REMARK Name = BDB033234 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.464 -0.814 2.827 0.00 0.00 +0.186 A ATOM 2 C LIG 1 -3.142 -1.141 3.102 0.00 0.00 +0.167 A ATOM 3 N LIG 1 -2.813 -1.770 4.254 0.00 0.00 -0.217 NA ATOM 4 C LIG 1 -3.810 -2.091 5.091 0.00 0.00 +0.223 A ATOM 5 N LIG 1 -5.113 -1.848 4.899 0.00 0.00 -0.240 NA ATOM 6 C LIG 1 -5.410 -1.219 3.748 0.00 0.00 +0.162 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -2.088 -0.812 2.226 0.00 0.00 -0.311 N ATOM 8 C LIG 1 -2.135 -0.707 0.794 0.00 0.00 +0.115 C ATOM 9 C LIG 1 -0.596 -0.894 0.800 0.00 0.00 +0.004 C ATOM 10 C LIG 1 0.188 0.431 0.785 0.00 0.00 +0.025 C ATOM 11 C LIG 1 1.658 0.140 0.486 0.00 0.00 +0.085 C ATOM 12 N LIG 1 1.853 -0.423 -0.865 0.00 0.00 -0.300 NA ATOM 13 C LIG 1 0.689 -1.198 -1.334 0.00 0.00 +0.085 C ATOM 14 C LIG 1 -0.046 -1.917 -0.203 0.00 0.00 +0.025 C ATOM 15 C LIG 1 -0.825 -1.494 2.209 0.00 0.00 +0.115 C BRANCH 12 16 ATOM 16 C LIG 1 3.096 -1.212 -0.950 0.00 0.00 +0.116 C BRANCH 16 17 ATOM 17 C LIG 1 4.407 -0.440 -0.660 0.00 0.00 +0.132 C ATOM 18 O LIG 1 5.498 -1.381 -0.710 0.00 0.00 -0.374 OA ATOM 19 C LIG 1 6.391 -1.190 -1.808 0.00 0.00 +0.180 C ATOM 20 C LIG 1 7.063 0.188 -1.718 0.00 0.00 +0.102 C ATOM 21 C LIG 1 6.024 1.300 -1.512 0.00 0.00 +0.025 C ATOM 22 C LIG 1 4.596 0.771 -1.586 0.00 0.00 +0.034 C BRANCH 20 23 ATOM 23 N LIG 1 7.986 0.162 -0.561 0.00 0.00 -0.189 NA ATOM 24 H LIG 1 7.569 -0.044 0.349 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 S LIG 1 9.285 1.210 -0.495 0.00 0.00 +0.032 S ATOM 26 O LIG 1 9.641 1.298 0.904 0.00 0.00 -0.158 OA ATOM 27 O LIG 1 8.948 2.387 -1.266 0.00 0.00 -0.158 OA BRANCH 25 28 ATOM 28 C LIG 1 10.581 0.296 -1.363 0.00 0.00 +0.142 C ATOM 29 C LIG 1 10.737 -1.123 -0.828 0.00 0.00 +0.033 C ATOM 30 C LIG 1 11.900 1.061 -1.262 0.00 0.00 +0.033 C ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 2 7 BRANCH 1 31 ATOM 31 O LIG 1 -4.856 -0.198 1.674 0.00 0.00 -0.450 OA BRANCH 31 33 ATOM 32 C LIG 1 -5.577 1.727 0.499 0.00 0.00 +0.082 A ATOM 33 C LIG 1 -5.105 1.160 1.697 0.00 0.00 +0.141 A ATOM 34 C LIG 1 -4.908 1.992 2.806 0.00 0.00 +0.050 A ATOM 35 C LIG 1 -5.173 3.362 2.709 0.00 0.00 +0.042 A ATOM 36 C LIG 1 -5.615 3.902 1.506 0.00 0.00 +0.124 A ATOM 37 F LIG 1 -5.848 5.218 1.420 0.00 0.00 -0.205 F ATOM 38 C LIG 1 -5.805 3.102 0.391 0.00 0.00 +0.055 A BRANCH 32 40 ATOM 39 N LIG 1 -6.882 0.372 -1.144 0.00 0.00 -0.286 N ATOM 40 C LIG 1 -5.666 0.912 -0.719 0.00 0.00 +0.251 C ATOM 41 O LIG 1 -4.617 0.760 -1.345 0.00 0.00 -0.270 OA BRANCH 39 43 ATOM 42 C LIG 1 -8.836 1.732 -0.331 0.00 0.00 +0.028 C ATOM 43 C LIG 1 -8.181 0.355 -0.429 0.00 0.00 +0.070 C ATOM 44 C LIG 1 -8.139 -0.347 0.927 0.00 0.00 +0.028 C ENDBRANCH 39 43 BRANCH 39 45 ATOM 45 C LIG 1 -6.789 -0.492 -2.346 0.00 0.00 +0.221 C BRANCH 45 46 ATOM 46 C LIG 1 -6.495 -1.968 -2.061 0.00 0.00 +0.405 C ATOM 47 F LIG 1 -7.537 -2.547 -1.412 0.00 0.00 -0.169 F ATOM 48 F LIG 1 -5.393 -2.151 -1.305 0.00 0.00 -0.169 F ATOM 49 F LIG 1 -6.320 -2.651 -3.217 0.00 0.00 -0.169 F ENDBRANCH 45 46 ENDBRANCH 39 45 ENDBRANCH 32 40 ENDBRANCH 31 33 ENDBRANCH 1 31 TORSDOF 12