REMARK Name = BDB034622 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.037 0.302 1.439 0.00 0.00 +0.127 A ATOM 2 N LIG 1 -1.313 0.876 2.644 0.00 0.00 -0.238 NA ATOM 3 C LIG 1 -2.618 0.897 3.039 0.00 0.00 +0.145 A ATOM 4 C LIG 1 -3.636 0.347 2.254 0.00 0.00 +0.037 A ATOM 5 C LIG 1 -3.337 -0.243 1.015 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -1.999 -0.260 0.610 0.00 0.00 +0.038 A ENDROOT BRANCH 1 9 ATOM 7 N LIG 1 1.233 0.905 1.954 0.00 0.00 -0.280 N ATOM 8 H LIG 1 0.746 1.257 2.776 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 0.406 0.305 1.023 0.00 0.00 +0.267 C ATOM 10 O LIG 1 0.732 -0.192 -0.048 0.00 0.00 -0.268 OA BRANCH 7 13 ATOM 11 C LIG 1 4.821 0.868 0.793 0.00 0.00 -0.035 A ATOM 12 C LIG 1 3.422 0.660 0.828 0.00 0.00 +0.027 A ATOM 13 C LIG 1 2.624 1.091 1.893 0.00 0.00 +0.034 A ATOM 14 C LIG 1 3.229 1.744 2.968 0.00 0.00 +0.023 A ATOM 15 C LIG 1 4.604 1.961 2.976 0.00 0.00 +0.002 A ATOM 16 C LIG 1 5.385 1.526 1.905 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 5.722 0.347 -0.447 0.00 0.00 +0.049 C ATOM 18 C LIG 1 5.158 0.608 -1.876 0.00 0.00 +0.174 C ATOM 19 O LIG 1 6.407 1.210 -2.301 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 6.844 1.309 -0.930 0.00 0.00 +0.174 C BRANCH 17 21 ATOM 21 C LIG 1 6.158 -1.100 -0.138 0.00 0.00 +0.092 C BRANCH 21 24 ATOM 22 C LIG 1 9.217 -1.763 -0.046 0.00 0.00 +0.151 C ATOM 23 N LIG 1 8.304 -2.074 -1.111 0.00 0.00 -0.320 N ATOM 24 C LIG 1 6.960 -1.805 -1.178 0.00 0.00 +0.134 A ATOM 25 N LIG 1 6.488 -2.340 -2.287 0.00 0.00 -0.135 NA ATOM 26 N LIG 1 7.530 -2.921 -2.967 0.00 0.00 -0.138 NA ATOM 27 C LIG 1 8.614 -2.750 -2.251 0.00 0.00 +0.224 A ENDBRANCH 21 24 ENDBRANCH 17 21 ENDBRANCH 11 17 ENDBRANCH 7 13 ENDBRANCH 1 9 BRANCH 3 28 ATOM 28 C LIG 1 -2.985 1.518 4.382 0.00 0.00 +0.434 C ATOM 29 F LIG 1 -1.968 2.216 4.964 0.00 0.00 -0.164 F ATOM 30 F LIG 1 -3.371 0.585 5.299 0.00 0.00 -0.164 F ATOM 31 F LIG 1 -4.028 2.393 4.286 0.00 0.00 -0.164 F ENDBRANCH 3 28 BRANCH 5 32 ATOM 32 C LIG 1 -4.462 -0.832 0.160 0.00 0.00 +0.087 C BRANCH 32 33 ATOM 33 N LIG 1 -4.934 0.050 -0.914 0.00 0.00 -0.295 NA ATOM 34 C LIG 1 -5.561 1.302 -0.487 0.00 0.00 +0.092 C ATOM 35 C LIG 1 -5.681 2.048 -1.796 0.00 0.00 -0.015 C ATOM 36 C LIG 1 -5.800 3.557 -1.806 0.00 0.00 +0.009 C ATOM 37 C LIG 1 -6.982 2.715 -2.187 0.00 0.00 +0.009 C ATOM 38 C LIG 1 -4.860 1.341 -2.839 0.00 0.00 +0.023 C ATOM 39 C LIG 1 -4.025 0.369 -2.010 0.00 0.00 +0.085 C ENDBRANCH 32 33 BRANCH 32 40 ATOM 40 C LIG 1 -4.101 -2.256 -0.346 0.00 0.00 +0.027 C BRANCH 40 41 ATOM 41 C LIG 1 -5.218 -3.079 -0.942 0.00 0.00 -0.009 C ATOM 42 C LIG 1 -6.205 -3.755 -0.019 0.00 0.00 +0.004 C ATOM 43 C LIG 1 -6.680 -2.694 -0.967 0.00 0.00 +0.004 C ENDBRANCH 40 41 ENDBRANCH 32 40 ENDBRANCH 5 32 TORSDOF 10