REMARK Name = BDB010010 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.304 -1.244 -0.701 0.00 0.00 +0.148 A ATOM 2 N LIG 1 -1.477 -0.502 -0.689 0.00 0.00 -0.315 N ATOM 3 C LIG 1 -1.807 -0.255 0.629 0.00 0.00 +0.129 A ATOM 4 C LIG 1 -0.807 -0.891 1.348 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -0.706 -0.871 2.684 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -1.669 -0.141 3.249 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -2.699 0.508 2.641 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -2.811 0.441 1.298 0.00 0.00 +0.149 A ATOM 9 N LIG 1 0.071 -1.532 0.531 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 1.067 -0.747 -2.740 0.00 0.00 +0.131 A ATOM 11 C LIG 1 0.431 -1.669 -1.894 0.00 0.00 +0.059 A ATOM 12 C LIG 1 0.566 -3.039 -2.159 0.00 0.00 +0.018 A ATOM 13 C LIG 1 1.266 -3.488 -3.287 0.00 0.00 -0.050 A ATOM 14 C LIG 1 1.431 -4.959 -3.539 0.00 0.00 +0.044 C ATOM 15 C LIG 1 1.862 -2.551 -4.136 0.00 0.00 +0.007 A ATOM 16 C LIG 1 1.754 -1.184 -3.873 0.00 0.00 +0.046 A BRANCH 10 17 ATOM 17 O LIG 1 0.954 0.595 -2.472 0.00 0.00 -0.491 OA BRANCH 17 18 ATOM 18 C LIG 1 2.206 1.201 -2.106 0.00 0.00 +0.230 C BRANCH 18 19 ATOM 19 C LIG 1 2.640 0.802 -0.693 0.00 0.00 +0.056 C BRANCH 19 20 ATOM 20 C LIG 1 3.873 1.594 -0.253 0.00 0.00 +0.088 C BRANCH 20 21 ATOM 21 N LIG 1 4.430 1.247 1.061 0.00 0.00 -0.298 NA BRANCH 21 22 ATOM 22 C LIG 1 3.467 1.549 2.149 0.00 0.00 +0.112 C BRANCH 22 23 ATOM 23 C LIG 1 4.115 1.770 3.526 0.00 0.00 +0.174 C BRANCH 23 24 ATOM 24 O LIG 1 4.871 2.987 3.522 0.00 0.00 -0.382 OA ATOM 25 C LIG 1 5.574 3.156 4.748 0.00 0.00 +0.194 C ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 BRANCH 21 26 ATOM 26 C LIG 1 4.929 -0.138 1.159 0.00 0.00 +0.112 C BRANCH 26 27 ATOM 27 C LIG 1 5.993 -0.518 0.120 0.00 0.00 +0.174 C BRANCH 27 29 ATOM 28 C LIG 1 7.456 -2.251 -0.530 0.00 0.00 +0.194 C ATOM 29 O LIG 1 6.468 -1.836 0.404 0.00 0.00 -0.382 OA ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 21 26 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 10 17 ENDBRANCH 1 11 BRANCH 8 30 ATOM 30 N LIG 1 -3.863 1.064 0.652 0.00 0.00 -0.324 N ATOM 31 H LIG 1 -4.167 0.564 -0.171 0.00 0.00 +0.148 HD BRANCH 30 32 ATOM 32 C LIG 1 -4.984 1.573 1.434 0.00 0.00 +0.072 C ATOM 33 C LIG 1 -5.924 0.433 1.841 0.00 0.00 +0.028 C BRANCH 32 34 ATOM 34 C LIG 1 -5.715 2.563 0.561 0.00 0.00 +0.009 C ATOM 35 C LIG 1 -6.351 3.793 1.161 0.00 0.00 +0.005 C ATOM 36 C LIG 1 -5.130 3.930 0.302 0.00 0.00 +0.005 C ENDBRANCH 32 34 ENDBRANCH 30 32 ENDBRANCH 8 30 BRANCH 6 37 ATOM 37 C LIG 1 -1.646 0.021 4.746 0.00 0.00 +0.375 C ATOM 38 O LIG 1 -0.849 -0.483 5.517 0.00 0.00 -0.242 OA BRANCH 37 39 ATOM 39 O LIG 1 -2.662 0.835 5.152 0.00 0.00 -0.475 OA ATOM 40 H LIG 1 -3.184 1.113 4.362 0.00 0.00 +0.296 HD ENDBRANCH 37 39 ENDBRANCH 6 37 BRANCH 2 41 ATOM 41 C LIG 1 -2.181 -0.007 -1.866 0.00 0.00 +0.159 C BRANCH 41 42 ATOM 42 C LIG 1 -3.442 -0.781 -2.190 0.00 0.00 -0.028 A ATOM 43 C LIG 1 -4.571 -0.083 -2.662 0.00 0.00 +0.007 A ATOM 44 C LIG 1 -5.738 -0.765 -3.018 0.00 0.00 +0.020 A ATOM 45 C LIG 1 -5.780 -2.153 -2.933 0.00 0.00 +0.041 A ATOM 46 CL LIG 1 -7.208 -2.996 -3.388 0.00 0.00 -0.084 Cl ATOM 47 C LIG 1 -4.667 -2.863 -2.484 0.00 0.00 +0.020 A ATOM 48 C LIG 1 -3.501 -2.182 -2.120 0.00 0.00 +0.007 A ENDBRANCH 41 42 ENDBRANCH 2 41 TORSDOF 19