REMARK Name = BDB041576 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.806 -0.573 -1.009 0.00 0.00 +0.130 A ATOM 2 N LIG 1 -2.547 0.465 -1.451 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -3.882 0.424 -1.302 0.00 0.00 +0.121 A ATOM 4 C LIG 1 -4.519 -0.654 -0.696 0.00 0.00 +0.048 A ATOM 5 C LIG 1 -3.787 -1.758 -0.231 0.00 0.00 -0.030 A ATOM 6 C LIG 1 -2.395 -1.681 -0.407 0.00 0.00 +0.048 A ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.211 -0.528 -1.450 0.00 0.00 -0.032 A ATOM 8 C LIG 1 3.971 0.699 -2.115 0.00 0.00 +0.017 A ATOM 9 C LIG 1 2.667 1.198 -2.302 0.00 0.00 +0.061 A ATOM 10 C LIG 1 1.615 0.432 -1.808 0.00 0.00 -0.006 A ATOM 11 C LIG 1 0.142 0.698 -1.844 0.00 0.00 +0.151 C ATOM 12 N LIG 1 -0.413 -0.465 -1.173 0.00 0.00 -0.248 N ATOM 13 C LIG 1 0.566 -1.351 -0.748 0.00 0.00 +0.253 C ATOM 14 O LIG 1 0.475 -2.404 -0.145 0.00 0.00 -0.270 OA ATOM 15 C LIG 1 1.855 -0.775 -1.158 0.00 0.00 +0.043 A ATOM 16 C LIG 1 3.128 -1.276 -0.964 0.00 0.00 +0.018 A BRANCH 9 17 ATOM 17 C LIG 1 2.410 2.506 -3.002 0.00 0.00 +0.418 C ATOM 18 F LIG 1 1.628 2.354 -4.106 0.00 0.00 -0.166 F ATOM 19 F LIG 1 3.541 3.133 -3.424 0.00 0.00 -0.166 F ATOM 20 F LIG 1 1.759 3.397 -2.205 0.00 0.00 -0.166 F ENDBRANCH 9 17 BRANCH 7 21 ATOM 21 C LIG 1 5.627 -1.032 -1.250 0.00 0.00 +0.119 C BRANCH 21 25 ATOM 22 C LIG 1 6.746 1.552 2.848 0.00 0.00 +0.009 C ATOM 23 C LIG 1 7.080 0.358 1.956 0.00 0.00 +0.000 C ATOM 24 C LIG 1 6.090 0.256 0.777 0.00 0.00 +0.088 C ATOM 25 N LIG 1 6.014 -1.084 0.165 0.00 0.00 -0.298 NA ATOM 26 C LIG 1 7.245 -1.849 0.360 0.00 0.00 +0.085 C ATOM 27 C LIG 1 7.465 -2.129 1.852 0.00 0.00 +0.016 C ATOM 28 C LIG 1 7.100 -0.946 2.752 0.00 0.00 +0.006 C ENDBRANCH 21 25 ENDBRANCH 7 21 ENDBRANCH 1 12 BRANCH 5 29 ATOM 29 C LIG 1 -4.488 -3.004 0.502 0.00 0.00 +0.049 C ATOM 30 C LIG 1 -5.809 -3.566 -0.090 0.00 0.00 +0.174 C ATOM 31 O LIG 1 -5.301 -4.923 -0.029 0.00 0.00 -0.378 OA ATOM 32 C LIG 1 -3.956 -4.419 0.143 0.00 0.00 +0.174 C BRANCH 29 33 ATOM 33 C LIG 1 -4.533 -2.794 2.030 0.00 0.00 +0.092 C BRANCH 33 34 ATOM 34 C LIG 1 -5.299 -1.570 2.405 0.00 0.00 +0.134 A ATOM 35 N LIG 1 -4.771 -0.439 2.973 0.00 0.00 -0.320 N ATOM 36 C LIG 1 -3.406 -0.199 3.356 0.00 0.00 +0.151 C ATOM 37 C LIG 1 -5.799 0.444 3.087 0.00 0.00 +0.224 A ATOM 38 N LIG 1 -6.899 -0.102 2.625 0.00 0.00 -0.138 NA ATOM 39 N LIG 1 -6.586 -1.371 2.201 0.00 0.00 -0.135 NA ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 5 29 BRANCH 3 40 ATOM 40 N LIG 1 -4.660 1.541 -1.682 0.00 0.00 -0.326 N ATOM 41 H LIG 1 -5.499 1.208 -2.152 0.00 0.00 +0.148 HD BRANCH 40 42 ATOM 42 C LIG 1 -4.085 2.676 -2.338 0.00 0.00 +0.074 C ATOM 43 C LIG 1 -5.066 3.870 -2.393 0.00 0.00 +0.040 C ATOM 44 C LIG 1 -3.855 4.784 -2.074 0.00 0.00 +0.095 C ATOM 45 C LIG 1 -3.205 3.546 -1.408 0.00 0.00 +0.040 C BRANCH 44 46 ATOM 46 C LIG 1 -4.120 5.902 -1.198 0.00 0.00 +0.066 C ATOM 47 N LIG 1 -4.328 6.803 -0.498 0.00 0.00 -0.196 NA ENDBRANCH 44 46 ENDBRANCH 40 42 ENDBRANCH 3 40 TORSDOF 10