REMARK Name = BDB004187 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.534 -0.112 -0.073 0.00 0.00 +0.002 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.915 0.383 -0.076 0.00 0.00 +0.019 C BRANCH 2 3 ATOM 3 C LIG 1 -1.924 -0.735 0.178 0.00 0.00 +0.104 C BRANCH 3 5 ATOM 4 C LIG 1 -3.966 -0.045 -1.035 0.00 0.00 +0.215 C ATOM 5 N LIG 1 -3.291 -0.256 0.152 0.00 0.00 -0.315 N ATOM 6 H LIG 1 -3.742 -0.042 1.031 0.00 0.00 +0.149 HD ATOM 7 O LIG 1 -3.441 -0.168 -2.133 0.00 0.00 -0.276 OA BRANCH 4 8 ATOM 8 C LIG 1 -5.392 0.427 -0.830 0.00 0.00 +0.130 C BRANCH 8 16 ATOM 9 C LIG 1 -9.539 -1.093 3.442 0.00 0.00 +0.052 C ATOM 10 C LIG 1 -9.078 -0.954 2.026 0.00 0.00 -0.008 A ATOM 11 C LIG 1 -8.988 0.198 1.257 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -9.318 1.566 1.780 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -8.535 -0.098 -0.099 0.00 0.00 +0.035 A ATOM 14 C LIG 1 -8.475 0.855 -1.215 0.00 0.00 +0.076 C ATOM 15 N LIG 1 -7.490 0.945 -2.033 0.00 0.00 -0.271 NA ATOM 16 C LIG 1 -6.297 0.090 -2.018 0.00 0.00 +0.183 C ATOM 17 C LIG 1 -6.646 -1.361 -2.132 0.00 0.00 +0.163 A ATOM 18 N LIG 1 -7.494 -2.034 -1.263 0.00 0.00 -0.275 N ATOM 19 C LIG 1 -7.424 -3.358 -1.686 0.00 0.00 +0.135 A ATOM 20 C LIG 1 -8.190 -4.506 -1.144 0.00 0.00 +0.088 C ATOM 21 N LIG 1 -6.620 -3.448 -2.725 0.00 0.00 -0.134 NA ATOM 22 N LIG 1 -6.141 -2.205 -3.006 0.00 0.00 -0.132 NA ATOM 23 C LIG 1 -8.173 -1.430 -0.198 0.00 0.00 +0.097 A ATOM 24 S LIG 1 -8.549 -2.333 1.178 0.00 0.00 -0.075 S BRANCH 14 25 ATOM 25 C LIG 1 -9.640 1.765 -1.433 0.00 0.00 +0.001 A ATOM 26 C LIG 1 -10.956 1.319 -1.242 0.00 0.00 +0.011 A ATOM 27 C LIG 1 -12.028 2.187 -1.466 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -11.787 3.494 -1.888 0.00 0.00 +0.041 A ATOM 29 CL LIG 1 -13.110 4.561 -2.157 0.00 0.00 -0.084 Cl ATOM 30 C LIG 1 -10.483 3.940 -2.099 0.00 0.00 +0.020 A ATOM 31 C LIG 1 -9.409 3.074 -1.879 0.00 0.00 +0.011 A ENDBRANCH 14 25 ENDBRANCH 8 16 ENDBRANCH 4 8 ENDBRANCH 3 5 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 32 ATOM 32 C LIG 1 1.041 -0.653 1.268 0.00 0.00 +0.000 C BRANCH 32 33 ATOM 33 C LIG 1 0.993 0.331 2.443 0.00 0.00 +0.002 C BRANCH 33 34 ATOM 34 C LIG 1 1.727 1.665 2.255 0.00 0.00 +0.019 C BRANCH 34 35 ATOM 35 C LIG 1 3.252 1.579 2.332 0.00 0.00 +0.104 C BRANCH 35 36 ATOM 36 N LIG 1 3.853 0.905 1.206 0.00 0.00 -0.314 N ATOM 37 H LIG 1 4.055 -0.092 1.282 0.00 0.00 +0.149 HD ATOM 38 C LIG 1 4.079 1.524 -0.006 0.00 0.00 +0.233 C ATOM 39 O LIG 1 3.831 2.707 -0.223 0.00 0.00 -0.274 OA BRANCH 38 40 ATOM 40 C LIG 1 4.653 0.599 -1.081 0.00 0.00 +0.221 C BRANCH 40 41 ATOM 41 N LIG 1 6.015 0.176 -0.752 0.00 0.00 -0.293 N ATOM 42 C LIG 1 7.151 0.934 -1.148 0.00 0.00 +0.069 A ATOM 43 C LIG 1 8.453 0.459 -0.876 0.00 0.00 +0.069 A ATOM 44 C LIG 1 9.548 1.219 -1.333 0.00 0.00 +0.028 A ATOM 45 C LIG 1 9.374 2.430 -2.004 0.00 0.00 +0.002 A ATOM 46 C LIG 1 8.097 2.910 -2.234 0.00 0.00 +0.002 A ATOM 47 N LIG 1 8.639 -0.764 -0.151 0.00 0.00 -0.290 N ATOM 48 C LIG 1 7.543 -1.490 0.320 0.00 0.00 +0.317 A ATOM 49 O LIG 1 7.645 -2.521 0.982 0.00 0.00 -0.262 OA ATOM 50 C LIG 1 6.995 2.168 -1.811 0.00 0.00 +0.028 A ATOM 51 C LIG 1 6.140 -0.966 0.025 0.00 0.00 +0.317 A ATOM 52 O LIG 1 5.172 -1.550 0.511 0.00 0.00 -0.262 OA BRANCH 47 53 ATOM 53 C LIG 1 9.980 -1.313 0.172 0.00 0.00 +0.177 C ATOM 54 C LIG 1 10.801 -1.697 -1.077 0.00 0.00 +0.242 C ATOM 55 O LIG 1 10.319 -1.717 -2.211 0.00 0.00 -0.273 OA ATOM 56 N LIG 1 12.094 -2.148 -0.925 0.00 0.00 -0.255 N ATOM 57 H LIG 1 12.424 -2.523 -1.808 0.00 0.00 +0.158 HD ATOM 58 C LIG 1 12.627 -2.854 0.126 0.00 0.00 +0.219 C ATOM 59 O LIG 1 13.314 -3.850 -0.095 0.00 0.00 -0.275 OA ATOM 60 C LIG 1 12.321 -2.405 1.537 0.00 0.00 +0.096 C ATOM 61 C LIG 1 12.094 -0.905 1.635 0.00 0.00 +0.012 C ATOM 62 C LIG 1 10.675 -0.479 1.262 0.00 0.00 +0.035 C ENDBRANCH 47 53 ENDBRANCH 40 41 ENDBRANCH 38 40 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 1 32 TORSDOF 14