REMARK Name = BDB040168 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.248 -2.264 0.177 0.00 0.00 -0.030 A ATOM 2 C LIG 1 -1.882 -2.095 -0.119 0.00 0.00 +0.048 A ATOM 3 C LIG 1 -1.234 -0.871 0.057 0.00 0.00 +0.130 A ATOM 4 N LIG 1 -1.903 0.200 0.509 0.00 0.00 -0.217 NA ATOM 5 C LIG 1 -3.201 0.092 0.816 0.00 0.00 +0.121 A ATOM 6 C LIG 1 -3.881 -1.115 0.679 0.00 0.00 +0.048 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.143 -0.741 -0.224 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.887 0.423 -0.032 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.586 1.522 0.392 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.261 0.111 -0.454 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.377 0.931 -0.456 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.588 0.397 -0.917 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.638 -0.953 -1.336 0.00 0.00 +0.017 A ATOM 14 C LIG 1 3.495 -1.777 -1.327 0.00 0.00 +0.061 A ATOM 15 C LIG 1 2.306 -1.212 -0.878 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.948 -1.823 -0.749 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 3.549 -3.212 -1.771 0.00 0.00 +0.418 C ATOM 18 F LIG 1 3.231 -4.070 -0.769 0.00 0.00 -0.166 F ATOM 19 F LIG 1 2.672 -3.477 -2.777 0.00 0.00 -0.166 F ATOM 20 F LIG 1 4.770 -3.597 -2.224 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 5.841 1.246 -0.931 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 6.485 1.223 0.382 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 6.682 0.262 0.638 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 7.681 2.079 0.434 0.00 0.00 +0.017 C ATOM 25 C LIG 1 7.269 3.576 0.461 0.00 0.00 +0.022 C ATOM 26 C LIG 1 8.218 3.754 1.664 0.00 0.00 +0.004 C ATOM 27 C LIG 1 8.046 2.246 1.941 0.00 0.00 +0.022 C ATOM 28 C LIG 1 8.825 1.636 -0.461 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 29 ATOM 29 C LIG 1 -4.000 -3.699 -0.006 0.00 0.00 +0.049 C ATOM 30 C LIG 1 -3.361 -4.772 -0.931 0.00 0.00 +0.174 C ATOM 31 O LIG 1 -2.771 -5.450 0.208 0.00 0.00 -0.378 OA ATOM 32 C LIG 1 -3.661 -4.736 1.101 0.00 0.00 +0.174 C BRANCH 29 33 ATOM 33 C LIG 1 -5.512 -3.570 -0.251 0.00 0.00 +0.092 C BRANCH 33 36 ATOM 34 C LIG 1 -7.707 -1.407 -0.749 0.00 0.00 +0.151 C ATOM 35 N LIG 1 -6.807 -1.949 -1.725 0.00 0.00 -0.320 N ATOM 36 C LIG 1 -5.832 -2.889 -1.538 0.00 0.00 +0.134 A ATOM 37 N LIG 1 -5.232 -3.094 -2.692 0.00 0.00 -0.135 NA ATOM 38 N LIG 1 -5.815 -2.287 -3.636 0.00 0.00 -0.138 NA ATOM 39 C LIG 1 -6.765 -1.611 -3.041 0.00 0.00 +0.224 A ENDBRANCH 33 36 ENDBRANCH 29 33 ENDBRANCH 1 29 BRANCH 5 40 ATOM 40 N LIG 1 -3.936 1.210 1.267 0.00 0.00 -0.326 N ATOM 41 H LIG 1 -4.316 0.976 2.178 0.00 0.00 +0.148 HD BRANCH 40 42 ATOM 42 C LIG 1 -3.166 2.459 1.333 0.00 0.00 +0.072 C ATOM 43 C LIG 1 -2.882 3.051 -0.062 0.00 0.00 +0.022 C ATOM 44 C LIG 1 -3.677 4.345 -0.152 0.00 0.00 +0.002 C ATOM 45 C LIG 1 -3.758 4.815 1.287 0.00 0.00 +0.002 C ATOM 46 C LIG 1 -4.009 3.526 2.051 0.00 0.00 +0.022 C ENDBRANCH 40 42 ENDBRANCH 5 40 TORSDOF 10