REMARK Name = BDB035067 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -0.313 -3.706 0.317 0.00 0.00 +0.081 S ATOM 2 O LIG 1 -0.659 -4.247 1.615 0.00 0.00 -0.150 OA ATOM 3 O LIG 1 -0.017 -4.598 -0.789 0.00 0.00 -0.150 OA ENDROOT BRANCH 1 5 ATOM 4 C LIG 1 1.323 -1.720 -0.639 0.00 0.00 +0.151 A ATOM 5 C LIG 1 1.049 -2.578 0.437 0.00 0.00 +0.191 A ATOM 6 C LIG 1 1.862 -2.529 1.573 0.00 0.00 +0.151 A ATOM 7 C LIG 1 2.925 -1.619 1.638 0.00 0.00 +0.064 A ATOM 8 C LIG 1 3.160 -0.733 0.587 0.00 0.00 +0.032 A ATOM 9 C LIG 1 2.356 -0.780 -0.551 0.00 0.00 +0.064 A BRANCH 4 11 ATOM 10 C LIG 1 1.279 -2.283 -2.878 0.00 0.00 +0.277 C ATOM 11 O LIG 1 0.551 -1.740 -1.773 0.00 0.00 -0.493 OA ENDBRANCH 4 11 BRANCH 6 12 ATOM 12 O LIG 1 1.736 -3.432 2.592 0.00 0.00 -0.493 OA ATOM 13 C LIG 1 1.172 -2.823 3.756 0.00 0.00 +0.277 C ENDBRANCH 6 12 BRANCH 8 14 ATOM 14 C LIG 1 4.232 0.209 0.669 0.00 0.00 -0.066 C ATOM 15 C LIG 1 5.135 0.999 0.739 0.00 0.00 -0.091 C BRANCH 15 16 ATOM 16 C LIG 1 6.223 1.949 0.826 0.00 0.00 +0.092 C ATOM 17 C LIG 1 6.908 2.333 -0.511 0.00 0.00 +0.101 C ATOM 18 N LIG 1 8.205 2.325 0.216 0.00 0.00 -0.303 NA ATOM 19 C LIG 1 9.237 1.672 -0.582 0.00 0.00 +0.105 C ATOM 20 C LIG 1 7.614 1.369 1.190 0.00 0.00 +0.101 C ENDBRANCH 15 16 ENDBRANCH 8 14 ENDBRANCH 1 5 BRANCH 1 21 ATOM 21 N LIG 1 -1.602 -2.768 -0.182 0.00 0.00 -0.196 N ATOM 22 H LIG 1 -1.855 -2.893 -1.160 0.00 0.00 +0.175 HD BRANCH 21 23 ATOM 23 C LIG 1 -2.017 -1.605 0.450 0.00 0.00 +0.192 A ATOM 24 C LIG 1 -2.927 -0.680 -0.126 0.00 0.00 +0.106 A ATOM 25 C LIG 1 -3.038 0.310 0.831 0.00 0.00 +0.173 A ATOM 26 C LIG 1 -3.834 1.442 0.703 0.00 0.00 +0.055 A ATOM 27 C LIG 1 -4.564 1.566 -0.492 0.00 0.00 -0.019 A ATOM 28 C LIG 1 -4.468 0.572 -1.488 0.00 0.00 +0.052 A ATOM 29 O LIG 1 -2.252 -0.001 1.894 0.00 0.00 -0.353 OA ATOM 30 C LIG 1 -3.653 -0.566 -1.328 0.00 0.00 +0.135 A ATOM 31 N LIG 1 -1.604 -1.201 1.655 0.00 0.00 -0.060 NA BRANCH 30 32 ATOM 32 O LIG 1 -3.497 -1.567 -2.249 0.00 0.00 -0.494 OA ATOM 33 C LIG 1 -4.316 -1.520 -3.410 0.00 0.00 +0.277 C ENDBRANCH 30 32 BRANCH 27 34 ATOM 34 C LIG 1 -5.451 2.774 -0.703 0.00 0.00 +0.178 C BRANCH 34 35 ATOM 35 N LIG 1 -6.604 2.757 0.187 0.00 0.00 -0.267 N ATOM 36 N LIG 1 -6.606 3.515 1.303 0.00 0.00 -0.179 NA ATOM 37 C LIG 1 -7.796 3.263 1.853 0.00 0.00 +0.134 A ATOM 38 C LIG 1 -8.561 2.363 1.089 0.00 0.00 +0.041 A ATOM 39 C LIG 1 -7.765 2.057 0.010 0.00 0.00 +0.108 A ENDBRANCH 34 35 ENDBRANCH 27 34 ENDBRANCH 21 23 ENDBRANCH 1 21 TORSDOF 10