REMARK Name = BDB041541 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.067 -0.060 -0.722 0.00 0.00 +0.130 A ATOM 2 N LIG 1 -1.584 1.075 -0.227 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -2.872 1.134 0.151 0.00 0.00 +0.124 A ATOM 4 C LIG 1 -3.699 0.020 0.016 0.00 0.00 +0.048 A ATOM 5 C LIG 1 -3.218 -1.194 -0.504 0.00 0.00 -0.030 A ATOM 6 C LIG 1 -1.855 -1.202 -0.856 0.00 0.00 +0.048 A ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.759 0.660 -2.127 0.00 0.00 -0.032 A ATOM 8 C LIG 1 4.663 -0.702 -2.506 0.00 0.00 +0.017 A ATOM 9 C LIG 1 3.461 -1.427 -2.384 0.00 0.00 +0.061 A ATOM 10 C LIG 1 2.357 -0.748 -1.878 0.00 0.00 -0.006 A ATOM 11 C LIG 1 0.964 -1.233 -1.637 0.00 0.00 +0.151 C ATOM 12 N LIG 1 0.293 -0.068 -1.097 0.00 0.00 -0.248 N ATOM 13 C LIG 1 1.145 1.034 -1.006 0.00 0.00 +0.253 C ATOM 14 O LIG 1 0.970 2.172 -0.611 0.00 0.00 -0.270 OA ATOM 15 C LIG 1 2.452 0.589 -1.509 0.00 0.00 +0.043 A ATOM 16 C LIG 1 3.624 1.314 -1.625 0.00 0.00 +0.018 A BRANCH 9 17 ATOM 17 C LIG 1 3.365 -2.873 -2.787 0.00 0.00 +0.418 C ATOM 18 F LIG 1 4.548 -3.418 -3.175 0.00 0.00 -0.166 F ATOM 19 F LIG 1 2.501 -3.060 -3.822 0.00 0.00 -0.166 F ATOM 20 F LIG 1 2.901 -3.657 -1.773 0.00 0.00 -0.166 F ENDBRANCH 9 17 BRANCH 7 21 ATOM 21 C LIG 1 6.074 1.404 -2.268 0.00 0.00 +0.119 C BRANCH 21 25 ATOM 22 C LIG 1 6.714 1.087 2.350 0.00 0.00 +0.009 C ATOM 23 C LIG 1 7.421 1.947 1.297 0.00 0.00 +0.000 C ATOM 24 C LIG 1 6.551 2.138 0.033 0.00 0.00 +0.088 C ATOM 25 N LIG 1 6.986 1.345 -1.123 0.00 0.00 -0.298 NA ATOM 26 C LIG 1 7.442 0.011 -0.763 0.00 0.00 +0.085 C ATOM 27 C LIG 1 8.692 0.081 0.123 0.00 0.00 +0.016 C ATOM 28 C LIG 1 8.793 1.371 0.939 0.00 0.00 +0.006 C ENDBRANCH 21 25 ENDBRANCH 7 21 ENDBRANCH 1 12 BRANCH 3 29 ATOM 29 N LIG 1 -3.387 2.339 0.660 0.00 0.00 -0.313 N ATOM 30 C LIG 1 -3.994 2.202 2.000 0.00 0.00 +0.122 C ATOM 31 C LIG 1 -4.081 3.568 2.729 0.00 0.00 +0.104 C ATOM 32 N LIG 1 -4.275 4.745 1.853 0.00 0.00 -0.287 NA ATOM 33 C LIG 1 -3.131 4.811 0.903 0.00 0.00 +0.104 C ATOM 34 C LIG 1 -2.435 3.466 0.550 0.00 0.00 +0.122 C BRANCH 32 35 ATOM 35 C LIG 1 -5.546 4.673 1.090 0.00 0.00 +0.204 C BRANCH 35 36 ATOM 36 C LIG 1 -6.760 4.589 1.934 0.00 0.00 +0.078 C ATOM 37 N LIG 1 -7.713 4.480 2.590 0.00 0.00 -0.195 NA ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 3 29 BRANCH 5 38 ATOM 38 C LIG 1 -4.163 -2.515 -0.656 0.00 0.00 +0.049 C ATOM 39 C LIG 1 -5.595 -2.272 -1.226 0.00 0.00 +0.174 C ATOM 40 O LIG 1 -5.176 -2.682 -2.549 0.00 0.00 -0.378 OA ATOM 41 C LIG 1 -3.999 -3.319 -1.988 0.00 0.00 +0.174 C BRANCH 38 42 ATOM 42 C LIG 1 -4.083 -3.287 0.673 0.00 0.00 +0.092 C BRANCH 42 43 ATOM 43 C LIG 1 -4.808 -4.585 0.733 0.00 0.00 +0.134 A ATOM 44 N LIG 1 -5.978 -4.823 1.409 0.00 0.00 -0.320 N ATOM 45 C LIG 1 -6.753 -3.897 2.190 0.00 0.00 +0.151 C ATOM 46 C LIG 1 -6.268 -6.138 1.214 0.00 0.00 +0.224 A ATOM 47 N LIG 1 -5.332 -6.687 0.478 0.00 0.00 -0.138 NA ATOM 48 N LIG 1 -4.407 -5.715 0.187 0.00 0.00 -0.135 NA ENDBRANCH 42 43 ENDBRANCH 38 42 ENDBRANCH 5 38 TORSDOF 10