REMARK Name = BDB050989 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.088 -1.201 0.135 0.00 0.00 +0.108 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.089 -1.614 1.293 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.335 -1.576 0.142 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -1.802 -1.591 -0.758 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -1.612 -1.367 2.402 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.590 -1.874 1.078 0.00 0.00 +0.169 C BRANCH 6 7 ATOM 7 N LIG 1 -4.097 -2.553 2.270 0.00 0.00 -0.303 N ATOM 8 H LIG 1 -4.023 -2.043 3.142 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 -4.036 -3.925 2.354 0.00 0.00 +0.211 C ATOM 10 O LIG 1 -3.687 -4.647 1.426 0.00 0.00 -0.276 OA ATOM 11 C LIG 1 -4.420 -4.476 3.700 0.00 0.00 +0.109 C ENDBRANCH 6 7 BRANCH 6 12 ATOM 12 C LIG 1 -4.256 -0.510 0.845 0.00 0.00 +0.100 C BRANCH 12 14 ATOM 13 C LIG 1 -6.429 1.099 0.307 0.00 0.00 +0.084 C ATOM 14 S LIG 1 -6.036 -0.660 0.460 0.00 0.00 -0.162 S ENDBRANCH 12 14 ENDBRANCH 6 12 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 15 ATOM 15 C LIG 1 0.258 0.329 -0.091 0.00 0.00 +0.163 C BRANCH 15 16 ATOM 16 O LIG 1 -0.315 0.670 -1.366 0.00 0.00 -0.387 OA ATOM 17 H LIG 1 0.140 1.476 -1.672 0.00 0.00 +0.210 HD ENDBRANCH 15 16 BRANCH 15 18 ATOM 18 C LIG 1 -0.374 1.205 1.022 0.00 0.00 +0.145 C BRANCH 18 19 ATOM 19 O LIG 1 0.100 0.815 2.308 0.00 0.00 -0.389 OA ATOM 20 H LIG 1 -0.409 0.017 2.575 0.00 0.00 +0.210 HD ENDBRANCH 18 19 BRANCH 18 21 ATOM 21 C LIG 1 -0.048 2.696 0.819 0.00 0.00 +0.037 C BRANCH 21 22 ATOM 22 C LIG 1 -0.593 3.628 1.923 0.00 0.00 -0.015 C ATOM 23 C LIG 1 -0.139 5.066 1.655 0.00 0.00 +0.007 C ATOM 24 C LIG 1 -2.119 3.580 2.026 0.00 0.00 +0.007 C ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 15 18 ENDBRANCH 1 15 BRANCH 1 25 ATOM 25 C LIG 1 0.807 -2.038 -0.949 0.00 0.00 +0.060 C BRANCH 25 26 ATOM 26 C LIG 1 2.306 -1.863 -0.968 0.00 0.00 -0.045 A ATOM 27 C LIG 1 2.923 -1.142 -2.004 0.00 0.00 +0.012 A ATOM 28 C LIG 1 4.313 -0.939 -2.031 0.00 0.00 -0.018 A ATOM 29 C LIG 1 5.080 -1.486 -0.991 0.00 0.00 +0.008 A ATOM 30 C LIG 1 4.479 -2.212 0.040 0.00 0.00 +0.001 A ATOM 31 C LIG 1 3.099 -2.399 0.052 0.00 0.00 +0.004 A BRANCH 28 32 ATOM 32 C LIG 1 4.945 -0.169 -3.116 0.00 0.00 -0.018 A ATOM 33 C LIG 1 5.780 0.925 -2.836 0.00 0.00 +0.008 A ATOM 34 C LIG 1 6.377 1.659 -3.865 0.00 0.00 +0.001 A ATOM 35 C LIG 1 6.148 1.308 -5.194 0.00 0.00 +0.000 A ATOM 36 C LIG 1 5.325 0.226 -5.493 0.00 0.00 +0.001 A ATOM 37 C LIG 1 4.728 -0.505 -4.463 0.00 0.00 +0.008 A ENDBRANCH 28 32 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 14