REMARK Name = BDB050883 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.128 0.081 0.374 0.00 0.00 +0.161 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -0.131 -0.659 1.602 0.00 0.00 -0.388 OA ATOM 3 H LIG 1 -1.033 -1.048 1.643 0.00 0.00 +0.210 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C LIG 1 -1.573 0.628 0.138 0.00 0.00 +0.085 C BRANCH 4 5 ATOM 5 N LIG 1 -2.561 -0.440 0.438 0.00 0.00 -0.311 NA ATOM 6 H LIG 1 -3.310 -0.077 1.031 0.00 0.00 +0.122 HD BRANCH 5 7 ATOM 7 C LIG 1 -3.174 -0.980 -0.780 0.00 0.00 +0.081 C BRANCH 7 8 ATOM 8 C LIG 1 -4.129 -2.134 -0.449 0.00 0.00 +0.015 C BRANCH 8 9 ATOM 9 C LIG 1 -3.406 -3.353 0.137 0.00 0.00 +0.004 C BRANCH 9 10 ATOM 10 C LIG 1 -4.308 -4.561 0.461 0.00 0.00 -0.017 C ATOM 11 C LIG 1 -5.346 -4.240 1.535 0.00 0.00 +0.007 C ATOM 12 C LIG 1 -4.985 -5.135 -0.784 0.00 0.00 +0.007 C ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 5 7 ENDBRANCH 4 5 BRANCH 4 13 ATOM 13 C LIG 1 -1.897 1.821 1.079 0.00 0.00 +0.025 C BRANCH 13 14 ATOM 14 C LIG 1 -1.007 3.077 0.939 0.00 0.00 -0.009 C ATOM 15 C LIG 1 -1.510 4.168 1.903 0.00 0.00 +0.003 C ATOM 16 C LIG 1 -0.690 5.451 1.794 0.00 0.00 +0.000 C ATOM 17 C LIG 1 -0.654 5.971 0.362 0.00 0.00 +0.000 C ATOM 18 C LIG 1 -0.149 4.905 -0.603 0.00 0.00 +0.000 C ATOM 19 C LIG 1 -0.958 3.613 -0.500 0.00 0.00 +0.003 C ENDBRANCH 13 14 ENDBRANCH 4 13 ENDBRANCH 1 4 BRANCH 1 20 ATOM 20 C LIG 1 0.402 -0.836 -0.750 0.00 0.00 +0.167 C BRANCH 20 21 ATOM 21 O LIG 1 -0.119 -2.165 -0.657 0.00 0.00 -0.388 OA ATOM 22 H LIG 1 0.036 -2.454 0.269 0.00 0.00 +0.210 HD ENDBRANCH 20 21 BRANCH 20 23 ATOM 23 C LIG 1 1.925 -0.909 -0.860 0.00 0.00 +0.218 C BRANCH 23 24 ATOM 24 S LIG 1 2.757 -1.323 0.664 0.00 0.00 +0.032 S ATOM 25 O LIG 1 2.926 -0.124 1.453 0.00 0.00 -0.158 OA ATOM 26 O LIG 1 2.196 -2.548 1.192 0.00 0.00 -0.158 OA BRANCH 24 27 ATOM 27 N LIG 1 4.285 -1.757 0.105 0.00 0.00 -0.194 NA ATOM 28 H LIG 1 4.337 -2.726 -0.212 0.00 0.00 +0.148 HD BRANCH 27 29 ATOM 29 C LIG 1 5.118 -0.761 -0.574 0.00 0.00 +0.105 C BRANCH 29 30 ATOM 30 C LIG 1 6.575 -1.215 -0.512 0.00 0.00 +0.017 C BRANCH 30 32 ATOM 31 C LIG 1 7.634 1.097 -0.723 0.00 0.00 +0.004 C ATOM 32 C LIG 1 7.526 -0.307 -1.296 0.00 0.00 -0.002 C ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 1 20 TORSDOF 17