REMARK Name = BDB050937 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.142 -0.375 -1.855 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.490 -0.170 -1.138 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -2.216 0.913 -1.578 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -1.974 1.312 -2.481 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -1.869 -0.925 -0.242 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -3.593 1.168 -1.152 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -3.706 1.564 0.339 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -3.195 2.964 0.752 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -1.702 3.173 0.430 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -1.086 4.269 1.290 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -1.124 3.905 2.775 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -2.287 2.981 3.139 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -3.499 3.225 2.247 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -4.243 2.194 -2.124 0.00 0.00 +0.143 C BRANCH 14 15 ATOM 15 O LIG 1 -3.949 1.807 -3.480 0.00 0.00 -0.389 OA ATOM 16 H LIG 1 -4.519 1.031 -3.682 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -5.752 2.383 -1.937 0.00 0.00 +0.129 C BRANCH 17 18 ATOM 18 C LIG 1 -6.482 1.066 -2.095 0.00 0.00 +0.216 C ATOM 19 N LIG 1 -7.511 0.872 -1.203 0.00 0.00 -0.314 N ATOM 20 H LIG 1 -7.497 1.423 -0.354 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -6.165 0.253 -2.961 0.00 0.00 -0.276 OA BRANCH 19 22 ATOM 22 C LIG 1 -8.101 -0.450 -1.057 0.00 0.00 +0.119 C BRANCH 22 23 ATOM 23 C LIG 1 -7.186 -1.392 -0.248 0.00 0.00 +0.103 C BRANCH 23 24 ATOM 24 N LIG 1 -6.740 -0.801 1.035 0.00 0.00 -0.297 NA ATOM 25 C LIG 1 -5.611 -1.593 1.584 0.00 0.00 +0.112 C ATOM 26 C LIG 1 -5.166 -1.065 2.957 0.00 0.00 +0.175 C ATOM 27 O LIG 1 -6.254 -1.071 3.891 0.00 0.00 -0.377 OA ATOM 28 C LIG 1 -7.333 -0.270 3.396 0.00 0.00 +0.175 C ATOM 29 C LIG 1 -7.830 -0.788 2.036 0.00 0.00 +0.112 C ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 30 ATOM 30 N LIG 1 0.746 -0.980 -0.863 0.00 0.00 -0.302 N ATOM 31 H LIG 1 0.300 -1.539 -0.141 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 2.115 -0.894 -0.950 0.00 0.00 +0.234 C ATOM 33 O LIG 1 2.683 -0.300 -1.866 0.00 0.00 -0.274 OA BRANCH 32 34 ATOM 34 C LIG 1 2.881 -1.597 0.185 0.00 0.00 +0.163 C BRANCH 34 35 ATOM 35 N LIG 1 4.296 -1.646 -0.172 0.00 0.00 -0.304 N ATOM 36 H LIG 1 4.639 -0.876 -0.741 0.00 0.00 +0.149 HD ATOM 37 C LIG 1 5.164 -2.548 0.383 0.00 0.00 +0.214 C ATOM 38 O LIG 1 4.809 -3.442 1.143 0.00 0.00 -0.276 OA BRANCH 37 39 ATOM 39 C LIG 1 6.604 -2.329 -0.029 0.00 0.00 +0.105 C BRANCH 39 40 ATOM 40 C LIG 1 7.563 -3.287 0.693 0.00 0.00 +0.051 C ATOM 41 C LIG 1 8.970 -3.132 0.152 0.00 0.00 -0.017 A ATOM 42 C LIG 1 9.820 -2.347 0.936 0.00 0.00 +0.092 A ATOM 43 C LIG 1 11.139 -2.092 0.610 0.00 0.00 +0.027 A ATOM 44 C LIG 1 11.618 -2.632 -0.582 0.00 0.00 +0.002 A ATOM 45 C LIG 1 10.781 -3.411 -1.399 0.00 0.00 +0.000 A ATOM 46 S LIG 1 9.025 -1.843 2.409 0.00 0.00 -0.002 S ATOM 47 O LIG 1 9.845 -2.238 3.535 0.00 0.00 -0.169 OA ATOM 48 O LIG 1 8.541 -0.492 2.215 0.00 0.00 -0.169 OA ATOM 49 C LIG 1 9.453 -3.664 -1.035 0.00 0.00 +0.006 A ATOM 50 C LIG 1 7.668 -3.002 2.209 0.00 0.00 +0.180 C ENDBRANCH 39 40 ENDBRANCH 37 39 ENDBRANCH 34 35 BRANCH 34 51 ATOM 51 C LIG 1 2.634 -0.933 1.554 0.00 0.00 +0.067 C BRANCH 51 52 ATOM 52 C LIG 1 3.199 0.465 1.684 0.00 0.00 -0.045 A ATOM 53 C LIG 1 2.453 1.581 1.280 0.00 0.00 +0.004 A ATOM 54 C LIG 1 2.996 2.864 1.372 0.00 0.00 +0.000 A ATOM 55 C LIG 1 4.284 3.045 1.870 0.00 0.00 +0.000 A ATOM 56 C LIG 1 5.032 1.944 2.281 0.00 0.00 +0.000 A ATOM 57 C LIG 1 4.491 0.661 2.192 0.00 0.00 +0.004 A ENDBRANCH 51 52 ENDBRANCH 34 51 ENDBRANCH 32 34 ENDBRANCH 1 30 BRANCH 1 58 ATOM 58 C LIG 1 -0.287 -1.301 -3.073 0.00 0.00 +0.034 C BRANCH 58 60 ATOM 59 C LIG 1 -1.174 -1.781 -5.372 0.00 0.00 +0.007 C ATOM 60 C LIG 1 -1.047 -0.715 -4.279 0.00 0.00 -0.015 C ATOM 61 C LIG 1 -0.361 0.525 -4.854 0.00 0.00 +0.007 C ENDBRANCH 58 60 ENDBRANCH 1 58 TORSDOF 20