REMARK Name = BDB033159 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.440 -2.044 1.150 0.00 0.00 +0.186 A ATOM 2 C LIG 1 -3.254 -2.358 1.805 0.00 0.00 +0.167 A ATOM 3 N LIG 1 -3.251 -3.197 2.866 0.00 0.00 -0.217 NA ATOM 4 C LIG 1 -4.434 -3.678 3.278 0.00 0.00 +0.223 A ATOM 5 N LIG 1 -5.628 -3.408 2.736 0.00 0.00 -0.240 NA ATOM 6 C LIG 1 -5.599 -2.581 1.676 0.00 0.00 +0.162 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -2.009 -1.857 1.373 0.00 0.00 -0.311 N ATOM 8 C LIG 1 -0.830 -1.812 2.192 0.00 0.00 +0.115 C ATOM 9 C LIG 1 -0.253 -0.795 1.177 0.00 0.00 +0.004 C ATOM 10 C LIG 1 0.442 0.397 1.845 0.00 0.00 +0.025 C ATOM 11 C LIG 1 1.457 1.014 0.886 0.00 0.00 +0.085 C ATOM 12 N LIG 1 2.544 0.065 0.591 0.00 0.00 -0.300 NA ATOM 13 C LIG 1 2.072 -1.316 0.386 0.00 0.00 +0.085 C ATOM 14 C LIG 1 0.585 -1.411 0.043 0.00 0.00 +0.025 C ATOM 15 C LIG 1 -1.738 -0.574 0.790 0.00 0.00 +0.115 C BRANCH 12 16 ATOM 16 C LIG 1 3.379 0.561 -0.516 0.00 0.00 +0.116 C BRANCH 16 17 ATOM 17 C LIG 1 4.787 -0.081 -0.601 0.00 0.00 +0.132 C ATOM 18 O LIG 1 5.487 0.474 -1.731 0.00 0.00 -0.374 OA ATOM 19 C LIG 1 6.440 1.480 -1.379 0.00 0.00 +0.180 C ATOM 20 C LIG 1 7.595 0.866 -0.565 0.00 0.00 +0.102 C ATOM 21 C LIG 1 7.066 -0.135 0.473 0.00 0.00 +0.025 C ATOM 22 C LIG 1 5.573 0.048 0.715 0.00 0.00 +0.034 C BRANCH 20 23 ATOM 23 N LIG 1 8.508 0.175 -1.509 0.00 0.00 -0.189 NA ATOM 24 H LIG 1 8.095 -0.636 -1.976 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 S LIG 1 10.094 -0.117 -1.044 0.00 0.00 +0.033 S ATOM 26 O LIG 1 10.083 -0.547 0.337 0.00 0.00 -0.158 OA ATOM 27 O LIG 1 10.668 -0.942 -2.084 0.00 0.00 -0.158 OA BRANCH 25 28 ATOM 28 C LIG 1 10.948 1.482 -1.146 0.00 0.00 +0.148 C ATOM 29 C LIG 1 12.267 1.515 -0.420 0.00 0.00 +0.029 C ATOM 30 C LIG 1 11.075 2.239 0.148 0.00 0.00 +0.029 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 -4.466 -1.182 0.090 0.00 0.00 -0.450 OA BRANCH 31 33 ATOM 32 C LIG 1 -5.439 -0.664 -2.018 0.00 0.00 +0.082 A ATOM 33 C LIG 1 -4.949 -1.630 -1.121 0.00 0.00 +0.141 A ATOM 34 C LIG 1 -4.891 -2.971 -1.526 0.00 0.00 +0.050 A ATOM 35 C LIG 1 -5.339 -3.336 -2.798 0.00 0.00 +0.042 A ATOM 36 C LIG 1 -5.816 -2.363 -3.671 0.00 0.00 +0.124 A ATOM 37 F LIG 1 -6.230 -2.723 -4.893 0.00 0.00 -0.205 F ATOM 38 C LIG 1 -5.860 -1.028 -3.301 0.00 0.00 +0.055 A BRANCH 32 42 ATOM 39 C LIG 1 -8.506 1.077 -1.273 0.00 0.00 +0.030 C ATOM 40 C LIG 1 -7.475 0.575 -0.250 0.00 0.00 +0.099 C ATOM 41 N LIG 1 -6.138 1.169 -0.506 0.00 0.00 -0.287 N ATOM 42 C LIG 1 -5.453 0.775 -1.667 0.00 0.00 +0.251 C ATOM 43 O LIG 1 -4.851 1.540 -2.414 0.00 0.00 -0.270 OA ATOM 44 C LIG 1 -5.970 2.567 -0.032 0.00 0.00 +0.099 C ATOM 45 C LIG 1 -4.499 2.990 0.109 0.00 0.00 +0.030 C ATOM 46 C LIG 1 -6.632 2.789 1.352 0.00 0.00 +0.182 C ATOM 47 O LIG 1 -7.967 2.279 1.421 0.00 0.00 -0.376 OA ATOM 48 C LIG 1 -7.954 0.870 1.178 0.00 0.00 +0.182 C ENDBRANCH 32 42 ENDBRANCH 31 33 ENDBRANCH 1 31 TORSDOF 9