REMARK Name = BDB033157 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.866 0.747 -0.806 0.00 0.00 +0.167 A ATOM 2 C LIG 1 -3.881 1.347 -0.062 0.00 0.00 +0.186 A ATOM 3 C LIG 1 -4.498 2.435 -0.647 0.00 0.00 +0.162 A ATOM 4 N LIG 1 -4.225 2.885 -1.887 0.00 0.00 -0.240 NA ATOM 5 C LIG 1 -3.281 2.198 -2.541 0.00 0.00 +0.223 A ATOM 6 N LIG 1 -2.578 1.163 -2.060 0.00 0.00 -0.217 NA ENDROOT BRANCH 1 12 ATOM 7 N LIG 1 2.983 -0.398 -0.589 0.00 0.00 -0.300 NA ATOM 8 C LIG 1 2.047 0.100 -1.611 0.00 0.00 +0.085 C ATOM 9 C LIG 1 0.744 0.627 -1.015 0.00 0.00 +0.025 C ATOM 10 C LIG 1 0.010 -0.506 -0.277 0.00 0.00 +0.004 C ATOM 11 C LIG 1 -1.190 -1.121 -1.024 0.00 0.00 +0.115 C ATOM 12 N LIG 1 -2.080 -0.295 -0.242 0.00 0.00 -0.311 N ATOM 13 C LIG 1 -1.047 0.000 0.725 0.00 0.00 +0.115 C ATOM 14 C LIG 1 0.974 -1.570 0.271 0.00 0.00 +0.025 C ATOM 15 C LIG 1 2.316 -0.924 0.611 0.00 0.00 +0.085 C BRANCH 7 16 ATOM 16 C LIG 1 4.031 0.594 -0.272 0.00 0.00 +0.116 C BRANCH 16 20 ATOM 17 C LIG 1 8.096 -0.194 0.251 0.00 0.00 +0.102 C ATOM 18 C LIG 1 7.093 -1.298 0.629 0.00 0.00 +0.180 C ATOM 19 O LIG 1 5.813 -1.027 0.071 0.00 0.00 -0.374 OA ATOM 20 C LIG 1 5.160 0.102 0.676 0.00 0.00 +0.132 C ATOM 21 C LIG 1 6.154 1.242 0.976 0.00 0.00 +0.034 C ATOM 22 C LIG 1 7.392 1.161 0.089 0.00 0.00 +0.025 C BRANCH 17 23 ATOM 23 N LIG 1 9.132 -0.108 1.303 0.00 0.00 -0.189 NA ATOM 24 H LIG 1 8.859 0.282 2.206 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 S LIG 1 10.699 0.320 0.880 0.00 0.00 +0.029 S ATOM 26 O LIG 1 11.326 0.726 2.117 0.00 0.00 -0.158 OA ATOM 27 O LIG 1 10.632 1.198 -0.266 0.00 0.00 -0.158 OA BRANCH 25 29 ATOM 28 C LIG 1 12.837 -1.131 -0.007 0.00 0.00 +0.029 C ATOM 29 C LIG 1 11.379 -1.260 0.387 0.00 0.00 +0.181 C ENDBRANCH 25 29 ENDBRANCH 23 25 ENDBRANCH 17 23 ENDBRANCH 16 20 ENDBRANCH 7 16 ENDBRANCH 1 12 BRANCH 2 30 ATOM 30 O LIG 1 -4.290 1.013 1.203 0.00 0.00 -0.450 OA BRANCH 30 31 ATOM 31 C LIG 1 -4.541 -0.313 1.477 0.00 0.00 +0.141 A ATOM 32 C LIG 1 -5.388 -1.151 0.736 0.00 0.00 +0.082 A ATOM 33 C LIG 1 -5.515 -2.502 1.086 0.00 0.00 +0.055 A ATOM 34 C LIG 1 -4.866 -2.981 2.216 0.00 0.00 +0.124 A ATOM 35 F LIG 1 -5.008 -4.266 2.563 0.00 0.00 -0.205 F ATOM 36 C LIG 1 -4.088 -2.143 3.005 0.00 0.00 +0.042 A ATOM 37 C LIG 1 -3.931 -0.806 2.638 0.00 0.00 +0.050 A BRANCH 32 38 ATOM 38 C LIG 1 -6.155 -0.709 -0.446 0.00 0.00 +0.251 C ATOM 39 N LIG 1 -7.240 0.157 -0.284 0.00 0.00 -0.287 N ATOM 40 C LIG 1 -7.996 0.710 -1.433 0.00 0.00 +0.099 C ATOM 41 C LIG 1 -7.574 0.324 -2.850 0.00 0.00 +0.030 C ATOM 42 C LIG 1 -8.061 2.257 -1.327 0.00 0.00 +0.182 C ATOM 43 O LIG 1 -8.139 2.768 0.015 0.00 0.00 -0.376 OA ATOM 44 C LIG 1 -8.698 1.814 0.915 0.00 0.00 +0.182 C ATOM 45 C LIG 1 -7.778 0.576 1.036 0.00 0.00 +0.099 C ATOM 46 C LIG 1 -8.560 -0.548 1.720 0.00 0.00 +0.030 C ATOM 47 O LIG 1 -5.788 -1.189 -1.514 0.00 0.00 -0.270 OA ENDBRANCH 32 38 ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 9