REMARK Name = BDB014931 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.347 1.169 -0.722 0.00 0.00 -0.296 N ATOM 2 H LIG 1 -0.417 1.975 -1.338 0.00 0.00 +0.154 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.495 0.598 -0.286 0.00 0.00 +0.150 A ATOM 4 C LIG 1 -2.770 1.035 -0.718 0.00 0.00 +0.032 A ATOM 5 C LIG 1 -3.144 2.115 -1.670 0.00 0.00 +0.149 C ATOM 6 N LIG 1 -4.605 2.262 -1.791 0.00 0.00 -0.281 N ATOM 7 C LIG 1 -5.440 1.062 -1.571 0.00 0.00 +0.116 C ATOM 8 C LIG 1 -5.143 0.346 -0.237 0.00 0.00 +0.074 C ATOM 9 C LIG 1 -5.035 3.440 -2.377 0.00 0.00 +0.302 C ATOM 10 N LIG 1 -6.363 3.481 -2.720 0.00 0.00 -0.302 N ATOM 11 H LIG 1 -6.732 2.615 -3.077 0.00 0.00 +0.150 HD ATOM 12 C LIG 1 -6.899 4.672 -3.335 0.00 0.00 +0.129 C ATOM 13 O LIG 1 -4.286 4.394 -2.576 0.00 0.00 -0.253 OA ATOM 14 C LIG 1 -3.677 0.221 -0.069 0.00 0.00 +0.048 A ATOM 15 N LIG 1 -2.947 -0.621 0.718 0.00 0.00 -0.263 N ATOM 16 N LIG 1 -1.619 -0.417 0.570 0.00 0.00 -0.155 NA BRANCH 15 17 ATOM 17 C LIG 1 -3.337 -1.696 1.629 0.00 0.00 +0.112 C ATOM 18 C LIG 1 -4.555 -1.422 2.524 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -5.632 -2.484 2.349 0.00 0.00 +0.162 C ATOM 20 O LIG 1 -5.876 -2.704 0.967 0.00 0.00 -0.380 OA ATOM 21 C LIG 1 -4.778 -3.285 0.266 0.00 0.00 +0.162 C ATOM 22 C LIG 1 -3.422 -3.046 0.913 0.00 0.00 +0.055 C ENDBRANCH 15 17 ENDBRANCH 1 3 BRANCH 1 26 ATOM 23 C LIG 1 3.791 0.443 0.015 0.00 0.00 -0.005 A ATOM 24 C LIG 1 2.822 -0.398 0.610 0.00 0.00 +0.027 A ATOM 25 C LIG 1 1.449 -0.164 0.366 0.00 0.00 +0.036 A ATOM 26 C LIG 1 1.010 0.886 -0.446 0.00 0.00 +0.069 A ATOM 27 C LIG 1 1.993 1.702 -1.021 0.00 0.00 +0.145 A ATOM 28 F LIG 1 1.616 2.719 -1.813 0.00 0.00 -0.204 F ATOM 29 C LIG 1 3.353 1.496 -0.802 0.00 0.00 +0.049 A BRANCH 23 33 ATOM 30 C LIG 1 7.942 -0.018 0.658 0.00 0.00 +0.125 A ATOM 31 N LIG 1 7.287 0.979 1.304 0.00 0.00 -0.250 NA ATOM 32 C LIG 1 5.961 1.096 1.066 0.00 0.00 +0.120 A ATOM 33 C LIG 1 5.231 0.259 0.223 0.00 0.00 +0.001 A ATOM 34 C LIG 1 5.943 -0.754 -0.430 0.00 0.00 +0.012 A ATOM 35 C LIG 1 7.313 -0.899 -0.215 0.00 0.00 +0.033 A BRANCH 30 39 ATOM 36 C LIG 1 11.289 -1.642 1.388 0.00 0.00 +0.128 C ATOM 37 N LIG 1 9.918 -1.424 0.999 0.00 0.00 -0.313 N ATOM 38 H LIG 1 9.266 -2.186 1.130 0.00 0.00 +0.149 HD ATOM 39 C LIG 1 9.414 -0.132 0.929 0.00 0.00 +0.262 C ATOM 40 O LIG 1 10.110 0.865 1.092 0.00 0.00 -0.269 OA ENDBRANCH 30 39 ENDBRANCH 23 33 BRANCH 24 41 ATOM 41 C LIG 1 3.220 -1.550 1.507 0.00 0.00 +0.372 C ATOM 42 F LIG 1 2.163 -2.174 2.103 0.00 0.00 -0.204 F ATOM 43 F LIG 1 3.883 -2.532 0.833 0.00 0.00 -0.204 F ENDBRANCH 24 41 ENDBRANCH 1 26 TORSDOF 6