REMARK Name = BDB040405 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.556 -2.351 -1.875 0.00 0.00 +0.223 C ATOM 2 N LIG 1 -0.544 -1.692 -1.205 0.00 0.00 -0.310 N ATOM 3 H LIG 1 -0.807 -1.026 -0.489 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -1.365 -2.915 -2.950 0.00 0.00 -0.275 OA ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 -3.956 -3.133 -1.990 0.00 0.00 +0.025 C ATOM 6 C LIG 1 -2.936 -2.319 -1.165 0.00 0.00 +0.066 C ATOM 7 C LIG 1 -2.765 -3.038 0.192 0.00 0.00 +0.025 C BRANCH 6 8 ATOM 8 C LIG 1 -3.449 -0.870 -1.054 0.00 0.00 -0.030 A ATOM 9 C LIG 1 -3.925 -0.322 0.150 0.00 0.00 +0.045 A ATOM 10 C LIG 1 -4.386 0.995 0.204 0.00 0.00 +0.150 A ATOM 11 F LIG 1 -4.834 1.463 1.377 0.00 0.00 -0.203 F ATOM 12 C LIG 1 -4.388 1.786 -0.933 0.00 0.00 +0.140 A ATOM 13 C LIG 1 -3.928 1.271 -2.144 0.00 0.00 +0.032 A ATOM 14 C LIG 1 -3.466 -0.048 -2.201 0.00 0.00 +0.007 A BRANCH 12 15 ATOM 15 S LIG 1 -4.955 3.441 -0.824 0.00 0.00 +0.059 S ATOM 16 O LIG 1 -4.991 4.009 -2.153 0.00 0.00 -0.153 OA ATOM 17 O LIG 1 -4.285 4.103 0.270 0.00 0.00 -0.153 OA BRANCH 15 18 ATOM 18 N LIG 1 -6.565 3.268 -0.383 0.00 0.00 -0.203 NA ATOM 19 H LIG 1 -6.710 3.652 0.551 0.00 0.00 +0.144 HD ATOM 20 H LIG 1 -7.167 3.675 -1.099 0.00 0.00 +0.144 HD ENDBRANCH 15 18 ENDBRANCH 12 15 ENDBRANCH 6 8 ENDBRANCH 1 6 BRANCH 2 21 ATOM 21 C LIG 1 0.755 -1.539 -1.816 0.00 0.00 +0.139 C BRANCH 21 22 ATOM 22 C LIG 1 1.757 -1.054 -0.806 0.00 0.00 -0.028 A ATOM 23 C LIG 1 2.062 0.302 -0.687 0.00 0.00 +0.025 A ATOM 24 C LIG 1 2.974 0.763 0.279 0.00 0.00 +0.047 A ATOM 25 CL LIG 1 3.266 2.466 0.240 0.00 0.00 -0.083 Cl ATOM 26 C LIG 1 3.602 -0.123 1.179 0.00 0.00 +0.001 A ATOM 27 C LIG 1 3.288 -1.497 1.030 0.00 0.00 +0.047 A ATOM 28 CL LIG 1 4.013 -2.732 2.010 0.00 0.00 -0.083 Cl ATOM 29 C LIG 1 2.378 -1.949 0.064 0.00 0.00 +0.025 A BRANCH 26 30 ATOM 30 C LIG 1 4.593 0.300 2.266 0.00 0.00 +0.108 C ATOM 31 C LIG 1 4.284 1.605 2.985 0.00 0.00 +0.227 C ATOM 32 O LIG 1 3.232 1.789 3.594 0.00 0.00 -0.275 OA ATOM 33 N LIG 1 5.235 2.595 2.920 0.00 0.00 -0.256 N ATOM 34 H LIG 1 5.001 3.454 3.400 0.00 0.00 +0.157 HD ATOM 35 C LIG 1 6.277 2.693 2.033 0.00 0.00 +0.219 C ATOM 36 O LIG 1 6.911 3.738 1.914 0.00 0.00 -0.275 OA ATOM 37 C LIG 1 6.543 1.488 1.164 0.00 0.00 +0.097 C ATOM 38 C LIG 1 6.061 0.213 1.829 0.00 0.00 +0.027 C ENDBRANCH 26 30 ENDBRANCH 21 22 ENDBRANCH 2 21 TORSDOF 7