REMARK Name = BDB040838 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 6.952 0.685 0.376 0.00 0.00 -0.282 N ATOM 2 C LIG 1 7.012 0.362 1.722 0.00 0.00 +0.248 C ATOM 3 O LIG 1 7.861 -0.278 2.310 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 5.815 0.929 2.349 0.00 0.00 +0.045 A ATOM 5 C LIG 1 5.021 1.498 1.349 0.00 0.00 -0.015 A ATOM 6 C LIG 1 3.813 2.110 1.669 0.00 0.00 -0.039 A ATOM 7 C LIG 1 3.446 2.128 3.027 0.00 0.00 +0.042 A ATOM 8 C LIG 1 4.265 1.545 4.008 0.00 0.00 +0.124 A ATOM 9 F LIG 1 3.872 1.583 5.288 0.00 0.00 -0.205 F ATOM 10 C LIG 1 5.466 0.932 3.684 0.00 0.00 +0.051 A ATOM 11 C LIG 1 5.681 1.301 0.022 0.00 0.00 +0.145 C ENDROOT BRANCH 1 18 ATOM 12 O LIG 1 10.505 -2.532 -2.343 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 9.746 -1.757 -1.768 0.00 0.00 +0.219 C ATOM 14 N LIG 1 8.464 -2.129 -1.450 0.00 0.00 -0.255 N ATOM 15 H LIG 1 8.207 -3.077 -1.686 0.00 0.00 +0.158 HD ATOM 16 C LIG 1 7.454 -1.338 -0.954 0.00 0.00 +0.240 C ATOM 17 O LIG 1 6.305 -1.773 -0.878 0.00 0.00 -0.273 OA ATOM 18 C LIG 1 7.829 0.120 -0.644 0.00 0.00 +0.163 C ATOM 19 C LIG 1 9.316 0.232 -0.311 0.00 0.00 +0.041 C ATOM 20 C LIG 1 10.134 -0.329 -1.464 0.00 0.00 +0.098 C ENDBRANCH 1 18 BRANCH 6 21 ATOM 21 C LIG 1 2.914 2.719 0.625 0.00 0.00 +0.035 C BRANCH 21 22 ATOM 22 C LIG 1 2.065 1.697 -0.140 0.00 0.00 +0.005 C BRANCH 22 23 ATOM 23 C LIG 1 0.996 1.028 0.729 0.00 0.00 +0.000 C BRANCH 23 24 ATOM 24 C LIG 1 0.115 0.090 -0.100 0.00 0.00 +0.000 C BRANCH 24 25 ATOM 25 C LIG 1 -0.956 -0.573 0.769 0.00 0.00 +0.000 C BRANCH 25 26 ATOM 26 C LIG 1 -1.803 -1.601 0.013 0.00 0.00 +0.001 C BRANCH 26 27 ATOM 27 C LIG 1 -2.588 -1.066 -1.193 0.00 0.00 +0.015 C BRANCH 27 28 ATOM 28 C LIG 1 -3.508 0.135 -0.925 0.00 0.00 +0.081 C BRANCH 28 29 ATOM 29 N LIG 1 -4.541 -0.112 0.077 0.00 0.00 -0.311 NA ATOM 30 H LIG 1 -4.261 -0.869 0.697 0.00 0.00 +0.122 HD BRANCH 29 31 ATOM 31 C LIG 1 -5.910 -0.337 -0.407 0.00 0.00 +0.020 C ATOM 32 C LIG 1 -6.511 0.947 -1.037 0.00 0.00 +0.025 C ATOM 33 C LIG 1 -7.978 0.714 -1.445 0.00 0.00 -0.009 C ATOM 34 C LIG 1 -8.800 0.348 -0.200 0.00 0.00 +0.007 C ATOM 35 C LIG 1 -8.241 -0.932 0.439 0.00 0.00 -0.009 C ATOM 36 C LIG 1 -8.313 -2.082 -0.578 0.00 0.00 +0.007 C ATOM 37 C LIG 1 -7.489 -1.730 -1.826 0.00 0.00 -0.009 C ATOM 38 C LIG 1 -8.046 -0.443 -2.457 0.00 0.00 +0.007 C ATOM 39 C LIG 1 -6.773 -0.700 0.836 0.00 0.00 +0.025 C ATOM 40 C LIG 1 -6.021 -1.503 -1.420 0.00 0.00 +0.025 C ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 6 21 TORSDOF 11