REMARK Name = BDB036648 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.544 4.029 1.806 0.00 0.00 -0.196 N ATOM 2 H LIG 1 0.126 4.888 1.450 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 8 ATOM 3 C LIG 1 2.928 -0.066 1.477 0.00 0.00 +0.142 A ATOM 4 C LIG 1 3.374 -0.234 0.139 0.00 0.00 +0.078 A ATOM 5 C LIG 1 3.094 0.755 -0.811 0.00 0.00 +0.076 A ATOM 6 C LIG 1 2.383 1.871 -0.376 0.00 0.00 +0.171 A ATOM 7 C LIG 1 1.925 2.069 0.915 0.00 0.00 +0.068 A ATOM 8 C LIG 1 1.249 3.318 0.840 0.00 0.00 +0.188 A ATOM 9 N LIG 1 1.342 3.851 -0.384 0.00 0.00 -0.061 NA ATOM 10 O LIG 1 2.032 2.931 -1.149 0.00 0.00 -0.353 OA ATOM 11 C LIG 1 2.216 1.080 1.873 0.00 0.00 +0.062 A BRANCH 3 13 ATOM 12 C LIG 1 2.860 -0.980 3.687 0.00 0.00 +0.277 C ATOM 13 O LIG 1 3.245 -1.111 2.323 0.00 0.00 -0.493 OA ENDBRANCH 3 13 BRANCH 4 14 ATOM 14 N LIG 1 4.105 -1.414 -0.165 0.00 0.00 -0.297 N ATOM 15 H LIG 1 4.037 -2.059 0.626 0.00 0.00 +0.154 HD BRANCH 14 16 ATOM 16 C LIG 1 4.935 -1.683 -1.199 0.00 0.00 +0.119 A ATOM 17 N LIG 1 5.403 -2.963 -1.378 0.00 0.00 -0.264 N ATOM 18 H LIG 1 5.189 -3.779 -0.819 0.00 0.00 +0.190 HD ATOM 19 N LIG 1 6.220 -3.113 -2.434 0.00 0.00 -0.177 NA ATOM 20 C LIG 1 6.289 -1.880 -2.935 0.00 0.00 +0.068 A ATOM 21 C LIG 1 5.527 -0.949 -2.203 0.00 0.00 +0.068 A BRANCH 20 22 ATOM 22 C LIG 1 7.144 -1.518 -4.176 0.00 0.00 +0.040 C ATOM 23 C LIG 1 6.456 -1.021 -5.423 0.00 0.00 +0.010 C ATOM 24 C LIG 1 7.069 -2.391 -5.402 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 -0.478 3.313 2.931 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -1.425 4.329 3.347 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 0.363 2.678 3.924 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -1.390 2.096 2.010 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -2.060 2.492 0.839 0.00 0.00 +0.151 A ATOM 30 C LIG 1 -2.727 1.522 0.078 0.00 0.00 +0.053 A ATOM 31 C LIG 1 -2.742 0.164 0.452 0.00 0.00 -0.024 A ATOM 32 C LIG 1 -2.095 -0.197 1.638 0.00 0.00 +0.053 A ATOM 33 C LIG 1 -1.444 0.762 2.423 0.00 0.00 +0.151 A BRANCH 29 34 ATOM 34 O LIG 1 -2.010 3.819 0.502 0.00 0.00 -0.493 OA ATOM 35 C LIG 1 -2.652 4.232 -0.700 0.00 0.00 +0.277 C ENDBRANCH 29 34 BRANCH 31 36 ATOM 36 C LIG 1 -3.477 -0.835 -0.451 0.00 0.00 +0.084 C ATOM 37 C LIG 1 -3.086 -2.299 -0.217 0.00 0.00 +0.029 C BRANCH 36 38 ATOM 38 N LIG 1 -4.918 -0.544 -0.437 0.00 0.00 -0.291 NA ATOM 39 C LIG 1 -5.671 -0.932 0.765 0.00 0.00 +0.113 C ATOM 40 C LIG 1 -6.339 -2.316 0.698 0.00 0.00 +0.175 C ATOM 41 O LIG 1 -7.127 -2.465 -0.487 0.00 0.00 -0.377 OA ATOM 42 C LIG 1 -6.316 -2.283 -1.651 0.00 0.00 +0.175 C ATOM 43 C LIG 1 -5.654 -0.897 -1.661 0.00 0.00 +0.113 C ENDBRANCH 36 38 ENDBRANCH 31 36 BRANCH 33 44 ATOM 44 O LIG 1 -0.821 0.299 3.549 0.00 0.00 -0.493 OA ATOM 45 C LIG 1 -1.714 0.332 4.665 0.00 0.00 +0.277 C ENDBRANCH 33 44 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 11