REMARK Name = BDB009702 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.214 -0.786 0.099 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -0.741 0.608 -0.028 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.071 0.861 0.744 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -3.050 -0.276 0.472 0.00 0.00 +0.027 C ATOM 5 C LIG 1 -2.485 -1.685 0.765 0.00 0.00 +0.058 C ATOM 6 C LIG 1 -3.485 -2.651 0.053 0.00 0.00 +0.022 C ATOM 7 C LIG 1 -1.112 -1.865 0.109 0.00 0.00 +0.223 C ATOM 8 O LIG 1 -0.793 -2.978 -0.313 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 0.269 1.688 0.370 0.00 0.00 -0.026 A ATOM 10 C LIG 1 0.494 2.778 -0.490 0.00 0.00 +0.007 A ATOM 11 C LIG 1 1.383 3.797 -0.140 0.00 0.00 +0.020 A ATOM 12 C LIG 1 2.059 3.735 1.076 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 3.158 4.991 1.503 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 1.849 2.669 1.945 0.00 0.00 +0.020 A ATOM 15 C LIG 1 0.955 1.652 1.595 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -2.723 2.212 0.429 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -3.223 2.528 -0.843 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -3.798 3.778 -1.086 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -4.412 4.145 -2.656 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -3.880 4.732 -0.075 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.386 4.433 1.192 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -2.815 3.183 1.442 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 5 23 ATOM 23 C LIG 1 -2.423 -2.000 2.300 0.00 0.00 +0.109 C ATOM 24 C LIG 1 -1.194 -1.544 3.092 0.00 0.00 +0.020 C BRANCH 23 25 ATOM 25 C LIG 1 -2.587 -3.479 2.597 0.00 0.00 +0.309 C ATOM 26 O LIG 1 -1.755 -4.359 2.456 0.00 0.00 -0.251 OA BRANCH 25 27 ATOM 27 O LIG 1 -3.818 -3.780 3.058 0.00 0.00 -0.480 OA ATOM 28 H LIG 1 -3.807 -4.757 3.161 0.00 0.00 +0.295 HD ENDBRANCH 25 27 ENDBRANCH 23 25 ENDBRANCH 5 23 BRANCH 1 29 ATOM 29 C LIG 1 1.168 -1.057 -0.435 0.00 0.00 +0.092 C BRANCH 29 31 ATOM 30 C LIG 1 1.926 -3.241 0.819 0.00 0.00 +0.006 C ATOM 31 C LIG 1 2.079 -1.745 0.612 0.00 0.00 +0.020 C ENDBRANCH 29 31 BRANCH 29 32 ATOM 32 C LIG 1 1.219 -1.685 -1.851 0.00 0.00 +0.131 C BRANCH 32 33 ATOM 33 N LIG 1 2.609 -1.689 -2.414 0.00 0.00 -0.182 NA ATOM 34 C LIG 1 2.972 -2.981 -3.044 0.00 0.00 +0.131 C BRANCH 33 35 ATOM 35 S LIG 1 3.080 -0.331 -3.339 0.00 0.00 +0.034 S ATOM 36 O LIG 1 1.930 0.135 -4.083 0.00 0.00 -0.158 OA ATOM 37 O LIG 1 4.318 -0.664 -4.017 0.00 0.00 -0.158 OA BRANCH 35 38 ATOM 38 C LIG 1 3.455 1.010 -2.174 0.00 0.00 +0.148 C ATOM 39 C LIG 1 4.812 1.648 -2.309 0.00 0.00 +0.029 C ATOM 40 C LIG 1 4.531 0.706 -1.169 0.00 0.00 +0.029 C ENDBRANCH 35 38 ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 1 29 TORSDOF 11