REMARK Name = BDB033148 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.482 0.054 0.831 0.00 0.00 -0.300 NA ATOM 2 C LIG 1 1.398 0.929 1.308 0.00 0.00 +0.085 C ATOM 3 C LIG 1 0.117 0.136 1.550 0.00 0.00 +0.025 C ATOM 4 C LIG 1 -0.401 -0.430 0.222 0.00 0.00 +0.004 C ATOM 5 C LIG 1 -1.323 -1.653 0.410 0.00 0.00 +0.115 C ATOM 6 N LIG 1 -2.311 -0.999 -0.399 0.00 0.00 -0.311 N ATOM 7 C LIG 1 -1.645 0.272 -0.364 0.00 0.00 +0.115 C ATOM 8 C LIG 1 0.716 -0.621 -0.818 0.00 0.00 +0.025 C ATOM 9 C LIG 1 2.023 -0.981 -0.113 0.00 0.00 +0.085 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -2.938 -1.562 -1.538 0.00 0.00 +0.167 A ATOM 11 C LIG 1 -3.844 -0.814 -2.295 0.00 0.00 +0.186 A ATOM 12 C LIG 1 -4.372 -1.453 -3.402 0.00 0.00 +0.162 A ATOM 13 N LIG 1 -4.076 -2.720 -3.754 0.00 0.00 -0.240 NA ATOM 14 C LIG 1 -3.233 -3.360 -2.937 0.00 0.00 +0.223 A ATOM 15 N LIG 1 -2.647 -2.845 -1.848 0.00 0.00 -0.217 NA BRANCH 11 16 ATOM 16 O LIG 1 -4.126 0.473 -1.903 0.00 0.00 -0.450 OA BRANCH 16 17 ATOM 17 C LIG 1 -5.207 1.113 -2.452 0.00 0.00 +0.141 A ATOM 18 C LIG 1 -6.532 0.818 -2.097 0.00 0.00 +0.082 A ATOM 19 C LIG 1 -7.587 1.520 -2.691 0.00 0.00 +0.055 A ATOM 20 C LIG 1 -7.304 2.543 -3.586 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -8.310 3.227 -4.145 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -5.991 2.875 -3.909 0.00 0.00 +0.042 A ATOM 23 C LIG 1 -4.937 2.161 -3.338 0.00 0.00 +0.050 A BRANCH 18 24 ATOM 24 C LIG 1 -6.876 -0.284 -1.177 0.00 0.00 +0.251 C ATOM 25 N LIG 1 -6.369 -0.276 0.133 0.00 0.00 -0.292 N ATOM 26 O LIG 1 -7.599 -1.165 -1.641 0.00 0.00 -0.270 OA BRANCH 25 27 ATOM 27 C LIG 1 -6.658 -1.438 0.960 0.00 0.00 +0.077 C ATOM 28 C LIG 1 -5.556 -2.245 1.603 0.00 0.00 +0.024 C ATOM 29 C LIG 1 -6.349 -2.840 0.487 0.00 0.00 +0.024 C ENDBRANCH 25 27 BRANCH 25 30 ATOM 30 C LIG 1 -6.078 0.998 0.838 0.00 0.00 +0.070 C ATOM 31 C LIG 1 -5.074 0.863 1.983 0.00 0.00 +0.028 C ATOM 32 C LIG 1 -7.371 1.649 1.343 0.00 0.00 +0.028 C ENDBRANCH 25 30 ENDBRANCH 18 24 ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 6 10 BRANCH 1 33 ATOM 33 C LIG 1 3.606 0.854 0.318 0.00 0.00 +0.116 C BRANCH 33 37 ATOM 34 C LIG 1 7.690 0.422 1.318 0.00 0.00 +0.102 C ATOM 35 C LIG 1 6.820 1.539 0.712 0.00 0.00 +0.180 C ATOM 36 O LIG 1 5.955 1.003 -0.292 0.00 0.00 -0.374 OA ATOM 37 C LIG 1 4.957 0.102 0.227 0.00 0.00 +0.132 C ATOM 38 C LIG 1 5.363 -0.542 1.564 0.00 0.00 +0.034 C ATOM 39 C LIG 1 6.857 -0.841 1.591 0.00 0.00 +0.025 C BRANCH 34 40 ATOM 40 N LIG 1 8.768 0.101 0.350 0.00 0.00 -0.189 NA ATOM 41 H LIG 1 8.437 -0.240 -0.558 0.00 0.00 +0.148 HD BRANCH 40 42 ATOM 42 S LIG 1 10.128 -0.724 0.878 0.00 0.00 +0.029 S ATOM 43 O LIG 1 10.451 -1.650 -0.185 0.00 0.00 -0.158 OA ATOM 44 O LIG 1 9.912 -1.172 2.235 0.00 0.00 -0.158 OA BRANCH 42 46 ATOM 45 C LIG 1 11.067 1.697 1.826 0.00 0.00 +0.029 C ATOM 46 C LIG 1 11.372 0.560 0.873 0.00 0.00 +0.181 C ENDBRANCH 42 46 ENDBRANCH 40 42 ENDBRANCH 34 40 ENDBRANCH 33 37 ENDBRANCH 1 33 TORSDOF 11