REMARK Name = BDB064172 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.167 -1.504 -0.553 0.00 0.00 -0.342 N ATOM 2 H LIG 1 -1.751 -1.683 0.364 0.00 0.00 +0.146 HD ENDROOT BRANCH 1 8 ATOM 3 C LIG 1 -6.070 -0.849 2.389 0.00 0.00 +0.044 C ATOM 4 C LIG 1 -5.443 -0.712 1.029 0.00 0.00 -0.037 A ATOM 5 C LIG 1 -6.135 -0.151 -0.054 0.00 0.00 +0.040 A ATOM 6 C LIG 1 -5.515 -0.035 -1.304 0.00 0.00 +0.015 A ATOM 7 C LIG 1 -4.199 -0.473 -1.478 0.00 0.00 +0.023 A ATOM 8 C LIG 1 -3.468 -0.999 -0.409 0.00 0.00 +0.027 A ATOM 9 C LIG 1 -4.118 -1.139 0.829 0.00 0.00 +0.027 A BRANCH 5 10 ATOM 10 C LIG 1 -7.538 0.317 0.090 0.00 0.00 +0.250 C ATOM 11 N LIG 1 -8.403 -0.306 -0.777 0.00 0.00 -0.261 N ATOM 12 H LIG 1 -8.081 -1.040 -1.389 0.00 0.00 +0.157 HD ATOM 13 O LIG 1 -7.787 1.162 0.939 0.00 0.00 -0.270 OA BRANCH 11 14 ATOM 14 C LIG 1 -9.741 -0.033 -0.807 0.00 0.00 +0.165 A ATOM 15 S LIG 1 -10.615 -0.985 -1.919 0.00 0.00 -0.057 S ATOM 16 C LIG 1 -12.058 -0.177 -1.455 0.00 0.00 +0.011 A ATOM 17 C LIG 1 -13.360 -0.540 -2.074 0.00 0.00 +0.053 C ATOM 18 C LIG 1 -11.769 0.765 -0.479 0.00 0.00 +0.050 A ATOM 19 C LIG 1 -12.727 1.675 0.200 0.00 0.00 +0.066 C ATOM 20 N LIG 1 -10.433 0.836 -0.121 0.00 0.00 -0.230 NA ENDBRANCH 11 14 ENDBRANCH 5 10 ENDBRANCH 1 8 BRANCH 1 21 ATOM 21 C LIG 1 -1.204 -0.733 -1.356 0.00 0.00 +0.129 C BRANCH 21 22 ATOM 22 C LIG 1 -0.618 0.431 -0.538 0.00 0.00 +0.178 C BRANCH 22 23 ATOM 23 O LIG 1 0.002 -0.033 0.670 0.00 0.00 -0.376 OA BRANCH 23 24 ATOM 24 C LIG 1 1.347 -0.468 0.474 0.00 0.00 +0.188 C BRANCH 24 25 ATOM 25 C LIG 1 1.926 -0.931 1.807 0.00 0.00 +0.188 C BRANCH 25 26 ATOM 26 O LIG 1 3.275 -1.354 1.611 0.00 0.00 -0.375 OA BRANCH 26 27 ATOM 27 C LIG 1 3.861 -1.827 2.828 0.00 0.00 +0.188 C BRANCH 27 28 ATOM 28 C LIG 1 5.338 -2.160 2.598 0.00 0.00 +0.188 C BRANCH 28 29 ATOM 29 O LIG 1 6.171 -1.002 2.729 0.00 0.00 -0.375 OA BRANCH 29 30 ATOM 30 C LIG 1 6.259 -0.200 1.551 0.00 0.00 +0.188 C BRANCH 30 31 ATOM 31 C LIG 1 7.343 -0.718 0.602 0.00 0.00 +0.188 C BRANCH 31 32 ATOM 32 O LIG 1 7.451 0.091 -0.571 0.00 0.00 -0.375 OA BRANCH 32 33 ATOM 33 C LIG 1 8.283 1.239 -0.405 0.00 0.00 +0.188 C BRANCH 33 34 ATOM 34 C LIG 1 9.750 0.912 -0.682 0.00 0.00 +0.188 C BRANCH 34 35 ATOM 35 O LIG 1 10.533 2.091 -0.497 0.00 0.00 -0.376 OA BRANCH 35 36 ATOM 36 C LIG 1 11.934 1.877 -0.706 0.00 0.00 +0.174 C BRANCH 36 37 ATOM 37 C LIG 1 12.298 1.852 -2.198 0.00 0.00 +0.105 C BRANCH 37 38 ATOM 38 N LIG 1 11.812 3.043 -2.902 0.00 0.00 -0.328 NA ATOM 39 H LIG 1 10.817 3.140 -2.683 0.00 0.00 +0.118 HD ATOM 40 H LIG 1 12.239 3.872 -2.486 0.00 0.00 +0.118 HD ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 21