REMARK Name = BDB020892 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.000 1.252 -0.633 0.00 0.00 +0.112 C ATOM 2 C LIG 1 1.613 0.315 0.430 0.00 0.00 +0.089 C ATOM 3 C LIG 1 0.790 -0.966 0.642 0.00 0.00 +0.042 C ATOM 4 C LIG 1 -0.704 -0.724 0.493 0.00 0.00 +0.109 C ATOM 5 N LIG 1 -1.046 -0.116 -0.791 0.00 0.00 -0.299 N ATOM 6 C LIG 1 -2.328 -0.100 -1.332 0.00 0.00 +0.233 C ATOM 7 O LIG 1 -2.542 0.310 -2.477 0.00 0.00 -0.274 OA ATOM 8 C LIG 1 0.050 0.490 -1.559 0.00 0.00 +0.122 C ENDROOT BRANCH 2 9 ATOM 9 N LIG 1 3.004 -0.039 0.149 0.00 0.00 -0.296 N ATOM 10 H LIG 1 3.172 -0.547 -0.709 0.00 0.00 +0.151 HD ATOM 11 C LIG 1 3.875 -0.367 1.157 0.00 0.00 +0.302 C ATOM 12 N LIG 1 5.159 -0.683 0.727 0.00 0.00 -0.286 N ATOM 13 C LIG 1 5.740 -0.092 -0.491 0.00 0.00 +0.110 C ATOM 14 C LIG 1 6.913 -0.911 -1.036 0.00 0.00 +0.026 C ATOM 15 C LIG 1 7.925 -1.181 0.055 0.00 0.00 -0.026 C ATOM 16 C LIG 1 9.079 -0.221 0.236 0.00 0.00 +0.007 C ATOM 17 C LIG 1 9.326 -1.585 -0.343 0.00 0.00 +0.007 C ATOM 18 C LIG 1 7.306 -1.823 1.276 0.00 0.00 +0.026 C ATOM 19 C LIG 1 6.128 -0.990 1.785 0.00 0.00 +0.110 C ATOM 20 O LIG 1 3.530 -0.370 2.334 0.00 0.00 -0.253 OA ENDBRANCH 2 9 BRANCH 1 22 ATOM 21 O LIG 1 2.172 1.908 -2.647 0.00 0.00 -0.275 OA ATOM 22 C LIG 1 2.032 2.031 -1.434 0.00 0.00 +0.220 C ATOM 23 N LIG 1 2.794 2.899 -0.682 0.00 0.00 -0.310 N ATOM 24 H LIG 1 2.898 2.689 0.304 0.00 0.00 +0.149 HD BRANCH 23 25 ATOM 25 C LIG 1 3.877 3.625 -1.304 0.00 0.00 +0.146 C BRANCH 25 26 ATOM 26 C LIG 1 4.490 4.522 -0.280 0.00 0.00 +0.007 A ATOM 27 S LIG 1 6.012 4.137 0.406 0.00 0.00 -0.100 S ATOM 28 C LIG 1 5.992 5.533 1.394 0.00 0.00 +0.045 A ATOM 29 C LIG 1 4.847 6.275 1.216 0.00 0.00 +0.008 A ATOM 30 C LIG 1 3.981 5.695 0.246 0.00 0.00 +0.013 A ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 1 22 BRANCH 6 31 ATOM 31 C LIG 1 -3.520 -0.548 -0.436 0.00 0.00 +0.141 C BRANCH 31 32 ATOM 32 N LIG 1 -4.564 -1.179 -1.280 0.00 0.00 -0.303 NA ATOM 33 H LIG 1 -4.696 -0.543 -2.075 0.00 0.00 +0.123 HD BRANCH 32 34 ATOM 34 C LIG 1 -4.161 -2.496 -1.815 0.00 0.00 +0.054 C ATOM 35 C LIG 1 -4.258 -3.601 -0.754 0.00 0.00 +0.019 C ATOM 36 C LIG 1 -5.681 -3.816 -0.230 0.00 0.00 +0.002 C ATOM 37 C LIG 1 -6.767 -3.500 -1.258 0.00 0.00 +0.000 C ATOM 38 C LIG 1 -6.281 -3.712 -2.683 0.00 0.00 +0.002 C ATOM 39 C LIG 1 -5.050 -2.866 -3.025 0.00 0.00 +0.019 C ENDBRANCH 32 34 ENDBRANCH 31 32 BRANCH 31 40 ATOM 40 C LIG 1 -4.048 0.721 0.269 0.00 0.00 +0.031 C BRANCH 40 41 ATOM 41 C LIG 1 -5.120 0.476 1.351 0.00 0.00 -0.007 C ATOM 42 C LIG 1 -5.235 1.696 2.279 0.00 0.00 +0.019 C ATOM 43 C LIG 1 -6.255 1.457 3.398 0.00 0.00 +0.081 C ATOM 44 N LIG 1 -7.406 0.636 3.015 0.00 0.00 -0.316 NA ATOM 45 H LIG 1 -7.209 -0.339 3.243 0.00 0.00 +0.122 HD ATOM 46 C LIG 1 -7.668 0.725 1.581 0.00 0.00 +0.081 C ATOM 47 C LIG 1 -6.508 0.146 0.765 0.00 0.00 +0.019 C ENDBRANCH 40 41 ENDBRANCH 31 40 ENDBRANCH 6 31 TORSDOF 9