REMARK Name = BDB044963 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.828 -0.526 -0.233 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -0.391 0.327 -0.255 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -1.376 -0.044 0.898 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -1.464 -1.550 1.194 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -0.727 -2.475 0.216 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -1.480 -2.664 -1.113 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.673 -1.919 -0.084 0.00 0.00 +0.223 C ATOM 8 O LIG 1 1.608 -2.704 -0.263 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.179 1.844 -0.298 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.385 2.535 -1.506 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.243 3.924 -1.575 0.00 0.00 +0.020 A ATOM 12 C LIG 1 0.098 4.643 -0.433 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 0.277 6.351 -0.520 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 0.296 3.985 0.776 0.00 0.00 +0.020 A ATOM 15 C LIG 1 0.153 2.596 0.845 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -2.771 0.560 0.730 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -3.282 1.406 1.730 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -4.547 1.978 1.597 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -5.149 3.016 2.830 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -5.327 1.714 0.475 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.837 0.872 -0.521 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.569 0.298 -0.395 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 2.131 -0.107 -0.833 0.00 0.00 +0.102 C BRANCH 23 24 ATOM 24 C LIG 1 1.950 0.029 -2.344 0.00 0.00 +0.011 C ATOM 25 C LIG 1 3.166 0.088 -3.243 0.00 0.00 +0.006 C ATOM 26 C LIG 1 2.259 1.278 -3.140 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 2.890 1.041 -0.179 0.00 0.00 +0.207 C BRANCH 27 28 ATOM 28 S LIG 1 3.298 0.794 1.538 0.00 0.00 +0.031 S ATOM 29 O LIG 1 3.968 1.997 1.989 0.00 0.00 -0.158 OA ATOM 30 O LIG 1 2.174 0.260 2.274 0.00 0.00 -0.158 OA BRANCH 28 32 ATOM 31 C LIG 1 4.203 -1.713 1.938 0.00 0.00 +0.127 C ATOM 32 N LIG 1 4.518 -0.360 1.470 0.00 0.00 -0.198 NA ATOM 33 H LIG 1 5.389 0.027 1.839 0.00 0.00 +0.147 HD ENDBRANCH 28 32 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 5 34 ATOM 34 C LIG 1 -0.534 -3.871 0.874 0.00 0.00 +0.136 C BRANCH 34 35 ATOM 35 C LIG 1 -1.809 -4.528 1.322 0.00 0.00 +0.306 C ATOM 36 O LIG 1 -2.357 -4.378 2.400 0.00 0.00 -0.251 OA BRANCH 35 37 ATOM 37 O LIG 1 -2.350 -5.324 0.382 0.00 0.00 -0.481 OA ATOM 38 H LIG 1 -3.155 -5.686 0.810 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 10