REMARK Name = BDB059895 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.712 -1.039 1.620 0.00 0.00 +0.247 C ATOM 2 N LIG 1 -3.796 -0.033 1.285 0.00 0.00 -0.296 N ATOM 3 C LIG 1 -2.457 -0.167 1.867 0.00 0.00 +0.130 C ATOM 4 C LIG 1 -1.380 0.624 1.096 0.00 0.00 +0.090 C ATOM 5 C LIG 1 -1.830 2.078 0.899 0.00 0.00 +0.025 C ATOM 6 C LIG 1 -3.204 2.131 0.238 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -4.235 1.342 1.037 0.00 0.00 +0.108 C ATOM 8 O LIG 1 -4.448 -1.975 2.370 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 12 ATOM 9 C LIG 1 -8.640 -0.988 -0.093 0.00 0.00 +0.034 A ATOM 10 C LIG 1 -8.466 -1.101 1.289 0.00 0.00 +0.024 A ATOM 11 C LIG 1 -7.182 -1.117 1.845 0.00 0.00 +0.015 A ATOM 12 C LIG 1 -6.064 -0.998 1.018 0.00 0.00 +0.037 A ATOM 13 C LIG 1 -6.223 -0.906 -0.366 0.00 0.00 +0.015 A ATOM 14 C LIG 1 -7.508 -0.895 -0.916 0.00 0.00 +0.024 A BRANCH 9 16 ATOM 15 C LIG 1 -11.137 -1.068 -0.138 0.00 0.00 +0.241 C ATOM 16 N LIG 1 -9.899 -0.964 -0.729 0.00 0.00 -0.282 N ATOM 17 H LIG 1 -9.882 -0.907 -1.738 0.00 0.00 +0.155 HD ATOM 18 O LIG 1 -11.388 -1.250 1.047 0.00 0.00 -0.271 OA BRANCH 15 20 ATOM 19 C LIG 1 -12.312 -0.251 -2.205 0.00 0.00 +0.013 C ATOM 20 C LIG 1 -12.276 -1.003 -1.097 0.00 0.00 +0.060 C ENDBRANCH 15 20 ENDBRANCH 9 16 ENDBRANCH 1 12 BRANCH 4 21 ATOM 21 N LIG 1 -0.117 0.585 1.827 0.00 0.00 -0.319 N ATOM 22 H LIG 1 -0.153 0.850 2.805 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 1.046 0.802 1.173 0.00 0.00 +0.160 A ATOM 24 S LIG 1 2.482 1.125 2.062 0.00 0.00 -0.046 S ATOM 25 C LIG 1 3.362 1.248 0.601 0.00 0.00 +0.070 A ATOM 26 C LIG 1 2.513 1.060 -0.475 0.00 0.00 +0.061 A ATOM 27 C LIG 1 2.863 1.102 -1.919 0.00 0.00 +0.067 C ATOM 28 N LIG 1 1.195 0.797 -0.130 0.00 0.00 -0.229 NA BRANCH 25 29 ATOM 29 S LIG 1 5.082 1.592 0.556 0.00 0.00 -0.107 S BRANCH 29 30 ATOM 30 C LIG 1 5.734 -0.024 1.089 0.00 0.00 +0.170 C BRANCH 30 31 ATOM 31 C LIG 1 7.216 -0.058 0.994 0.00 0.00 +0.206 A ATOM 32 O LIG 1 7.746 -0.331 -0.239 0.00 0.00 -0.443 OA ATOM 33 C LIG 1 9.102 -0.306 -0.041 0.00 0.00 +0.131 A ATOM 34 C LIG 1 9.312 -0.034 1.294 0.00 0.00 +0.156 A ATOM 35 N LIG 1 8.114 0.113 1.944 0.00 0.00 -0.221 NA BRANCH 33 36 ATOM 36 C LIG 1 9.976 -0.558 -1.235 0.00 0.00 +0.022 C ATOM 37 C LIG 1 11.465 -0.500 -0.848 0.00 0.00 +0.019 C ATOM 38 C LIG 1 9.706 0.510 -2.309 0.00 0.00 +0.019 C ATOM 39 C LIG 1 9.674 -1.952 -1.814 0.00 0.00 +0.019 C ENDBRANCH 33 36 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 25 29 ENDBRANCH 21 23 ENDBRANCH 4 21 TORSDOF 9