REMARK Name = BDB053656 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.668 0.629 3.027 0.00 0.00 +0.016 A ATOM 2 C LIG 1 2.892 -0.506 3.273 0.00 0.00 +0.017 A ATOM 3 C LIG 1 1.622 -0.630 2.700 0.00 0.00 +0.024 A ATOM 4 C LIG 1 1.111 0.375 1.870 0.00 0.00 +0.033 A ATOM 5 C LIG 1 1.875 1.522 1.653 0.00 0.00 +0.024 A ATOM 6 C LIG 1 3.143 1.651 2.234 0.00 0.00 +0.017 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -0.169 0.165 1.317 0.00 0.00 -0.284 N ATOM 8 H LIG 1 -0.644 -0.678 1.616 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 -0.789 0.918 0.326 0.00 0.00 +0.231 C ATOM 10 O LIG 1 -0.279 1.852 -0.287 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -2.228 0.427 0.065 0.00 0.00 +0.181 C BRANCH 11 12 ATOM 12 N LIG 1 -2.902 1.191 -1.006 0.00 0.00 -0.286 NA ATOM 13 C LIG 1 -3.603 2.430 -0.565 0.00 0.00 +0.085 C ATOM 14 C LIG 1 -4.921 1.933 0.030 0.00 0.00 +0.054 C ATOM 15 C LIG 1 -5.267 0.682 -0.778 0.00 0.00 +0.134 C ATOM 16 C LIG 1 -4.002 0.407 -1.605 0.00 0.00 +0.117 C BRANCH 13 17 ATOM 17 C LIG 1 -2.885 3.416 0.371 0.00 0.00 +0.174 C BRANCH 17 18 ATOM 18 O LIG 1 -1.792 4.043 -0.287 0.00 0.00 -0.393 OA ATOM 19 H LIG 1 -1.184 3.319 -0.562 0.00 0.00 +0.209 HD ENDBRANCH 17 18 ENDBRANCH 13 17 BRANCH 15 20 ATOM 20 O LIG 1 -6.378 0.988 -1.615 0.00 0.00 -0.370 OA BRANCH 20 21 ATOM 21 C LIG 1 -7.298 -0.067 -1.930 0.00 0.00 +0.062 C ATOM 22 C LIG 1 -8.232 0.523 -2.996 0.00 0.00 +0.041 C ATOM 23 C LIG 1 -6.607 -1.306 -2.511 0.00 0.00 +0.041 C ATOM 24 C LIG 1 -8.131 -0.432 -0.694 0.00 0.00 +0.041 C ENDBRANCH 20 21 ENDBRANCH 15 20 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 4 7 BRANCH 1 25 ATOM 25 S LIG 1 5.299 0.793 3.719 0.00 0.00 -0.048 S BRANCH 25 32 ATOM 26 C LIG 1 6.484 -1.671 0.917 0.00 0.00 +0.153 A ATOM 27 C LIG 1 7.426 -2.465 1.663 0.00 0.00 +0.105 A ATOM 28 N LIG 1 7.613 -2.171 2.980 0.00 0.00 -0.234 N ATOM 29 C LIG 1 8.535 -3.032 3.511 0.00 0.00 +0.113 A ATOM 30 C LIG 1 8.946 -3.892 2.516 0.00 0.00 +0.022 A ATOM 31 N LIG 1 6.984 -1.196 3.641 0.00 0.00 -0.139 NA ATOM 32 C LIG 1 6.156 -0.522 2.909 0.00 0.00 +0.214 A ATOM 33 C LIG 1 8.240 -3.533 1.339 0.00 0.00 +0.033 A ATOM 34 N LIG 1 5.890 -0.724 1.577 0.00 0.00 -0.203 NA BRANCH 26 35 ATOM 35 N LIG 1 6.264 -1.945 -0.415 0.00 0.00 -0.281 N ATOM 36 H LIG 1 6.780 -2.712 -0.822 0.00 0.00 +0.155 HD BRANCH 35 42 ATOM 37 C LIG 1 2.590 0.761 -2.427 0.00 0.00 +0.065 C ATOM 38 C LIG 1 3.683 -0.177 -2.088 0.00 0.00 +0.035 A ATOM 39 N LIG 1 4.157 -1.108 -2.964 0.00 0.00 -0.280 N ATOM 40 H LIG 1 3.850 -1.285 -3.914 0.00 0.00 +0.189 HD ATOM 41 N LIG 1 5.150 -1.861 -2.465 0.00 0.00 -0.158 NA ATOM 42 C LIG 1 5.330 -1.401 -1.220 0.00 0.00 +0.146 A ATOM 43 C LIG 1 4.437 -0.341 -0.947 0.00 0.00 +0.068 A ENDBRANCH 35 42 ENDBRANCH 26 35 ENDBRANCH 25 32 ENDBRANCH 1 25 TORSDOF 11