REMARK Name = BDB056359 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.188 -0.340 -0.287 0.00 0.00 +0.180 C ATOM 2 C LIG 1 -1.290 1.038 0.346 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -2.640 1.460 0.939 0.00 0.00 +0.031 C ATOM 4 N LIG 1 -0.703 2.011 -0.590 0.00 0.00 -0.263 N ATOM 5 C LIG 1 -1.305 2.533 -1.768 0.00 0.00 +0.241 C ATOM 6 O LIG 1 -0.673 3.225 -2.568 0.00 0.00 -0.273 OA ATOM 7 C LIG 1 0.712 2.198 -0.437 0.00 0.00 +0.059 A ATOM 8 C LIG 1 1.651 1.167 -0.151 0.00 0.00 +0.058 A ATOM 9 C LIG 1 3.005 1.597 -0.139 0.00 0.00 +0.026 A ATOM 10 C LIG 1 3.420 2.927 -0.301 0.00 0.00 +0.021 A ATOM 11 C LIG 1 2.482 3.917 -0.499 0.00 0.00 +0.054 A ATOM 12 N LIG 1 1.382 -0.263 0.100 0.00 0.00 -0.264 N ATOM 13 C LIG 1 1.145 3.549 -0.567 0.00 0.00 +0.044 A ATOM 14 C LIG 1 0.175 -0.969 0.030 0.00 0.00 +0.242 C ATOM 15 O LIG 1 0.152 -2.201 0.222 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 17 ATOM 16 C LIG 1 -3.410 -1.511 -0.360 0.00 0.00 +0.230 C ATOM 17 N LIG 1 -2.181 -1.307 0.226 0.00 0.00 -0.301 N ATOM 18 H LIG 1 -1.769 -2.114 0.694 0.00 0.00 +0.150 HD ATOM 19 O LIG 1 -3.850 -0.794 -1.256 0.00 0.00 -0.274 OA BRANCH 16 20 ATOM 20 C LIG 1 -4.183 -2.732 0.193 0.00 0.00 +0.137 C ATOM 21 C LIG 1 -3.947 -3.905 -0.757 0.00 0.00 +0.034 C BRANCH 20 23 ATOM 22 C LIG 1 -6.435 -3.403 0.880 0.00 0.00 +0.101 C ATOM 23 N LIG 1 -5.597 -2.344 0.344 0.00 0.00 -0.309 NA ATOM 24 H LIG 1 -5.951 -2.041 -0.566 0.00 0.00 +0.122 HD ENDBRANCH 20 23 ENDBRANCH 16 20 ENDBRANCH 1 17 BRANCH 11 25 ATOM 25 C LIG 1 2.878 5.287 -0.634 0.00 0.00 +0.099 C ATOM 26 N LIG 1 3.211 6.396 -0.720 0.00 0.00 -0.191 NA ENDBRANCH 11 25 BRANCH 5 27 ATOM 27 C LIG 1 -2.754 2.233 -2.009 0.00 0.00 +0.261 C BRANCH 27 28 ATOM 28 S LIG 1 -3.205 2.419 -3.713 0.00 0.00 -0.025 S ATOM 29 O LIG 1 -3.333 3.831 -4.022 0.00 0.00 -0.174 OA ATOM 30 O LIG 1 -2.396 1.526 -4.523 0.00 0.00 -0.174 OA ATOM 31 C LIG 1 -4.853 1.755 -3.730 0.00 0.00 +0.194 C ENDBRANCH 27 28 ENDBRANCH 5 27 BRANCH 12 32 ATOM 32 C LIG 1 2.550 -1.154 0.396 0.00 0.00 +0.149 C BRANCH 32 33 ATOM 33 C LIG 1 3.353 -0.912 1.685 0.00 0.00 -0.019 A ATOM 34 C LIG 1 4.794 -1.019 1.643 0.00 0.00 -0.013 A ATOM 35 C LIG 1 5.543 -0.713 2.809 0.00 0.00 -0.018 A ATOM 36 C LIG 1 6.947 -0.764 2.803 0.00 0.00 +0.008 A ATOM 37 C LIG 1 7.648 -1.136 1.661 0.00 0.00 +0.001 A ATOM 38 C LIG 1 6.949 -1.471 0.514 0.00 0.00 +0.001 A ATOM 39 C LIG 1 4.887 -0.362 3.988 0.00 0.00 +0.009 A ATOM 40 C LIG 1 3.500 -0.346 4.051 0.00 0.00 +0.004 A ATOM 41 C LIG 1 5.551 -1.417 0.508 0.00 0.00 +0.009 A ATOM 42 C LIG 1 2.719 -0.648 2.926 0.00 0.00 -0.045 A ATOM 43 C LIG 1 1.231 -0.670 3.129 0.00 0.00 +0.044 C ENDBRANCH 32 33 ENDBRANCH 12 32 TORSDOF 8