REMARK Name = BDB045634 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.564 -2.992 -2.745 0.00 0.00 +0.041 A ATOM 2 S LIG 1 0.014 -2.252 -2.793 0.00 0.00 -0.052 S ATOM 3 C LIG 1 -0.665 -3.683 -3.416 0.00 0.00 +0.165 A ATOM 4 N LIG 1 0.181 -4.654 -3.659 0.00 0.00 -0.232 NA ATOM 5 C LIG 1 1.448 -4.271 -3.261 0.00 0.00 +0.129 A ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 5.069 -0.941 -1.333 0.00 0.00 +0.035 A ATOM 7 C LIG 1 3.839 -0.767 -0.690 0.00 0.00 +0.024 A ATOM 8 C LIG 1 2.692 -1.428 -1.145 0.00 0.00 +0.011 A ATOM 9 C LIG 1 2.747 -2.279 -2.257 0.00 0.00 -0.010 A ATOM 10 C LIG 1 3.984 -2.450 -2.893 0.00 0.00 +0.011 A ATOM 11 C LIG 1 5.132 -1.788 -2.438 0.00 0.00 +0.024 A BRANCH 6 15 ATOM 12 N LIG 1 8.348 0.543 -0.548 0.00 0.00 -0.251 N ATOM 13 H LIG 1 9.289 0.505 -0.913 0.00 0.00 +0.158 HD ATOM 14 C LIG 1 7.467 -0.239 -1.244 0.00 0.00 +0.309 C ATOM 15 N LIG 1 6.170 -0.240 -0.810 0.00 0.00 -0.269 N ATOM 16 H LIG 1 5.992 0.348 -0.001 0.00 0.00 +0.156 HD ATOM 17 O LIG 1 7.912 -0.875 -2.199 0.00 0.00 -0.252 OA BRANCH 12 22 ATOM 18 C LIG 1 8.868 3.693 3.271 0.00 0.00 +0.089 C ATOM 19 C LIG 1 8.463 2.752 2.213 0.00 0.00 +0.136 A ATOM 20 O LIG 1 7.155 2.389 2.194 0.00 0.00 -0.358 OA ATOM 21 N LIG 1 6.937 1.510 1.152 0.00 0.00 -0.063 NA ATOM 22 C LIG 1 8.120 1.347 0.547 0.00 0.00 +0.169 A ATOM 23 C LIG 1 9.119 2.117 1.188 0.00 0.00 +0.091 A ENDBRANCH 12 22 ENDBRANCH 6 15 ENDBRANCH 1 9 BRANCH 3 24 ATOM 24 N LIG 1 -1.987 -3.797 -3.761 0.00 0.00 -0.261 N ATOM 25 H LIG 1 -2.162 -4.549 -4.414 0.00 0.00 +0.157 HD ATOM 26 C LIG 1 -3.049 -2.959 -3.547 0.00 0.00 +0.250 C ATOM 27 O LIG 1 -4.028 -3.001 -4.293 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -3.119 -2.070 -2.369 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -3.509 -0.740 -2.547 0.00 0.00 +0.016 A ATOM 30 C LIG 1 -3.613 0.114 -1.444 0.00 0.00 +0.046 A ATOM 31 C LIG 1 -3.347 -0.363 -0.159 0.00 0.00 +0.121 A ATOM 32 C LIG 1 -2.986 -1.705 0.012 0.00 0.00 +0.046 A ATOM 33 C LIG 1 -2.882 -2.564 -1.084 0.00 0.00 +0.016 A BRANCH 31 34 ATOM 34 O LIG 1 -3.404 0.352 1.003 0.00 0.00 -0.491 OA BRANCH 34 35 ATOM 35 C LIG 1 -3.845 1.712 0.969 0.00 0.00 +0.244 C BRANCH 35 36 ATOM 36 C LIG 1 -5.383 1.831 0.975 0.00 0.00 +0.125 C BRANCH 36 37 ATOM 37 N LIG 1 -6.019 1.320 2.201 0.00 0.00 -0.295 NA ATOM 38 C LIG 1 -5.836 2.194 3.378 0.00 0.00 +0.112 C ATOM 39 C LIG 1 -7.094 2.997 3.753 0.00 0.00 +0.175 C ATOM 40 O LIG 1 -8.235 2.174 4.026 0.00 0.00 -0.377 OA ATOM 41 C LIG 1 -8.223 0.937 3.299 0.00 0.00 +0.175 C ATOM 42 C LIG 1 -7.452 1.035 1.975 0.00 0.00 +0.112 C ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 26 28 ENDBRANCH 3 24 TORSDOF 9