REMARK Name = BDB034299 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.794 0.048 0.698 0.00 0.00 -0.298 NA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.583 0.715 -0.598 0.00 0.00 +0.091 C BRANCH 2 4 ATOM 3 C LIG 1 -3.839 1.947 -0.634 0.00 0.00 +0.123 C ATOM 4 C LIG 1 -2.888 0.983 -1.378 0.00 0.00 +0.043 C ATOM 5 C LIG 1 -2.555 1.694 -2.720 0.00 0.00 +0.100 C ATOM 6 C LIG 1 -3.470 2.915 -2.784 0.00 0.00 +0.015 C ATOM 7 C LIG 1 -3.632 3.296 -1.321 0.00 0.00 +0.032 C BRANCH 5 8 ATOM 8 C LIG 1 -2.704 0.779 -3.917 0.00 0.00 +0.393 C ATOM 9 F LIG 1 -1.860 -0.274 -3.807 0.00 0.00 -0.170 F ATOM 10 F LIG 1 -2.391 1.428 -5.060 0.00 0.00 -0.170 F ATOM 11 F LIG 1 -3.953 0.293 -4.042 0.00 0.00 -0.170 F ENDBRANCH 5 8 BRANCH 3 13 ATOM 12 C LIG 1 -5.672 0.582 0.028 0.00 0.00 +0.194 C ATOM 13 O LIG 1 -5.203 1.575 -0.874 0.00 0.00 -0.379 OA ENDBRANCH 3 13 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 14 ATOM 14 C LIG 1 -2.094 -1.389 0.527 0.00 0.00 +0.119 C BRANCH 14 15 ATOM 15 C LIG 1 -2.474 -2.105 1.808 0.00 0.00 -0.033 A ATOM 16 C LIG 1 -3.484 -1.600 2.643 0.00 0.00 +0.005 A ATOM 17 C LIG 1 -3.846 -2.275 3.809 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -3.210 -3.466 4.152 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -2.212 -3.983 3.328 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -1.848 -3.309 2.161 0.00 0.00 +0.005 A ENDBRANCH 14 15 ENDBRANCH 1 14 BRANCH 1 21 ATOM 21 C LIG 1 -0.672 0.299 1.625 0.00 0.00 +0.085 C BRANCH 21 22 ATOM 22 C LIG 1 0.695 -0.278 1.224 0.00 0.00 +0.017 C BRANCH 22 23 ATOM 23 C LIG 1 1.765 0.096 2.258 0.00 0.00 +0.020 C BRANCH 23 24 ATOM 24 C LIG 1 3.125 -0.548 1.975 0.00 0.00 +0.101 C BRANCH 24 25 ATOM 25 N LIG 1 3.753 0.070 0.810 0.00 0.00 -0.343 N ATOM 26 H LIG 1 3.123 0.130 0.014 0.00 0.00 +0.146 HD BRANCH 25 27 ATOM 27 C LIG 1 5.029 -0.354 0.378 0.00 0.00 +0.038 A ATOM 28 C LIG 1 5.574 0.158 -0.836 0.00 0.00 +0.021 A ATOM 29 C LIG 1 6.864 -0.283 -1.224 0.00 0.00 +0.074 A ATOM 30 C LIG 1 7.416 0.176 -2.410 0.00 0.00 +0.048 A ATOM 31 C LIG 1 6.736 1.076 -3.224 0.00 0.00 +0.043 A ATOM 32 C LIG 1 5.482 1.541 -2.859 0.00 0.00 +0.021 A ATOM 33 CL LIG 1 7.457 1.625 -4.687 0.00 0.00 -0.083 Cl ATOM 34 N LIG 1 7.596 -1.129 -0.487 0.00 0.00 -0.255 NA ATOM 35 C LIG 1 7.083 -1.549 0.683 0.00 0.00 +0.113 A ATOM 36 C LIG 1 4.907 1.088 -1.672 0.00 0.00 +0.013 A ATOM 37 C LIG 1 5.835 -1.188 1.155 0.00 0.00 +0.043 A ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 12