REMARK Name = BDB054561 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.931 -3.333 -1.512 0.00 0.00 +0.067 C ATOM 2 C LIG 1 0.362 -1.943 -1.507 0.00 0.00 +0.057 A ATOM 3 N LIG 1 -1.016 -1.871 -1.382 0.00 0.00 -0.232 NA ATOM 4 C LIG 1 -1.616 -0.704 -1.365 0.00 0.00 +0.167 A ATOM 5 C LIG 1 -0.798 0.496 -1.486 0.00 0.00 +0.179 A ATOM 6 N LIG 1 0.564 0.395 -1.611 0.00 0.00 -0.295 N ATOM 7 C LIG 1 1.042 1.685 -1.700 0.00 0.00 +0.076 A ATOM 8 C LIG 1 -0.087 2.483 -1.618 0.00 0.00 +0.140 A ATOM 9 N LIG 1 -1.233 1.739 -1.488 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 1.151 -0.856 -1.619 0.00 0.00 +0.116 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 2.492 2.211 -1.853 0.00 0.00 +0.038 A ATOM 12 C LIG 1 3.655 1.488 -1.957 0.00 0.00 +0.118 A ATOM 13 N LIG 1 4.667 2.406 -2.068 0.00 0.00 -0.263 N ATOM 14 N LIG 1 4.232 3.687 -2.024 0.00 0.00 -0.179 NA ATOM 15 C LIG 1 2.907 3.560 -1.911 0.00 0.00 +0.144 A BRANCH 13 16 ATOM 16 C LIG 1 6.093 2.128 -2.188 0.00 0.00 +0.217 C BRANCH 16 17 ATOM 17 C LIG 1 6.781 2.314 -0.881 0.00 0.00 +0.129 A ATOM 18 N LIG 1 6.558 3.409 -0.080 0.00 0.00 -0.346 N ATOM 19 H LIG 1 5.910 4.161 -0.293 0.00 0.00 +0.167 HD ATOM 20 C LIG 1 7.335 3.277 1.038 0.00 0.00 +0.112 A ATOM 21 C LIG 1 8.026 2.097 0.867 0.00 0.00 +0.089 A ATOM 22 N LIG 1 7.676 1.515 -0.334 0.00 0.00 -0.231 NA BRANCH 21 23 ATOM 23 C LIG 1 8.994 1.512 1.784 0.00 0.00 +0.002 A ATOM 24 C LIG 1 9.750 0.403 1.371 0.00 0.00 +0.010 A ATOM 25 C LIG 1 10.683 -0.189 2.226 0.00 0.00 +0.001 A ATOM 26 C LIG 1 10.874 0.322 3.507 0.00 0.00 +0.000 A ATOM 27 C LIG 1 10.130 1.420 3.934 0.00 0.00 +0.001 A ATOM 28 C LIG 1 9.195 2.012 3.078 0.00 0.00 +0.010 A ENDBRANCH 21 23 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 7 11 BRANCH 4 29 ATOM 29 N LIG 1 -2.987 -0.547 -1.241 0.00 0.00 -0.290 N ATOM 30 H LIG 1 -3.249 0.436 -1.264 0.00 0.00 +0.154 HD BRANCH 29 31 ATOM 31 C LIG 1 -3.982 -1.462 -1.102 0.00 0.00 +0.091 A ATOM 32 S LIG 1 -3.819 -3.171 -1.016 0.00 0.00 +0.027 S ATOM 33 N LIG 1 -5.429 -3.515 -0.867 0.00 0.00 -0.212 NA ATOM 34 C LIG 1 -6.120 -2.374 -0.851 0.00 0.00 +0.066 A ATOM 35 C LIG 1 -5.333 -1.182 -1.001 0.00 0.00 +0.057 A BRANCH 34 36 ATOM 36 C LIG 1 -7.623 -2.421 -0.729 0.00 0.00 +0.140 C BRANCH 36 37 ATOM 37 N LIG 1 -8.070 -2.440 0.678 0.00 0.00 -0.297 NA ATOM 38 C LIG 1 -7.729 -1.205 1.401 0.00 0.00 +0.085 C ATOM 39 C LIG 1 -8.588 -1.002 2.648 0.00 0.00 +0.015 C ATOM 40 C LIG 1 -10.066 -0.868 2.286 0.00 0.00 +0.002 C ATOM 41 C LIG 1 -10.419 -1.627 1.007 0.00 0.00 +0.015 C ATOM 42 C LIG 1 -9.486 -2.817 0.791 0.00 0.00 +0.085 C ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 29 31 ENDBRANCH 4 29 TORSDOF 8