REMARK Name = BDB045202 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.942 -2.367 2.877 0.00 0.00 +0.037 C ATOM 2 C LIG 1 -3.659 -1.240 1.865 0.00 0.00 +0.065 C ATOM 3 N LIG 1 -2.636 -1.717 0.961 0.00 0.00 -0.307 N ATOM 4 H LIG 1 -2.740 -2.648 0.575 0.00 0.00 +0.150 HD ATOM 5 C LIG 1 -1.893 -0.888 0.189 0.00 0.00 +0.183 C ATOM 6 N LIG 1 -1.264 -1.441 -0.793 0.00 0.00 -0.272 NA ATOM 7 H LIG 1 -0.699 -0.776 -1.315 0.00 0.00 +0.189 HD ATOM 8 N LIG 1 -1.870 0.461 0.472 0.00 0.00 -0.240 N ATOM 9 C LIG 1 -2.526 0.964 1.596 0.00 0.00 +0.224 C ATOM 10 O LIG 1 -2.651 2.167 1.839 0.00 0.00 -0.275 OA ATOM 11 C LIG 1 -3.029 -0.052 2.594 0.00 0.00 +0.126 C ENDROOT BRANCH 2 12 ATOM 12 C LIG 1 -4.969 -0.888 1.138 0.00 0.00 -0.023 A ATOM 13 C LIG 1 -5.192 -1.223 -0.215 0.00 0.00 +0.014 A ATOM 14 C LIG 1 -6.406 -0.903 -0.877 0.00 0.00 -0.010 A ATOM 15 C LIG 1 -7.404 -0.256 -0.148 0.00 0.00 +0.019 A ATOM 16 S LIG 1 -8.800 0.040 -1.115 0.00 0.00 -0.097 S ATOM 17 C LIG 1 -8.088 -0.670 -2.494 0.00 0.00 +0.046 A ATOM 18 C LIG 1 -7.221 0.081 1.203 0.00 0.00 +0.016 A ATOM 19 C LIG 1 -6.818 -1.133 -2.235 0.00 0.00 +0.016 A ATOM 20 C LIG 1 -6.008 -0.242 1.825 0.00 0.00 +0.007 A ENDBRANCH 2 12 BRANCH 8 21 ATOM 21 C LIG 1 -1.277 1.442 -0.437 0.00 0.00 +0.151 C BRANCH 21 22 ATOM 22 C LIG 1 0.197 1.672 -0.171 0.00 0.00 -0.029 A ATOM 23 C LIG 1 1.173 1.203 -1.065 0.00 0.00 +0.018 A ATOM 24 C LIG 1 2.537 1.407 -0.811 0.00 0.00 +0.037 A ATOM 25 C LIG 1 2.933 2.117 0.330 0.00 0.00 +0.013 A ATOM 26 C LIG 1 1.970 2.598 1.218 0.00 0.00 +0.001 A ATOM 27 C LIG 1 0.615 2.374 0.972 0.00 0.00 +0.005 A BRANCH 24 28 ATOM 28 C LIG 1 3.523 0.877 -1.795 0.00 0.00 +0.244 C ATOM 29 N LIG 1 4.777 0.577 -1.309 0.00 0.00 -0.307 N ATOM 30 H LIG 1 4.914 0.503 -0.310 0.00 0.00 +0.149 HD ATOM 31 O LIG 1 3.194 0.694 -2.962 0.00 0.00 -0.270 OA BRANCH 29 32 ATOM 32 C LIG 1 5.748 -0.073 -2.161 0.00 0.00 +0.139 C BRANCH 32 33 ATOM 33 C LIG 1 7.077 -0.185 -1.465 0.00 0.00 -0.030 A ATOM 34 C LIG 1 8.026 0.841 -1.575 0.00 0.00 +0.005 A ATOM 35 C LIG 1 9.252 0.748 -0.914 0.00 0.00 +0.000 A ATOM 36 C LIG 1 9.538 -0.368 -0.132 0.00 0.00 +0.000 A ATOM 37 C LIG 1 8.597 -1.389 -0.002 0.00 0.00 +0.000 A ATOM 38 C LIG 1 7.370 -1.297 -0.662 0.00 0.00 +0.005 A ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 24 28 ENDBRANCH 21 22 ENDBRANCH 8 21 TORSDOF 6