REMARK Name = BDB045066 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.766 1.214 -0.699 0.00 0.00 +0.146 A ATOM 2 C LIG 1 -2.432 -0.035 -0.227 0.00 0.00 +0.067 A ATOM 3 N LIG 1 -2.745 -0.626 0.945 0.00 0.00 -0.315 N ATOM 4 H LIG 1 -3.350 -0.155 1.615 0.00 0.00 +0.152 HD ATOM 5 C LIG 1 -2.420 -1.953 1.214 0.00 0.00 +0.016 C ATOM 6 C LIG 1 -2.945 -2.519 2.511 0.00 0.00 +0.051 C ATOM 7 C LIG 1 -2.158 -3.742 2.968 0.00 0.00 +0.014 C ATOM 8 C LIG 1 -2.031 -4.754 1.843 0.00 0.00 +0.080 C ATOM 9 C LIG 1 -1.424 -4.128 0.608 0.00 0.00 +0.162 C ATOM 10 O LIG 1 -0.795 -4.809 -0.202 0.00 0.00 -0.292 OA ATOM 11 C LIG 1 -1.667 -2.680 0.350 0.00 0.00 +0.024 C ATOM 12 C LIG 1 -1.084 -2.101 -0.945 0.00 0.00 +0.095 C ATOM 13 C LIG 1 -1.648 -0.714 -1.192 0.00 0.00 +0.004 A ATOM 14 C LIG 1 -1.533 0.138 -2.270 0.00 0.00 +0.089 A ATOM 15 N LIG 1 -2.204 1.295 -1.963 0.00 0.00 -0.354 N ATOM 16 H LIG 1 -2.280 2.110 -2.562 0.00 0.00 +0.166 HD ENDROOT BRANCH 12 17 ATOM 17 C LIG 1 0.427 -2.022 -0.951 0.00 0.00 +0.022 A ATOM 18 S LIG 1 1.352 -2.606 -2.275 0.00 0.00 -0.065 S ATOM 19 C LIG 1 2.783 -2.063 -1.506 0.00 0.00 +0.142 A ATOM 20 N LIG 1 2.627 -1.522 -0.313 0.00 0.00 -0.240 NA ATOM 21 C LIG 1 1.280 -1.490 -0.003 0.00 0.00 +0.124 A BRANCH 19 22 ATOM 22 S LIG 1 4.363 -2.214 -2.254 0.00 0.00 -0.025 S BRANCH 22 23 ATOM 23 C LIG 1 4.882 -0.571 -2.101 0.00 0.00 +0.174 A ATOM 24 N LIG 1 4.717 0.139 -0.941 0.00 0.00 -0.333 N ATOM 25 H LIG 1 4.224 -0.207 -0.125 0.00 0.00 +0.168 HD ATOM 26 C LIG 1 5.196 1.404 -1.148 0.00 0.00 +0.067 A ATOM 27 C LIG 1 5.691 1.369 -2.450 0.00 0.00 +0.090 A ATOM 28 C LIG 1 6.268 2.526 -2.993 0.00 0.00 +0.030 A ATOM 29 C LIG 1 6.315 3.684 -2.207 0.00 0.00 +0.002 A ATOM 30 C LIG 1 5.798 3.689 -0.909 0.00 0.00 +0.002 A ATOM 31 C LIG 1 5.228 2.542 -0.343 0.00 0.00 +0.028 A ATOM 32 N LIG 1 5.507 0.130 -3.018 0.00 0.00 -0.222 NA ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 12 17 BRANCH 1 33 ATOM 33 C LIG 1 -3.514 2.305 -0.134 0.00 0.00 +0.357 C ATOM 34 O LIG 1 -3.704 3.374 -0.700 0.00 0.00 -0.243 OA BRANCH 33 35 ATOM 35 O LIG 1 -3.962 1.986 1.115 0.00 0.00 -0.460 OA BRANCH 35 37 ATOM 36 C LIG 1 -3.722 3.898 2.572 0.00 0.00 +0.048 C ATOM 37 C LIG 1 -4.687 3.021 1.795 0.00 0.00 +0.229 C ENDBRANCH 35 37 ENDBRANCH 33 35 ENDBRANCH 1 33 TORSDOF 6