REMARK Name = BDB036635 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.546 -0.872 4.957 0.00 0.00 -0.196 N ATOM 2 H LIG 1 0.216 -0.370 5.780 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 8 ATOM 3 C LIG 1 2.039 -1.247 0.461 0.00 0.00 +0.142 A ATOM 4 C LIG 1 2.244 0.057 -0.065 0.00 0.00 +0.078 A ATOM 5 C LIG 1 2.058 1.171 0.762 0.00 0.00 +0.076 A ATOM 6 C LIG 1 1.665 0.927 2.076 0.00 0.00 +0.171 A ATOM 7 C LIG 1 1.438 -0.325 2.620 0.00 0.00 +0.068 A ATOM 8 C LIG 1 1.006 -0.036 3.944 0.00 0.00 +0.188 A ATOM 9 N LIG 1 1.044 1.278 4.195 0.00 0.00 -0.061 NA ATOM 10 O LIG 1 1.436 1.879 3.016 0.00 0.00 -0.353 OA ATOM 11 C LIG 1 1.651 -1.447 1.798 0.00 0.00 +0.062 A BRANCH 3 13 ATOM 12 C LIG 1 2.002 -3.594 0.001 0.00 0.00 +0.277 C ATOM 13 O LIG 1 2.246 -2.265 -0.448 0.00 0.00 -0.493 OA ENDBRANCH 3 13 BRANCH 4 14 ATOM 14 N LIG 1 2.634 0.159 -1.427 0.00 0.00 -0.297 N ATOM 15 H LIG 1 2.537 -0.760 -1.867 0.00 0.00 +0.154 HD BRANCH 14 16 ATOM 16 C LIG 1 3.140 1.203 -2.120 0.00 0.00 +0.119 A ATOM 17 N LIG 1 3.195 1.141 -3.492 0.00 0.00 -0.264 N ATOM 18 H LIG 1 2.876 0.387 -4.086 0.00 0.00 +0.190 HD ATOM 19 N LIG 1 3.712 2.236 -4.075 0.00 0.00 -0.177 NA ATOM 20 C LIG 1 4.036 3.004 -3.035 0.00 0.00 +0.068 A ATOM 21 C LIG 1 3.700 2.419 -1.799 0.00 0.00 +0.068 A BRANCH 20 22 ATOM 22 C LIG 1 4.696 4.397 -3.191 0.00 0.00 +0.040 C ATOM 23 C LIG 1 5.955 4.521 -4.011 0.00 0.00 +0.010 C ATOM 24 C LIG 1 6.016 4.675 -2.519 0.00 0.00 +0.010 C ENDBRANCH 20 22 ENDBRANCH 14 16 ENDBRANCH 4 14 ENDBRANCH 1 8 BRANCH 1 25 ATOM 25 S LIG 1 -0.375 -2.253 4.701 0.00 0.00 +0.081 S ATOM 26 O LIG 1 0.545 -3.279 4.255 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -1.160 -2.463 5.901 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -1.516 -1.835 3.402 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -2.224 -0.620 3.470 0.00 0.00 +0.151 A ATOM 30 C LIG 1 -2.997 -0.220 2.372 0.00 0.00 +0.052 A ATOM 31 C LIG 1 -3.071 -1.008 1.214 0.00 0.00 -0.026 A ATOM 32 C LIG 1 -2.418 -2.244 1.194 0.00 0.00 +0.052 A ATOM 33 C LIG 1 -1.663 -2.667 2.288 0.00 0.00 +0.151 A BRANCH 29 34 ATOM 34 O LIG 1 -2.118 0.108 4.625 0.00 0.00 -0.493 OA ATOM 35 C LIG 1 -2.622 1.438 4.627 0.00 0.00 +0.277 C ENDBRANCH 29 34 BRANCH 33 36 ATOM 36 O LIG 1 -1.031 -3.873 2.160 0.00 0.00 -0.493 OA ATOM 37 C LIG 1 -1.842 -4.921 2.694 0.00 0.00 +0.277 C ENDBRANCH 33 36 BRANCH 31 38 ATOM 38 C LIG 1 -3.852 -0.535 0.004 0.00 0.00 +0.119 C BRANCH 38 39 ATOM 39 N LIG 1 -3.064 -0.571 -1.238 0.00 0.00 -0.298 NA ATOM 40 C LIG 1 -3.946 -0.411 -2.410 0.00 0.00 +0.088 C ATOM 41 C LIG 1 -3.211 -0.100 -3.734 0.00 0.00 +0.000 C ATOM 42 C LIG 1 -3.383 1.363 -4.156 0.00 0.00 +0.009 C ATOM 43 C LIG 1 -1.731 -0.478 -3.645 0.00 0.00 +0.006 C ATOM 44 C LIG 1 -1.038 0.153 -2.436 0.00 0.00 +0.016 C ATOM 45 C LIG 1 -1.977 0.410 -1.253 0.00 0.00 +0.085 C ENDBRANCH 38 39 ENDBRANCH 31 38 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 11