REMARK Name = BDB020891 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.298 1.114 -2.336 0.00 0.00 +0.112 C ATOM 2 C LIG 1 2.513 1.511 -0.863 0.00 0.00 +0.089 C ATOM 3 C LIG 1 1.291 2.315 -0.373 0.00 0.00 +0.042 C ATOM 4 C LIG 1 -0.009 1.953 -1.101 0.00 0.00 +0.109 C ATOM 5 N LIG 1 -0.005 0.568 -1.568 0.00 0.00 -0.299 N ATOM 6 C LIG 1 -1.030 -0.355 -1.390 0.00 0.00 +0.233 C ATOM 7 O LIG 1 -1.007 -1.451 -1.961 0.00 0.00 -0.274 OA ATOM 8 C LIG 1 1.083 0.199 -2.488 0.00 0.00 +0.122 C ENDROOT BRANCH 2 9 ATOM 9 N LIG 1 2.702 0.359 0.037 0.00 0.00 -0.296 N ATOM 10 H LIG 1 1.958 -0.327 -0.022 0.00 0.00 +0.151 HD ATOM 11 C LIG 1 3.895 -0.283 0.176 0.00 0.00 +0.302 C ATOM 12 N LIG 1 5.005 0.484 0.440 0.00 0.00 -0.286 N ATOM 13 C LIG 1 6.316 -0.169 0.391 0.00 0.00 +0.110 C ATOM 14 C LIG 1 6.751 -0.644 1.780 0.00 0.00 +0.026 C ATOM 15 C LIG 1 6.695 0.512 2.763 0.00 0.00 -0.026 C ATOM 16 C LIG 1 7.471 0.400 4.057 0.00 0.00 +0.007 C ATOM 17 C LIG 1 7.944 1.341 2.982 0.00 0.00 +0.007 C ATOM 18 C LIG 1 5.349 1.214 2.778 0.00 0.00 +0.026 C ATOM 19 C LIG 1 4.946 1.630 1.356 0.00 0.00 +0.110 C ATOM 20 O LIG 1 3.912 -1.497 -0.012 0.00 0.00 -0.253 OA ENDBRANCH 2 9 BRANCH 1 22 ATOM 21 O LIG 1 4.208 1.393 -3.740 0.00 0.00 -0.275 OA ATOM 22 C LIG 1 3.545 0.618 -3.052 0.00 0.00 +0.220 C ATOM 23 N LIG 1 3.878 -0.701 -2.899 0.00 0.00 -0.310 N ATOM 24 H LIG 1 3.510 -1.228 -2.111 0.00 0.00 +0.149 HD BRANCH 23 25 ATOM 25 C LIG 1 5.077 -1.250 -3.492 0.00 0.00 +0.146 C BRANCH 25 26 ATOM 26 C LIG 1 4.777 -2.649 -3.928 0.00 0.00 +0.007 A ATOM 27 S LIG 1 5.198 -3.981 -2.935 0.00 0.00 -0.100 S ATOM 28 C LIG 1 4.565 -5.102 -4.062 0.00 0.00 +0.045 A ATOM 29 C LIG 1 4.043 -4.479 -5.173 0.00 0.00 +0.008 A ATOM 30 C LIG 1 4.163 -3.062 -5.095 0.00 0.00 +0.013 A ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 1 22 BRANCH 6 31 ATOM 31 C LIG 1 -2.208 0.003 -0.450 0.00 0.00 +0.141 C BRANCH 31 32 ATOM 32 N LIG 1 -2.804 -1.239 0.093 0.00 0.00 -0.303 NA ATOM 33 H LIG 1 -2.631 -1.986 -0.591 0.00 0.00 +0.123 HD BRANCH 32 34 ATOM 34 C LIG 1 -2.270 -1.643 1.400 0.00 0.00 +0.054 C ATOM 35 C LIG 1 -3.132 -2.809 1.914 0.00 0.00 +0.019 C ATOM 36 C LIG 1 -2.652 -3.311 3.275 0.00 0.00 +0.002 C ATOM 37 C LIG 1 -1.181 -3.707 3.236 0.00 0.00 +0.000 C ATOM 38 C LIG 1 -0.309 -2.566 2.724 0.00 0.00 +0.002 C ATOM 39 C LIG 1 -0.787 -2.049 1.366 0.00 0.00 +0.019 C ENDBRANCH 32 34 ENDBRANCH 31 32 BRANCH 31 40 ATOM 40 C LIG 1 -3.273 0.759 -1.263 0.00 0.00 +0.028 C BRANCH 40 41 ATOM 41 C LIG 1 -4.386 1.340 -0.384 0.00 0.00 +0.003 C BRANCH 41 42 ATOM 42 C LIG 1 -5.449 2.045 -1.234 0.00 0.00 +0.017 C BRANCH 42 43 ATOM 43 C LIG 1 -6.518 2.741 -0.391 0.00 0.00 +0.105 C BRANCH 43 44 ATOM 44 N LIG 1 -7.278 1.750 0.377 0.00 0.00 -0.194 NA ATOM 45 H LIG 1 -7.640 0.947 -0.136 0.00 0.00 +0.148 HD BRANCH 44 46 ATOM 46 S LIG 1 -8.376 2.317 1.519 0.00 0.00 +0.032 S ATOM 47 O LIG 1 -9.006 1.143 2.081 0.00 0.00 -0.158 OA ATOM 48 O LIG 1 -7.704 3.297 2.341 0.00 0.00 -0.158 OA BRANCH 46 49 ATOM 49 C LIG 1 -9.636 3.239 0.586 0.00 0.00 +0.148 C ATOM 50 C LIG 1 -10.580 2.377 -0.211 0.00 0.00 +0.029 C ATOM 51 C LIG 1 -11.052 3.043 1.055 0.00 0.00 +0.029 C ENDBRANCH 46 49 ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 31 40 ENDBRANCH 6 31 TORSDOF 14