REMARK Name = BDB016799 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.205 -0.557 0.800 0.00 0.00 -0.252 N ATOM 2 C LIG 1 0.158 -0.303 -0.254 0.00 0.00 +0.161 C ATOM 3 C LIG 1 -1.026 -0.887 0.412 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -0.757 -1.323 1.668 0.00 0.00 +0.150 A ATOM 5 N LIG 1 -1.856 -1.821 2.275 0.00 0.00 -0.220 NA ATOM 6 C LIG 1 -2.832 -1.688 1.377 0.00 0.00 +0.167 A ATOM 7 N LIG 1 -2.336 -1.171 0.170 0.00 0.00 -0.321 N ATOM 8 C LIG 1 0.636 -1.131 1.982 0.00 0.00 +0.272 C ATOM 9 O LIG 1 1.171 -1.438 3.034 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 17 ATOM 10 C LIG 1 4.924 0.714 -2.260 0.00 0.00 +0.049 C ATOM 11 C LIG 1 4.371 0.363 -0.915 0.00 0.00 +0.016 A ATOM 12 C LIG 1 5.340 0.344 0.223 0.00 0.00 +0.254 A ATOM 13 O LIG 1 6.516 0.639 0.033 0.00 0.00 -0.267 OA ATOM 14 N LIG 1 4.810 -0.033 1.452 0.00 0.00 -0.316 N ATOM 15 C LIG 1 5.683 -0.091 2.614 0.00 0.00 +0.152 C ATOM 16 C LIG 1 3.465 -0.325 1.629 0.00 0.00 +0.112 A ATOM 17 C LIG 1 2.566 -0.284 0.626 0.00 0.00 +0.054 A ATOM 18 C LIG 1 3.081 0.058 -0.693 0.00 0.00 +0.033 A ENDBRANCH 1 17 BRANCH 2 19 ATOM 19 C LIG 1 -0.014 1.179 -0.562 0.00 0.00 -0.021 A ATOM 20 C LIG 1 -0.250 2.121 0.458 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -0.409 3.477 0.158 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -0.331 3.908 -1.163 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -0.528 5.576 -1.533 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -0.096 2.995 -2.187 0.00 0.00 +0.020 A ATOM 25 C LIG 1 0.061 1.639 -1.889 0.00 0.00 +0.007 A ENDBRANCH 2 19 BRANCH 6 26 ATOM 26 C LIG 1 -4.210 -2.024 1.655 0.00 0.00 +0.143 A ATOM 27 S LIG 1 -4.649 -2.939 3.050 0.00 0.00 -0.073 S ATOM 28 C LIG 1 -6.298 -2.826 2.601 0.00 0.00 +0.067 A ATOM 29 C LIG 1 -6.410 -2.105 1.434 0.00 0.00 +0.119 A ATOM 30 N LIG 1 -5.222 -1.650 0.896 0.00 0.00 -0.244 NA ENDBRANCH 6 26 BRANCH 7 31 ATOM 31 C LIG 1 -3.077 -1.023 -1.079 0.00 0.00 +0.083 C ATOM 32 C LIG 1 -3.653 0.384 -1.230 0.00 0.00 +0.030 C ATOM 33 C LIG 1 -2.284 -1.440 -2.320 0.00 0.00 +0.030 C ENDBRANCH 7 31 TORSDOF 4