REMARK Name = BDB033279 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.213 2.512 2.564 0.00 0.00 +0.167 A ATOM 2 C LIG 1 -4.415 2.135 1.971 0.00 0.00 +0.186 A ATOM 3 C LIG 1 -5.571 2.529 2.606 0.00 0.00 +0.162 A ATOM 4 N LIG 1 -5.583 3.293 3.714 0.00 0.00 -0.240 NA ATOM 5 C LIG 1 -4.378 3.643 4.185 0.00 0.00 +0.223 A ATOM 6 N LIG 1 -3.191 3.291 3.668 0.00 0.00 -0.217 NA ENDROOT BRANCH 1 12 ATOM 7 N LIG 1 2.750 1.133 1.366 0.00 0.00 -0.300 NA ATOM 8 C LIG 1 1.775 1.694 0.422 0.00 0.00 +0.085 C ATOM 9 C LIG 1 0.375 1.082 0.537 0.00 0.00 +0.025 C ATOM 10 C LIG 1 -0.119 1.183 1.986 0.00 0.00 +0.004 C ATOM 11 C LIG 1 -0.697 2.556 2.416 0.00 0.00 +0.115 C ATOM 12 N LIG 1 -1.990 2.061 2.004 0.00 0.00 -0.311 N ATOM 13 C LIG 1 -1.565 0.691 2.197 0.00 0.00 +0.115 C ATOM 14 C LIG 1 0.894 0.576 2.958 0.00 0.00 +0.025 C ATOM 15 C LIG 1 2.260 1.230 2.748 0.00 0.00 +0.085 C BRANCH 7 16 ATOM 16 C LIG 1 3.200 -0.233 1.033 0.00 0.00 +0.116 C BRANCH 16 20 ATOM 17 C LIG 1 6.929 -1.120 -0.389 0.00 0.00 +0.103 C ATOM 18 C LIG 1 6.276 0.141 -0.982 0.00 0.00 +0.180 C ATOM 19 O LIG 1 5.161 0.532 -0.187 0.00 0.00 -0.374 OA ATOM 20 C LIG 1 4.045 -0.368 -0.267 0.00 0.00 +0.132 C ATOM 21 C LIG 1 4.503 -1.829 -0.457 0.00 0.00 +0.034 C ATOM 22 C LIG 1 5.866 -2.071 0.189 0.00 0.00 +0.025 C BRANCH 17 23 ATOM 23 N LIG 1 7.735 -1.869 -1.392 0.00 0.00 -0.175 NA ATOM 24 H LIG 1 7.172 -2.277 -2.140 0.00 0.00 +0.149 HD BRANCH 23 25 ATOM 25 S LIG 1 9.003 -1.043 -2.098 0.00 0.00 +0.095 S ATOM 26 O LIG 1 8.525 -0.546 -3.364 0.00 0.00 -0.141 OA ATOM 27 O LIG 1 9.645 -0.200 -1.122 0.00 0.00 -0.141 OA BRANCH 25 29 ATOM 28 C LIG 1 10.586 -3.023 -1.265 0.00 0.00 +0.129 C ATOM 29 N LIG 1 10.003 -2.341 -2.427 0.00 0.00 -0.183 NA ATOM 30 H LIG 1 10.715 -2.037 -3.092 0.00 0.00 +0.149 HD ENDBRANCH 25 29 ENDBRANCH 23 25 ENDBRANCH 17 23 ENDBRANCH 16 20 ENDBRANCH 7 16 ENDBRANCH 1 12 BRANCH 2 31 ATOM 31 O LIG 1 -4.491 1.392 0.824 0.00 0.00 -0.450 OA BRANCH 31 32 ATOM 32 C LIG 1 -4.194 2.040 -0.360 0.00 0.00 +0.141 A ATOM 33 C LIG 1 -3.650 1.281 -1.411 0.00 0.00 +0.082 A ATOM 34 C LIG 1 -3.311 1.882 -2.630 0.00 0.00 +0.055 A ATOM 35 C LIG 1 -3.560 3.236 -2.809 0.00 0.00 +0.124 A ATOM 36 F LIG 1 -3.251 3.815 -3.976 0.00 0.00 -0.205 F ATOM 37 C LIG 1 -4.141 3.995 -1.801 0.00 0.00 +0.042 A ATOM 38 C LIG 1 -4.460 3.401 -0.576 0.00 0.00 +0.050 A BRANCH 33 39 ATOM 39 C LIG 1 -3.338 -0.154 -1.264 0.00 0.00 +0.251 C ATOM 40 N LIG 1 -4.388 -1.078 -1.101 0.00 0.00 -0.291 N ATOM 41 O LIG 1 -2.150 -0.464 -1.336 0.00 0.00 -0.270 OA BRANCH 40 42 ATOM 42 C LIG 1 -5.834 -0.699 -1.231 0.00 0.00 +0.088 C ATOM 43 C LIG 1 -6.740 -1.599 -2.097 0.00 0.00 +0.098 C ATOM 44 C LIG 1 -7.853 -1.359 -1.048 0.00 0.00 +0.252 C ATOM 45 F LIG 1 -8.625 -2.429 -0.762 0.00 0.00 -0.206 F ATOM 46 F LIG 1 -8.687 -0.327 -1.315 0.00 0.00 -0.206 F ATOM 47 C LIG 1 -6.733 -1.048 -0.027 0.00 0.00 +0.098 C ENDBRANCH 40 42 BRANCH 40 48 ATOM 48 C LIG 1 -4.030 -2.503 -0.897 0.00 0.00 +0.070 C ATOM 49 C LIG 1 -3.169 -2.721 0.350 0.00 0.00 +0.028 C ATOM 50 C LIG 1 -3.392 -3.124 -2.144 0.00 0.00 +0.028 C ENDBRANCH 40 48 ENDBRANCH 33 39 ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 11