRANCH 31 32 ENDBRANCH 8 31 TORSDOF 8