REMARK Name = BDB040030 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.352 -0.870 -0.610 0.00 0.00 -0.032 A ATOM 2 C LIG 1 2.794 -1.454 0.555 0.00 0.00 +0.017 A ATOM 3 C LIG 1 1.461 -1.217 0.939 0.00 0.00 +0.061 A ATOM 4 C LIG 1 0.704 -0.379 0.126 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -0.714 0.066 0.272 0.00 0.00 +0.150 C ATOM 6 N LIG 1 -0.924 0.933 -0.880 0.00 0.00 -0.263 N ATOM 7 C LIG 1 0.231 1.020 -1.666 0.00 0.00 +0.251 C ATOM 8 O LIG 1 0.459 1.626 -2.697 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 1.253 0.188 -1.018 0.00 0.00 +0.043 A ATOM 10 C LIG 1 2.559 -0.038 -1.413 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -2.165 1.586 -1.122 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -3.259 1.392 -0.256 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -4.516 2.023 -0.431 0.00 0.00 -0.032 A ATOM 14 C LIG 1 -4.640 2.857 -1.556 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -3.576 3.066 -2.430 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -2.350 2.438 -2.211 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 -5.756 1.773 0.597 0.00 0.00 +0.080 C ATOM 18 C LIG 1 -5.410 1.780 2.106 0.00 0.00 +0.177 C ATOM 19 O LIG 1 -6.214 2.949 2.357 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 -6.586 3.037 0.964 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 -6.518 0.520 0.139 0.00 0.00 +0.248 C ATOM 22 F LIG 1 -5.661 -0.541 0.281 0.00 0.00 -0.236 F BRANCH 21 23 ATOM 23 C LIG 1 -7.820 0.224 0.805 0.00 0.00 +0.168 A ATOM 24 N LIG 1 -8.064 -0.808 1.675 0.00 0.00 -0.318 N ATOM 25 C LIG 1 -7.160 -1.836 2.122 0.00 0.00 +0.151 C ATOM 26 C LIG 1 -9.382 -0.722 2.006 0.00 0.00 +0.224 A ATOM 27 N LIG 1 -9.926 0.297 1.385 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 -8.951 0.881 0.617 0.00 0.00 -0.132 NA ENDBRANCH 21 23 ENDBRANCH 17 21 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 29 ATOM 29 C LIG 1 0.875 -1.824 2.185 0.00 0.00 +0.418 C ATOM 30 F LIG 1 -0.275 -2.510 1.929 0.00 0.00 -0.166 F ATOM 31 F LIG 1 1.702 -2.699 2.820 0.00 0.00 -0.166 F ATOM 32 F LIG 1 0.538 -0.879 3.107 0.00 0.00 -0.166 F ENDBRANCH 3 29 BRANCH 1 33 ATOM 33 C LIG 1 4.797 -1.148 -0.987 0.00 0.00 +0.120 C BRANCH 33 35 ATOM 34 C LIG 1 7.152 -1.144 -0.222 0.00 0.00 +0.083 C ATOM 35 N LIG 1 5.743 -0.788 0.085 0.00 0.00 -0.293 NA ATOM 36 C LIG 1 5.810 0.672 0.300 0.00 0.00 +0.085 C ATOM 37 C LIG 1 6.797 1.202 -0.728 0.00 0.00 +0.017 C ATOM 38 C LIG 1 7.691 0.018 -1.065 0.00 0.00 +0.022 C BRANCH 34 39 ATOM 39 C LIG 1 7.438 -2.518 -0.860 0.00 0.00 +0.178 C BRANCH 39 41 ATOM 40 C LIG 1 9.459 -3.297 0.121 0.00 0.00 +0.194 C ATOM 41 O LIG 1 8.842 -2.739 -1.032 0.00 0.00 -0.381 OA ENDBRANCH 39 41 ENDBRANCH 34 39 ENDBRANCH 33 35 ENDBRANCH 1 33 TORSDOF 9