REMARK Name = BDB036536 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.556 2.808 -3.934 0.00 0.00 -0.196 N ATOM 2 H LIG 1 1.542 3.820 -4.061 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 10 ATOM 3 C LIG 1 3.210 -0.932 -0.453 0.00 0.00 +0.078 A ATOM 4 C LIG 1 2.611 -1.235 -1.704 0.00 0.00 +0.142 A ATOM 5 C LIG 1 2.228 -0.219 -2.597 0.00 0.00 +0.062 A ATOM 6 C LIG 1 2.429 1.123 -2.227 0.00 0.00 +0.068 A ATOM 7 C LIG 1 3.031 1.379 -1.008 0.00 0.00 +0.171 A ATOM 8 O LIG 1 3.174 2.720 -0.845 0.00 0.00 -0.353 OA ATOM 9 N LIG 1 2.673 3.375 -1.954 0.00 0.00 -0.061 NA ATOM 10 C LIG 1 2.188 2.421 -2.755 0.00 0.00 +0.188 A ATOM 11 C LIG 1 3.427 0.405 -0.095 0.00 0.00 +0.076 A BRANCH 3 12 ATOM 12 N LIG 1 3.581 -2.019 0.383 0.00 0.00 -0.297 N ATOM 13 H LIG 1 3.170 -2.882 0.018 0.00 0.00 +0.154 HD BRANCH 12 18 ATOM 14 C LIG 1 6.109 -1.927 2.905 0.00 0.00 +0.064 A ATOM 15 N LIG 1 5.527 -3.111 3.125 0.00 0.00 -0.177 NA ATOM 16 N LIG 1 4.572 -3.175 2.182 0.00 0.00 -0.264 N ATOM 17 H LIG 1 3.986 -3.999 2.151 0.00 0.00 +0.190 HD ATOM 18 C LIG 1 4.500 -2.068 1.375 0.00 0.00 +0.119 A ATOM 19 C LIG 1 5.507 -1.243 1.820 0.00 0.00 +0.068 A BRANCH 14 21 ATOM 20 C LIG 1 6.800 -0.677 4.958 0.00 0.00 +0.010 C ATOM 21 C LIG 1 7.254 -1.477 3.747 0.00 0.00 +0.054 C ENDBRANCH 14 21 ENDBRANCH 12 18 ENDBRANCH 3 12 BRANCH 4 22 ATOM 22 O LIG 1 2.433 -2.583 -1.945 0.00 0.00 -0.493 OA ATOM 23 C LIG 1 1.984 -2.954 -3.244 0.00 0.00 +0.277 C ENDBRANCH 4 22 ENDBRANCH 1 10 BRANCH 1 24 ATOM 24 S LIG 1 0.084 2.164 -4.428 0.00 0.00 +0.077 S ATOM 25 O LIG 1 0.322 0.817 -4.906 0.00 0.00 -0.150 OA ATOM 26 O LIG 1 -0.548 3.139 -5.291 0.00 0.00 -0.150 OA BRANCH 24 27 ATOM 27 C LIG 1 -0.885 2.050 -2.938 0.00 0.00 +0.150 A ATOM 28 C LIG 1 -1.115 3.188 -2.152 0.00 0.00 +0.147 A ATOM 29 C LIG 1 -1.857 3.045 -0.975 0.00 0.00 +0.060 A ATOM 30 C LIG 1 -2.352 1.790 -0.586 0.00 0.00 +0.040 A ATOM 31 C LIG 1 -2.136 0.668 -1.393 0.00 0.00 +0.015 A ATOM 32 C LIG 1 -1.400 0.798 -2.570 0.00 0.00 +0.033 A BRANCH 30 33 ATOM 33 C LIG 1 -3.131 1.703 0.679 0.00 0.00 +0.244 C ATOM 34 N LIG 1 -3.030 0.517 1.372 0.00 0.00 -0.311 N ATOM 35 H LIG 1 -2.374 -0.191 1.073 0.00 0.00 +0.149 HD ATOM 36 O LIG 1 -3.789 2.666 1.053 0.00 0.00 -0.270 OA BRANCH 34 37 ATOM 37 C LIG 1 -3.748 0.276 2.608 0.00 0.00 +0.104 C BRANCH 37 38 ATOM 38 C LIG 1 -4.779 -0.841 2.450 0.00 0.00 +0.019 C BRANCH 38 39 ATOM 39 C LIG 1 -5.930 -0.443 1.520 0.00 0.00 +0.003 C BRANCH 39 40 ATOM 40 C LIG 1 -7.081 -1.455 1.475 0.00 0.00 +0.015 C BRANCH 40 41 ATOM 41 C LIG 1 -6.807 -2.718 0.654 0.00 0.00 +0.077 C BRANCH 41 42 ATOM 42 N LIG 1 -5.873 -3.628 1.304 0.00 0.00 -0.330 NA ATOM 43 H LIG 1 -5.805 -4.486 0.757 0.00 0.00 +0.118 HD ATOM 44 H LIG 1 -6.245 -3.903 2.213 0.00 0.00 +0.118 HD ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 34 37 ENDBRANCH 30 33 BRANCH 28 45 ATOM 45 O LIG 1 -0.577 4.369 -2.586 0.00 0.00 -0.493 OA ATOM 46 C LIG 1 -0.807 5.532 -1.798 0.00 0.00 +0.277 C ENDBRANCH 28 45 ENDBRANCH 24 27 ENDBRANCH 1 24 TORSDOF 15