REMARK Name = BDB058962 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.745 -0.554 -0.266 0.00 0.00 -0.297 N ATOM 2 C LIG 1 -1.006 -1.298 0.754 0.00 0.00 +0.127 C ATOM 3 C LIG 1 0.506 -1.035 0.622 0.00 0.00 +0.127 C ATOM 4 N LIG 1 1.027 -1.251 -0.737 0.00 0.00 -0.294 N ATOM 5 C LIG 1 2.357 -1.089 -1.107 0.00 0.00 +0.249 C ATOM 6 O LIG 1 2.748 -1.096 -2.272 0.00 0.00 -0.270 OA ATOM 7 C LIG 1 0.021 -1.452 -1.783 0.00 0.00 +0.127 C ATOM 8 C LIG 1 -1.191 -0.514 -1.627 0.00 0.00 +0.127 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 3.369 -0.826 -0.071 0.00 0.00 +0.072 A ATOM 10 C LIG 1 3.700 -1.788 0.877 0.00 0.00 +0.135 A ATOM 11 F LIG 1 3.076 -2.974 0.903 0.00 0.00 -0.205 F ATOM 12 C LIG 1 4.687 -1.529 1.822 0.00 0.00 +0.039 A ATOM 13 C LIG 1 5.370 -0.309 1.799 0.00 0.00 +0.007 A ATOM 14 C LIG 1 5.085 0.651 0.815 0.00 0.00 -0.041 A ATOM 15 C LIG 1 4.065 0.388 -0.113 0.00 0.00 +0.020 A BRANCH 14 16 ATOM 16 C LIG 1 5.829 1.968 0.764 0.00 0.00 +0.093 C BRANCH 16 17 ATOM 17 C LIG 1 7.339 1.826 0.898 0.00 0.00 +0.074 A ATOM 18 C LIG 1 8.145 1.303 -0.236 0.00 0.00 +0.011 A ATOM 19 C LIG 1 9.518 1.175 -0.034 0.00 0.00 +0.050 A ATOM 20 C LIG 1 10.348 0.681 -1.049 0.00 0.00 +0.014 A ATOM 21 C LIG 1 9.797 0.317 -2.276 0.00 0.00 +0.001 A ATOM 22 C LIG 1 8.425 0.446 -2.486 0.00 0.00 +0.001 A ATOM 23 C LIG 1 10.093 1.571 1.261 0.00 0.00 +0.272 A ATOM 24 O LIG 1 11.296 1.480 1.482 0.00 0.00 -0.266 OA ATOM 25 N LIG 1 9.208 2.052 2.193 0.00 0.00 -0.242 N ATOM 26 H LIG 1 9.589 2.347 3.086 0.00 0.00 +0.192 HD ATOM 27 C LIG 1 7.598 0.940 -1.473 0.00 0.00 +0.010 A ATOM 28 N LIG 1 7.863 2.177 2.035 0.00 0.00 -0.175 NA ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 5 9 BRANCH 1 31 ATOM 29 C LIG 1 -5.128 0.170 -0.928 0.00 0.00 +0.167 A ATOM 30 N LIG 1 -3.812 0.102 -1.110 0.00 0.00 -0.194 NA ATOM 31 C LIG 1 -3.119 -0.465 -0.133 0.00 0.00 +0.223 A ATOM 32 N LIG 1 -3.687 -0.923 0.979 0.00 0.00 -0.181 NA ATOM 33 C LIG 1 -5.007 -0.817 1.094 0.00 0.00 +0.223 A ATOM 34 N LIG 1 -5.766 -0.282 0.149 0.00 0.00 -0.194 NA BRANCH 29 38 ATOM 35 C LIG 1 -7.504 1.947 -4.082 0.00 0.00 +0.025 A ATOM 36 C LIG 1 -8.114 1.358 -2.975 0.00 0.00 +0.023 A ATOM 37 C LIG 1 -7.346 0.771 -1.961 0.00 0.00 +0.013 A ATOM 38 C LIG 1 -5.939 0.787 -1.998 0.00 0.00 +0.019 A ATOM 39 C LIG 1 -5.342 1.438 -3.093 0.00 0.00 +0.013 A ATOM 40 C LIG 1 -6.112 2.027 -4.106 0.00 0.00 +0.023 A BRANCH 35 41 ATOM 41 N LIG 1 -8.269 2.635 -5.029 0.00 0.00 -0.358 N ATOM 42 H LIG 1 -9.213 2.272 -5.133 0.00 0.00 +0.142 HD ATOM 43 H LIG 1 -7.803 2.760 -5.922 0.00 0.00 +0.142 HD ENDBRANCH 35 41 ENDBRANCH 29 38 BRANCH 33 44 ATOM 44 N LIG 1 -5.621 -1.313 2.230 0.00 0.00 -0.295 N ATOM 45 C LIG 1 -4.821 -1.512 3.443 0.00 0.00 +0.136 C ATOM 46 C LIG 1 -5.446 -0.742 4.618 0.00 0.00 +0.179 C ATOM 47 O LIG 1 -6.802 -1.120 4.907 0.00 0.00 -0.377 OA ATOM 48 C LIG 1 -7.525 -1.580 3.755 0.00 0.00 +0.179 C ATOM 49 C LIG 1 -7.032 -0.970 2.434 0.00 0.00 +0.136 C ENDBRANCH 33 44 ENDBRANCH 1 31 TORSDOF 7