REMARK Name = BDB050307 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 1.647 1.197 -3.172 0.00 0.00 -0.050 S ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 4.589 0.573 1.286 0.00 0.00 +0.055 A ATOM 3 C LIG 1 3.684 -0.485 1.338 0.00 0.00 +0.024 A ATOM 4 C LIG 1 2.740 -0.658 0.309 0.00 0.00 +0.002 A ATOM 5 C LIG 1 2.719 0.267 -0.764 0.00 0.00 +0.085 A ATOM 6 C LIG 1 1.757 0.070 -1.773 0.00 0.00 +0.045 A ATOM 7 C LIG 1 0.869 -1.017 -1.731 0.00 0.00 +0.018 A ATOM 8 C LIG 1 0.902 -1.912 -0.668 0.00 0.00 +0.002 A ATOM 9 N LIG 1 3.600 1.296 -0.799 0.00 0.00 -0.253 NA ATOM 10 C LIG 1 1.832 -1.731 0.349 0.00 0.00 +0.010 A ATOM 11 C LIG 1 4.495 1.437 0.209 0.00 0.00 +0.124 A BRANCH 2 13 ATOM 12 O LIG 1 6.138 1.944 2.399 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 5.623 0.834 2.319 0.00 0.00 +0.246 C ATOM 14 N LIG 1 5.979 -0.225 3.128 0.00 0.00 -0.304 N ATOM 15 H LIG 1 5.731 -1.165 2.848 0.00 0.00 +0.149 HD BRANCH 14 16 ATOM 16 C LIG 1 7.109 -0.120 4.029 0.00 0.00 +0.179 C BRANCH 16 17 ATOM 17 C LIG 1 8.316 -0.615 3.319 0.00 0.00 +0.122 A ATOM 18 O LIG 1 8.640 -1.929 3.494 0.00 0.00 -0.466 OA ATOM 19 C LIG 1 9.755 -2.165 2.752 0.00 0.00 +0.195 A ATOM 20 C LIG 1 10.144 -1.024 2.090 0.00 0.00 +0.041 A ATOM 21 C LIG 1 9.217 -0.019 2.458 0.00 0.00 +0.046 A ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 2 13 ENDBRANCH 1 6 BRANCH 1 22 ATOM 22 S LIG 1 0.223 2.535 -2.520 0.00 0.00 -0.050 S BRANCH 22 23 ATOM 23 C LIG 1 -1.288 1.822 -3.183 0.00 0.00 +0.045 A ATOM 24 C LIG 1 -2.164 1.074 -2.376 0.00 0.00 +0.085 A ATOM 25 C LIG 1 -3.340 0.569 -2.983 0.00 0.00 +0.002 A ATOM 26 C LIG 1 -4.231 -0.188 -2.209 0.00 0.00 +0.024 A ATOM 27 C LIG 1 -3.951 -0.426 -0.868 0.00 0.00 +0.055 A ATOM 28 C LIG 1 -2.772 0.070 -0.353 0.00 0.00 +0.124 A ATOM 29 C LIG 1 -3.613 0.813 -4.339 0.00 0.00 +0.010 A ATOM 30 C LIG 1 -2.733 1.559 -5.114 0.00 0.00 +0.002 A ATOM 31 N LIG 1 -1.903 0.822 -1.069 0.00 0.00 -0.253 NA ATOM 32 C LIG 1 -1.575 2.065 -4.538 0.00 0.00 +0.018 A BRANCH 27 33 ATOM 33 C LIG 1 -4.822 -1.246 -0.013 0.00 0.00 +0.246 C ATOM 34 N LIG 1 -6.167 -0.993 0.032 0.00 0.00 -0.304 N ATOM 35 H LIG 1 -6.682 -1.627 0.634 0.00 0.00 +0.149 HD ATOM 36 O LIG 1 -4.328 -2.151 0.652 0.00 0.00 -0.270 OA BRANCH 34 37 ATOM 37 C LIG 1 -6.848 0.218 -0.383 0.00 0.00 +0.179 C BRANCH 37 38 ATOM 38 C LIG 1 -8.136 0.313 0.345 0.00 0.00 +0.122 A ATOM 39 O LIG 1 -9.143 -0.502 -0.085 0.00 0.00 -0.466 OA ATOM 40 C LIG 1 -10.210 -0.274 0.725 0.00 0.00 +0.195 A ATOM 41 C LIG 1 -9.905 0.678 1.669 0.00 0.00 +0.041 A ATOM 42 C LIG 1 -8.563 1.060 1.423 0.00 0.00 +0.046 A ENDBRANCH 37 38 ENDBRANCH 34 37 ENDBRANCH 27 33 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 9