REMARK Name = BDB009996 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.136 -0.083 0.007 0.00 0.00 +0.148 A ATOM 2 N LIG 1 0.754 -0.185 -0.041 0.00 0.00 -0.315 N ATOM 3 C LIG 1 0.385 -1.298 0.682 0.00 0.00 +0.129 A ATOM 4 C LIG 1 1.591 -1.832 1.105 0.00 0.00 +0.184 A ATOM 5 N LIG 1 1.714 -2.963 1.817 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 0.518 -3.531 2.057 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -0.702 -3.082 1.702 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -0.810 -1.932 1.012 0.00 0.00 +0.149 A ATOM 9 N LIG 1 2.650 -1.068 0.720 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 3.111 1.006 -2.023 0.00 0.00 +0.131 A ATOM 11 C LIG 1 2.920 0.972 -0.635 0.00 0.00 +0.059 A ATOM 12 C LIG 1 3.506 1.972 0.153 0.00 0.00 +0.018 A ATOM 13 C LIG 1 4.227 3.021 -0.437 0.00 0.00 -0.050 A ATOM 14 C LIG 1 4.866 4.076 0.417 0.00 0.00 +0.044 C ATOM 15 C LIG 1 4.386 3.045 -1.829 0.00 0.00 +0.007 A ATOM 16 C LIG 1 3.824 2.045 -2.622 0.00 0.00 +0.046 A BRANCH 10 17 ATOM 17 O LIG 1 2.537 0.053 -2.826 0.00 0.00 -0.492 OA BRANCH 17 19 ATOM 18 C LIG 1 2.727 -2.174 -3.659 0.00 0.00 +0.048 C ATOM 19 C LIG 1 3.490 -0.981 -3.118 0.00 0.00 +0.226 C ENDBRANCH 17 19 ENDBRANCH 10 17 ENDBRANCH 1 11 BRANCH 6 20 ATOM 20 C LIG 1 0.587 -4.825 2.826 0.00 0.00 +0.375 C ATOM 21 O LIG 1 -0.365 -5.505 3.170 0.00 0.00 -0.242 OA BRANCH 20 22 ATOM 22 O LIG 1 1.879 -5.162 3.102 0.00 0.00 -0.475 OA ATOM 23 H LIG 1 2.490 -4.478 2.740 0.00 0.00 +0.296 HD ENDBRANCH 20 22 ENDBRANCH 6 20 BRANCH 8 24 ATOM 24 N LIG 1 -2.059 -1.424 0.667 0.00 0.00 -0.324 N ATOM 25 H LIG 1 -2.112 -0.431 0.871 0.00 0.00 +0.148 HD BRANCH 24 26 ATOM 26 C LIG 1 -3.251 -2.161 1.120 0.00 0.00 +0.072 C ATOM 27 C LIG 1 -3.526 -3.319 0.159 0.00 0.00 +0.028 C BRANCH 26 28 ATOM 28 C LIG 1 -4.430 -1.177 1.203 0.00 0.00 +0.009 C ATOM 29 C LIG 1 -5.881 -1.679 1.459 0.00 0.00 +0.005 C ATOM 30 C LIG 1 -6.360 -0.459 0.640 0.00 0.00 +0.001 C ATOM 31 C LIG 1 -4.993 -0.497 -0.078 0.00 0.00 +0.005 C ENDBRANCH 26 28 ENDBRANCH 24 26 ENDBRANCH 8 24 BRANCH 2 32 ATOM 32 C LIG 1 -0.126 0.709 -0.782 0.00 0.00 +0.159 C BRANCH 32 33 ATOM 33 C LIG 1 -0.250 2.068 -0.132 0.00 0.00 -0.028 A ATOM 34 C LIG 1 -0.007 3.223 -0.894 0.00 0.00 +0.007 A ATOM 35 C LIG 1 -0.119 4.492 -0.322 0.00 0.00 +0.020 A ATOM 36 C LIG 1 -0.483 4.618 1.015 0.00 0.00 +0.041 A ATOM 37 CL LIG 1 -0.620 6.180 1.723 0.00 0.00 -0.084 Cl ATOM 38 C LIG 1 -0.738 3.486 1.784 0.00 0.00 +0.020 A ATOM 39 C LIG 1 -0.626 2.215 1.213 0.00 0.00 +0.007 A ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 10