REMARK Name = BDB046806 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.142 -2.195 0.403 0.00 0.00 +0.153 A ATOM 2 C LIG 1 -1.739 -1.764 1.619 0.00 0.00 +0.092 A ATOM 3 C LIG 1 -3.096 -2.004 1.857 0.00 0.00 +0.056 A ATOM 4 C LIG 1 -3.810 -2.637 0.860 0.00 0.00 +0.072 A ATOM 5 N LIG 1 -5.165 -2.989 0.808 0.00 0.00 -0.295 N ATOM 6 C LIG 1 -5.431 -3.630 -0.421 0.00 0.00 +0.330 A ATOM 7 N LIG 1 -4.200 -3.671 -1.114 0.00 0.00 -0.295 N ATOM 8 C LIG 1 -3.997 -4.234 -2.417 0.00 0.00 +0.154 C ATOM 9 O LIG 1 -6.504 -4.062 -0.809 0.00 0.00 -0.246 OA ATOM 10 C LIG 1 -6.130 -2.709 1.832 0.00 0.00 +0.154 C ATOM 11 C LIG 1 -3.213 -3.060 -0.331 0.00 0.00 +0.073 A ATOM 12 C LIG 1 -1.873 -2.868 -0.583 0.00 0.00 +0.076 A ENDROOT BRANCH 2 13 ATOM 13 N LIG 1 -0.902 -1.170 2.623 0.00 0.00 -0.211 N ATOM 14 H LIG 1 0.084 -1.144 2.369 0.00 0.00 +0.174 HD BRANCH 13 15 ATOM 15 S LIG 1 -1.343 0.335 3.260 0.00 0.00 +0.091 S ATOM 16 O LIG 1 -0.140 0.869 3.870 0.00 0.00 -0.148 OA ATOM 17 O LIG 1 -2.579 0.220 4.005 0.00 0.00 -0.148 OA BRANCH 15 18 ATOM 18 C LIG 1 -1.700 1.447 1.961 0.00 0.00 +0.214 A ATOM 19 N LIG 1 -2.596 1.164 0.940 0.00 0.00 -0.216 NA ATOM 20 C LIG 1 -2.588 2.229 0.169 0.00 0.00 +0.201 A ATOM 21 N LIG 1 -1.723 3.176 0.636 0.00 0.00 -0.338 N ATOM 22 C LIG 1 -1.456 4.451 0.022 0.00 0.00 +0.150 C ATOM 23 C LIG 1 -1.147 2.700 1.778 0.00 0.00 +0.136 A ENDBRANCH 15 18 ENDBRANCH 13 15 ENDBRANCH 2 13 BRANCH 1 24 ATOM 24 O LIG 1 0.216 -2.047 0.207 0.00 0.00 -0.454 OA BRANCH 24 27 ATOM 25 C LIG 1 0.527 1.197 -1.574 0.00 0.00 +0.127 A ATOM 26 C LIG 1 -0.037 -0.001 -1.131 0.00 0.00 +0.092 A ATOM 27 C LIG 1 0.663 -0.822 -0.246 0.00 0.00 +0.135 A ATOM 28 C LIG 1 1.935 -0.446 0.198 0.00 0.00 +0.092 A ATOM 29 C LIG 1 2.489 0.765 -0.210 0.00 0.00 +0.127 A ATOM 30 C LIG 1 1.786 1.577 -1.106 0.00 0.00 +0.091 A BRANCH 25 31 ATOM 31 O LIG 1 -0.250 1.914 -2.443 0.00 0.00 -0.492 OA BRANCH 31 32 ATOM 32 C LIG 1 0.387 2.983 -3.146 0.00 0.00 +0.229 C BRANCH 32 34 ATOM 33 C LIG 1 -0.028 4.678 -4.965 0.00 0.00 +0.007 C ATOM 34 C LIG 1 -0.607 3.522 -4.170 0.00 0.00 +0.038 C ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 25 31 BRANCH 29 35 ATOM 35 O LIG 1 3.709 1.257 0.162 0.00 0.00 -0.492 OA BRANCH 35 36 ATOM 36 C LIG 1 4.357 0.682 1.298 0.00 0.00 +0.229 C BRANCH 36 37 ATOM 37 C LIG 1 5.346 -0.393 0.854 0.00 0.00 +0.042 C BRANCH 37 38 ATOM 38 C LIG 1 6.080 -1.007 2.046 0.00 0.00 +0.018 C BRANCH 38 39 ATOM 39 C LIG 1 7.068 -2.080 1.592 0.00 0.00 +0.078 C BRANCH 39 40 ATOM 40 N LIG 1 7.768 -2.662 2.730 0.00 0.00 -0.330 NA ATOM 41 H LIG 1 8.266 -1.933 3.240 0.00 0.00 +0.118 HD ATOM 42 H LIG 1 7.095 -3.055 3.388 0.00 0.00 +0.118 HD ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 29 35 ENDBRANCH 24 27 ENDBRANCH 1 24 TORSDOF 14