REMARK Name = BDB036602 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.547 -4.170 -0.491 0.00 0.00 -0.196 N ATOM 2 H LIG 1 0.540 -4.241 -1.503 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 8 ATOM 3 C LIG 1 4.235 -1.876 -2.040 0.00 0.00 +0.142 A ATOM 4 C LIG 1 4.804 -1.087 -1.001 0.00 0.00 +0.078 A ATOM 5 C LIG 1 4.242 -1.114 0.283 0.00 0.00 +0.076 A ATOM 6 C LIG 1 3.121 -1.919 0.463 0.00 0.00 +0.171 A ATOM 7 C LIG 1 2.537 -2.686 -0.525 0.00 0.00 +0.068 A ATOM 8 C LIG 1 1.442 -3.309 0.131 0.00 0.00 +0.188 A ATOM 9 N LIG 1 1.376 -2.949 1.415 0.00 0.00 -0.061 NA ATOM 10 O LIG 1 2.433 -2.080 1.623 0.00 0.00 -0.353 OA ATOM 11 C LIG 1 3.102 -2.676 -1.814 0.00 0.00 +0.062 A BRANCH 3 13 ATOM 12 C LIG 1 4.343 -2.507 -4.346 0.00 0.00 +0.277 C ATOM 13 O LIG 1 4.892 -1.785 -3.250 0.00 0.00 -0.493 OA ENDBRANCH 3 13 BRANCH 4 14 ATOM 14 N LIG 1 5.931 -0.283 -1.324 0.00 0.00 -0.297 N ATOM 15 H LIG 1 6.302 -0.568 -2.232 0.00 0.00 +0.154 HD BRANCH 14 16 ATOM 16 C LIG 1 6.390 0.834 -0.715 0.00 0.00 +0.119 A ATOM 17 N LIG 1 7.607 1.358 -1.076 0.00 0.00 -0.264 N ATOM 18 H LIG 1 8.257 0.990 -1.758 0.00 0.00 +0.190 HD ATOM 19 N LIG 1 7.948 2.475 -0.412 0.00 0.00 -0.177 NA ATOM 20 C LIG 1 6.905 2.681 0.394 0.00 0.00 +0.068 A ATOM 21 C LIG 1 5.907 1.696 0.244 0.00 0.00 +0.068 A BRANCH 20 22 ATOM 22 C LIG 1 6.854 3.898 1.360 0.00 0.00 +0.040 C ATOM 23 C LIG 1 5.548 4.593 1.645 0.00 0.00 +0.010 C ATOM 24 C LIG 1 6.207 3.769 2.715 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 -0.889 -4.686 0.202 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -0.540 -5.464 1.371 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -1.644 -5.292 -0.880 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -1.735 -3.196 0.642 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -1.861 -2.175 -0.309 0.00 0.00 +0.151 A ATOM 30 C LIG 1 -2.464 -0.958 0.031 0.00 0.00 +0.051 A ATOM 31 C LIG 1 -3.009 -0.760 1.307 0.00 0.00 -0.036 A ATOM 32 C LIG 1 -2.933 -1.811 2.231 0.00 0.00 +0.051 A ATOM 33 C LIG 1 -2.285 -3.014 1.911 0.00 0.00 +0.151 A BRANCH 31 34 ATOM 34 C LIG 1 -3.695 0.533 1.693 0.00 0.00 +0.034 C ATOM 35 C LIG 1 -5.007 0.769 0.928 0.00 0.00 +0.093 C ATOM 36 N LIG 1 -5.055 2.225 0.761 0.00 0.00 -0.297 NA ATOM 37 C LIG 1 -3.683 2.619 0.447 0.00 0.00 +0.085 C ATOM 38 C LIG 1 -2.861 1.798 1.432 0.00 0.00 +0.025 C BRANCH 36 39 ATOM 39 C LIG 1 -6.095 2.668 -0.167 0.00 0.00 +0.084 C ATOM 40 C LIG 1 -6.053 2.218 -1.632 0.00 0.00 +0.178 C ATOM 41 O LIG 1 -6.819 3.174 -2.387 0.00 0.00 -0.378 OA ATOM 42 C LIG 1 -7.125 4.283 -1.529 0.00 0.00 +0.161 C ATOM 43 C LIG 1 -6.204 4.175 -0.332 0.00 0.00 +0.049 C ENDBRANCH 36 39 ENDBRANCH 31 34 BRANCH 29 44 ATOM 44 O LIG 1 -1.348 -2.321 -1.575 0.00 0.00 -0.493 OA ATOM 45 C LIG 1 -2.401 -2.445 -2.537 0.00 0.00 +0.277 C ENDBRANCH 29 44 BRANCH 33 46 ATOM 46 O LIG 1 -2.324 -4.024 2.832 0.00 0.00 -0.493 OA ATOM 47 C LIG 1 -1.421 -3.779 3.912 0.00 0.00 +0.277 C ENDBRANCH 33 46 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 11