REMARK Name = BDB033887 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.435 -1.633 -1.348 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.091 -2.887 -0.635 0.00 0.00 +0.018 C ATOM 3 C LIG 1 0.004 -2.863 0.893 0.00 0.00 +0.006 C ATOM 4 C LIG 1 -0.249 -4.317 1.259 0.00 0.00 +0.000 C ATOM 5 C LIG 1 0.499 -5.111 0.195 0.00 0.00 +0.000 C ATOM 6 C LIG 1 0.637 -4.182 -1.015 0.00 0.00 +0.006 C ENDBRANCH 1 2 BRANCH 1 7 ATOM 7 C LIG 1 -0.405 -0.395 -0.969 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -1.661 -0.340 -1.540 0.00 0.00 -0.302 N ATOM 9 H LIG 1 -2.038 -1.218 -1.878 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 0.015 0.456 -0.183 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C LIG 1 -2.642 0.616 -1.041 0.00 0.00 +0.159 C BRANCH 11 12 ATOM 12 C LIG 1 -3.404 -0.023 0.140 0.00 0.00 +0.234 C ATOM 13 N LIG 1 -4.099 0.874 0.913 0.00 0.00 -0.303 N ATOM 14 H LIG 1 -4.011 1.867 0.746 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 -3.417 -1.239 0.331 0.00 0.00 -0.274 OA BRANCH 13 16 ATOM 16 C LIG 1 -4.955 0.459 2.010 0.00 0.00 +0.134 C BRANCH 16 17 ATOM 17 C LIG 1 -4.773 1.437 3.166 0.00 0.00 -0.023 A ATOM 18 C LIG 1 -3.636 1.306 3.986 0.00 0.00 +0.006 A ATOM 19 C LIG 1 -3.397 2.198 5.032 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -4.287 3.242 5.273 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -5.414 3.393 4.468 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -5.654 2.500 3.420 0.00 0.00 +0.006 A ENDBRANCH 16 17 BRANCH 16 23 ATOM 23 C LIG 1 -6.398 0.250 1.556 0.00 0.00 -0.023 A ATOM 24 C LIG 1 -6.965 0.962 0.483 0.00 0.00 +0.006 A ATOM 25 C LIG 1 -8.295 0.756 0.110 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -9.082 -0.158 0.807 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -8.540 -0.867 1.877 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -7.211 -0.663 2.251 0.00 0.00 +0.006 A ENDBRANCH 16 23 ENDBRANCH 13 16 ENDBRANCH 11 12 BRANCH 11 29 ATOM 29 C LIG 1 -3.604 1.082 -2.143 0.00 0.00 +0.032 C BRANCH 29 30 ATOM 30 C LIG 1 -4.507 -0.023 -2.710 0.00 0.00 +0.003 C BRANCH 30 31 ATOM 31 C LIG 1 -5.463 0.539 -3.768 0.00 0.00 +0.015 C BRANCH 31 32 ATOM 32 C LIG 1 -6.485 -0.482 -4.274 0.00 0.00 +0.077 C BRANCH 32 33 ATOM 33 N LIG 1 -5.856 -1.591 -4.980 0.00 0.00 -0.330 NA ATOM 34 H LIG 1 -6.582 -2.217 -5.330 0.00 0.00 +0.118 HD ATOM 35 H LIG 1 -5.304 -2.148 -4.329 0.00 0.00 +0.118 HD ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 11 29 ENDBRANCH 8 11 ENDBRANCH 1 7 BRANCH 1 37 ATOM 36 C LIG 1 2.820 -1.300 -1.940 0.00 0.00 +0.234 C ATOM 37 N LIG 1 1.818 -1.313 -0.992 0.00 0.00 -0.302 N ATOM 38 H LIG 1 1.909 -0.739 -0.160 0.00 0.00 +0.150 HD ATOM 39 O LIG 1 2.676 -1.844 -3.035 0.00 0.00 -0.274 OA BRANCH 36 40 ATOM 40 C LIG 1 4.163 -0.684 -1.472 0.00 0.00 +0.165 C BRANCH 40 42 ATOM 41 C LIG 1 5.186 -0.165 -3.687 0.00 0.00 +0.213 C ATOM 42 N LIG 1 5.191 -0.875 -2.502 0.00 0.00 -0.304 N ATOM 43 H LIG 1 5.637 -1.782 -2.531 0.00 0.00 +0.149 HD ATOM 44 O LIG 1 4.407 0.748 -3.934 0.00 0.00 -0.276 OA BRANCH 41 46 ATOM 45 C LIG 1 6.325 0.201 -5.910 0.00 0.00 +0.013 C ATOM 46 C LIG 1 6.250 -0.649 -4.654 0.00 0.00 +0.092 C ENDBRANCH 41 46 ENDBRANCH 40 42 BRANCH 40 47 ATOM 47 C LIG 1 4.038 0.760 -0.950 0.00 0.00 +0.094 C BRANCH 47 48 ATOM 48 C LIG 1 5.138 1.081 0.024 0.00 0.00 +0.082 A ATOM 49 S LIG 1 4.923 0.765 1.701 0.00 0.00 -0.072 S ATOM 50 C LIG 1 6.506 1.367 2.018 0.00 0.00 +0.039 A ATOM 51 C LIG 1 7.084 1.776 0.816 0.00 0.00 +0.078 A ATOM 52 C LIG 1 8.385 2.314 0.839 0.00 0.00 +0.029 A ATOM 53 C LIG 1 9.072 2.426 2.054 0.00 0.00 +0.006 A ATOM 54 C LIG 1 8.488 2.002 3.251 0.00 0.00 -0.046 A ATOM 55 C LIG 1 7.187 1.471 3.243 0.00 0.00 +0.020 A ATOM 56 N LIG 1 6.297 1.603 -0.310 0.00 0.00 -0.244 NA BRANCH 54 57 ATOM 57 C LIG 1 9.240 2.136 4.552 0.00 0.00 +0.032 C ATOM 58 C LIG 1 8.838 3.389 5.317 0.00 0.00 +0.009 C ENDBRANCH 54 57 ENDBRANCH 47 48 ENDBRANCH 40 47 ENDBRANCH 36 40 ENDBRANCH 1 37 TORSDOF 19