REMARK Name = BDB033263 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.967 -0.208 2.299 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -2.029 0.779 2.779 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -1.000 0.171 1.798 0.00 0.00 +0.004 C ATOM 4 C LIG 1 -0.152 -0.984 2.357 0.00 0.00 +0.025 C ATOM 5 C LIG 1 1.275 -0.501 2.602 0.00 0.00 +0.085 C ATOM 6 N LIG 1 1.935 -0.128 1.339 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 1.040 0.567 0.398 0.00 0.00 +0.085 C ATOM 8 C LIG 1 -0.157 1.230 1.078 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -2.264 -0.301 1.040 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -5.092 0.945 1.762 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -4.363 -0.042 2.425 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -4.964 -0.907 3.276 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -6.284 -0.781 3.459 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -7.071 0.140 2.893 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -6.441 0.997 2.065 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -4.456 1.830 0.926 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -5.654 1.790 -1.203 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -5.201 2.449 -0.049 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -5.445 3.817 0.113 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -6.169 4.512 -0.856 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -6.623 3.843 -1.990 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -7.308 4.520 -2.918 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -6.365 2.492 -2.182 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -6.322 -0.581 -1.479 0.00 0.00 -0.298 N ATOM 25 C LIG 1 -5.308 0.382 -1.466 0.00 0.00 +0.250 C ATOM 26 O LIG 1 -4.127 0.140 -1.700 0.00 0.00 -0.270 OA ATOM 27 C LIG 1 -7.685 -0.338 -1.009 0.00 0.00 +0.132 C BRANCH 24 29 ATOM 28 C LIG 1 -6.980 -2.784 -2.492 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -5.920 -1.978 -1.741 0.00 0.00 +0.070 C ATOM 30 C LIG 1 -5.519 -2.684 -0.444 0.00 0.00 +0.028 C ENDBRANCH 24 29 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 31 ATOM 31 C LIG 1 3.184 0.605 1.604 0.00 0.00 +0.116 C BRANCH 31 32 ATOM 32 C LIG 1 4.201 0.577 0.437 0.00 0.00 +0.132 C ATOM 33 O LIG 1 5.324 1.384 0.830 0.00 0.00 -0.374 OA ATOM 34 C LIG 1 6.362 1.390 -0.153 0.00 0.00 +0.180 C ATOM 35 C LIG 1 6.984 -0.006 -0.332 0.00 0.00 +0.103 C ATOM 36 C LIG 1 6.125 -1.087 0.334 0.00 0.00 +0.025 C ATOM 37 C LIG 1 4.639 -0.854 0.077 0.00 0.00 +0.034 C BRANCH 35 38 ATOM 38 N LIG 1 7.125 -0.351 -1.770 0.00 0.00 -0.174 NA ATOM 39 H LIG 1 6.276 -0.202 -2.314 0.00 0.00 +0.149 HD BRANCH 38 40 ATOM 40 S LIG 1 8.417 0.299 -2.616 0.00 0.00 +0.097 S ATOM 41 O LIG 1 8.694 1.605 -2.072 0.00 0.00 -0.141 OA ATOM 42 O LIG 1 8.108 0.100 -4.010 0.00 0.00 -0.141 OA BRANCH 40 43 ATOM 43 N LIG 1 9.633 -0.735 -2.198 0.00 0.00 -0.167 NA ATOM 44 C LIG 1 10.576 -0.710 -1.064 0.00 0.00 +0.112 C ATOM 45 C LIG 1 10.919 -2.186 -1.334 0.00 0.00 +0.034 C ATOM 46 C LIG 1 9.645 -2.214 -2.197 0.00 0.00 +0.112 C ENDBRANCH 40 43 ENDBRANCH 38 40 ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 6 31 TORSDOF 10