REMARK Name = BDB009854 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.558 -0.111 -0.305 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -0.732 0.584 -0.071 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -1.633 -0.145 0.976 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -1.603 -1.684 0.926 0.00 0.00 +0.027 C ATOM 5 C LIG 1 -0.617 -2.324 -0.060 0.00 0.00 +0.058 C ATOM 6 C LIG 1 0.675 -1.484 -0.092 0.00 0.00 +0.223 C ATOM 7 O LIG 1 1.785 -2.021 -0.038 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -0.578 2.039 0.385 0.00 0.00 -0.026 A ATOM 9 C LIG 1 -1.271 3.058 -0.292 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -1.205 4.382 0.149 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -0.451 4.700 1.275 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -0.370 6.329 1.819 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 0.231 3.704 1.969 0.00 0.00 +0.020 A ATOM 14 C LIG 1 0.161 2.379 1.532 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 -3.074 0.367 0.956 0.00 0.00 -0.041 A ATOM 16 C LIG 1 -3.901 0.188 -0.165 0.00 0.00 +0.024 A ATOM 17 C LIG 1 -5.206 0.683 -0.166 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 -6.198 0.461 -1.555 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -5.708 1.359 0.942 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -4.899 1.541 2.062 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -3.592 1.049 2.069 0.00 0.00 +0.004 A ENDBRANCH 3 15 BRANCH 5 22 ATOM 22 C LIG 1 -1.139 -2.366 -1.529 0.00 0.00 +0.013 C ATOM 23 C LIG 1 -2.336 -3.260 -1.821 0.00 0.00 +0.005 C ENDBRANCH 5 22 BRANCH 1 24 ATOM 24 C LIG 1 1.732 0.533 -0.998 0.00 0.00 +0.097 C BRANCH 24 26 ATOM 25 C LIG 1 1.772 2.935 -2.077 0.00 0.00 +0.006 C ATOM 26 C LIG 1 1.364 1.472 -2.180 0.00 0.00 +0.021 C ENDBRANCH 24 26 BRANCH 24 27 ATOM 27 C LIG 1 2.771 1.034 0.008 0.00 0.00 +0.188 C BRANCH 27 28 ATOM 28 S LIG 1 4.450 0.816 -0.546 0.00 0.00 -0.026 S ATOM 29 O LIG 1 4.523 1.062 -1.972 0.00 0.00 -0.174 OA ATOM 30 O LIG 1 5.308 1.537 0.376 0.00 0.00 -0.174 OA BRANCH 28 31 ATOM 31 C LIG 1 4.778 -0.960 -0.339 0.00 0.00 +0.131 C ATOM 32 C LIG 1 5.202 -1.374 1.044 0.00 0.00 +0.028 C ATOM 33 C LIG 1 6.220 -1.293 -0.063 0.00 0.00 +0.028 C ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 1 24 BRANCH 5 34 ATOM 34 C LIG 1 -0.184 -3.749 0.415 0.00 0.00 +0.136 C BRANCH 34 35 ATOM 35 C LIG 1 -1.257 -4.732 0.832 0.00 0.00 +0.306 C ATOM 36 O LIG 1 -2.429 -4.472 1.039 0.00 0.00 -0.251 OA BRANCH 35 37 ATOM 37 O LIG 1 -0.764 -5.983 0.993 0.00 0.00 -0.481 OA ATOM 38 H LIG 1 0.194 -6.062 0.820 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 11