REMARK Name = BDB043156 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.638 -0.108 -1.938 0.00 0.00 +0.169 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.633 -1.289 -1.923 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -2.946 -0.949 -1.678 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -3.131 0.026 -1.463 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -1.253 -2.451 -2.076 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -3.956 -1.946 -1.334 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -3.845 -2.412 0.143 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -4.112 -1.364 1.249 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -2.945 -0.361 1.393 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -2.848 0.219 2.799 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -2.581 -0.868 3.840 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -3.185 -2.222 3.468 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -4.423 -2.062 2.595 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -5.403 -1.628 -1.849 0.00 0.00 +0.135 C BRANCH 14 15 ATOM 15 O LIG 1 -6.400 -2.044 -0.915 0.00 0.00 -0.390 OA ATOM 16 H LIG 1 -7.257 -2.045 -1.377 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -5.711 -0.193 -2.309 0.00 0.00 +0.044 C BRANCH 17 18 ATOM 18 C LIG 1 -5.811 0.815 -1.166 0.00 0.00 +0.079 C BRANCH 18 19 ATOM 19 S LIG 1 -6.168 2.475 -1.820 0.00 0.00 -0.099 S BRANCH 19 20 ATOM 20 C LIG 1 -5.558 3.470 -0.512 0.00 0.00 +0.134 A ATOM 21 S LIG 1 -5.319 5.160 -0.688 0.00 0.00 -0.069 S ATOM 22 C LIG 1 -4.728 5.230 0.921 0.00 0.00 +0.067 A ATOM 23 C LIG 1 -4.764 3.971 1.481 0.00 0.00 +0.120 A ATOM 24 N LIG 1 -5.237 2.966 0.660 0.00 0.00 -0.241 NA ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 25 ATOM 25 N LIG 1 0.689 -0.680 -2.177 0.00 0.00 -0.300 N ATOM 26 H LIG 1 0.702 -1.690 -2.287 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 1.816 -0.034 -1.712 0.00 0.00 +0.255 C ATOM 28 O LIG 1 1.765 1.134 -1.325 0.00 0.00 -0.272 OA BRANCH 27 29 ATOM 29 C LIG 1 3.124 -0.843 -1.791 0.00 0.00 +0.267 C BRANCH 29 30 ATOM 30 O LIG 1 4.164 -0.068 -1.167 0.00 0.00 -0.437 OA BRANCH 30 31 ATOM 31 C LIG 1 5.426 -0.279 -1.615 0.00 0.00 +0.404 C ATOM 32 N LIG 1 6.360 0.500 -0.945 0.00 0.00 -0.267 N ATOM 33 C LIG 1 7.718 0.530 -1.473 0.00 0.00 +0.112 C ATOM 34 C LIG 1 8.754 0.840 -0.398 0.00 0.00 +0.037 C ATOM 35 C LIG 1 8.375 2.110 0.367 0.00 0.00 +0.054 C ATOM 36 C LIG 1 6.978 1.958 0.968 0.00 0.00 +0.037 C ATOM 37 C LIG 1 5.951 1.629 -0.111 0.00 0.00 +0.112 C ATOM 38 O LIG 1 5.702 -1.078 -2.501 0.00 0.00 -0.226 OA BRANCH 35 39 ATOM 39 N LIG 1 9.352 2.371 1.426 0.00 0.00 -0.327 NA ATOM 40 H LIG 1 9.122 3.244 1.899 0.00 0.00 +0.118 HD ATOM 41 H LIG 1 10.278 2.500 1.020 0.00 0.00 +0.118 HD ENDBRANCH 35 39 ENDBRANCH 30 31 ENDBRANCH 29 30 BRANCH 29 42 ATOM 42 C LIG 1 3.036 -2.240 -1.148 0.00 0.00 +0.089 C BRANCH 42 43 ATOM 43 C LIG 1 2.366 -2.294 0.208 0.00 0.00 -0.043 A ATOM 44 C LIG 1 2.911 -1.624 1.312 0.00 0.00 +0.004 A ATOM 45 C LIG 1 2.284 -1.679 2.558 0.00 0.00 +0.000 A ATOM 46 C LIG 1 1.107 -2.407 2.716 0.00 0.00 +0.000 A ATOM 47 C LIG 1 0.559 -3.084 1.629 0.00 0.00 +0.000 A ATOM 48 C LIG 1 1.185 -3.031 0.383 0.00 0.00 +0.004 A ENDBRANCH 42 43 ENDBRANCH 29 42 ENDBRANCH 27 29 ENDBRANCH 1 25 BRANCH 1 49 ATOM 49 C LIG 1 -0.989 0.945 -2.995 0.00 0.00 +0.100 C BRANCH 49 51 ATOM 50 C LIG 1 -1.194 3.148 -1.314 0.00 0.00 +0.084 C ATOM 51 S LIG 1 -2.234 2.163 -2.425 0.00 0.00 -0.162 S ENDBRANCH 49 51 ENDBRANCH 1 49 TORSDOF 19