REMARK Name = BDB025029 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.186 0.782 2.325 0.00 0.00 +0.407 C ATOM 2 N LIG 1 3.835 0.745 2.718 0.00 0.00 -0.234 N ATOM 3 C LIG 1 3.566 1.372 4.027 0.00 0.00 +0.082 C ATOM 4 C LIG 1 3.695 2.903 3.940 0.00 0.00 +0.028 C ATOM 5 C LIG 1 2.224 0.965 4.631 0.00 0.00 +0.027 C ATOM 6 C LIG 1 1.109 1.243 3.646 0.00 0.00 +0.041 C ATOM 7 C LIG 1 1.389 0.524 2.357 0.00 0.00 +0.002 A ATOM 8 C LIG 1 0.310 0.092 1.550 0.00 0.00 +0.094 A ATOM 9 N LIG 1 -1.035 0.259 1.761 0.00 0.00 -0.229 NA ATOM 10 C LIG 1 -1.641 -0.302 0.729 0.00 0.00 +0.146 A ATOM 11 N LIG 1 -0.720 -0.870 -0.134 0.00 0.00 -0.322 N ATOM 12 C LIG 1 0.539 -0.617 0.377 0.00 0.00 +0.070 A ATOM 13 C LIG 1 1.831 -0.943 -0.032 0.00 0.00 +0.030 A ATOM 14 C LIG 1 2.897 -0.497 0.766 0.00 0.00 +0.026 A ATOM 15 C LIG 1 2.719 0.272 1.928 0.00 0.00 +0.045 A ATOM 16 O LIG 1 6.106 1.012 3.108 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.039 -1.634 -1.340 0.00 0.00 +0.090 C ATOM 18 C LIG 1 -0.643 -3.117 -1.221 0.00 0.00 +0.039 C ATOM 19 C LIG 1 -1.053 -3.928 -2.459 0.00 0.00 +0.100 C ATOM 20 C LIG 1 -0.509 -3.268 -3.735 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -0.909 -1.796 -3.856 0.00 0.00 +0.003 C ATOM 22 C LIG 1 -0.500 -0.992 -2.624 0.00 0.00 +0.025 C BRANCH 19 23 ATOM 23 C LIG 1 -2.548 -4.177 -2.584 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -3.118 -4.629 -3.565 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -3.251 -3.885 -1.476 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -4.180 -4.099 -1.718 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 6.771 0.736 0.594 0.00 0.00 +0.282 C ATOM 28 O LIG 1 5.403 0.628 0.990 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 -3.140 -0.339 0.561 0.00 0.00 +0.228 C BRANCH 29 30 ATOM 30 C LIG 1 -3.638 0.625 -0.510 0.00 0.00 +0.078 A ATOM 31 N LIG 1 -4.045 0.080 -1.696 0.00 0.00 -0.253 NA ATOM 32 C LIG 1 -4.483 0.891 -2.693 0.00 0.00 +0.157 A ATOM 33 C LIG 1 -4.476 2.259 -2.485 0.00 0.00 +0.153 A ATOM 34 C LIG 1 -4.056 2.843 -1.298 0.00 0.00 +0.023 A ATOM 35 C LIG 1 -4.196 4.244 -1.486 0.00 0.00 +0.049 A ATOM 36 C LIG 1 -4.681 4.417 -2.764 0.00 0.00 +0.196 A ATOM 37 O LIG 1 -4.864 3.216 -3.374 0.00 0.00 -0.461 OA ATOM 38 C LIG 1 -3.622 2.005 -0.264 0.00 0.00 +0.038 A ENDBRANCH 29 30 BRANCH 29 39 ATOM 39 O LIG 1 -3.715 -0.000 1.836 0.00 0.00 -0.378 OA ATOM 40 H LIG 1 -2.952 0.122 2.437 0.00 0.00 +0.211 HD ENDBRANCH 29 39 ENDBRANCH 10 29 TORSDOF 7