REMARK Name = BDB035421 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.740 -1.899 -0.256 0.00 0.00 +0.121 A ATOM 2 N LIG 1 -2.445 -1.579 -0.391 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -2.002 -0.377 0.009 0.00 0.00 +0.130 A ATOM 4 C LIG 1 -2.881 0.567 0.543 0.00 0.00 +0.048 A ATOM 5 C LIG 1 -4.253 0.291 0.689 0.00 0.00 -0.027 A ATOM 6 C LIG 1 -4.649 -0.997 0.285 0.00 0.00 +0.048 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.626 -0.093 -0.121 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.309 -0.953 -0.699 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.197 -2.038 -1.240 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 1.615 -0.291 -0.576 0.00 0.00 +0.043 A ATOM 11 C LIG 1 2.854 -0.745 -0.992 0.00 0.00 +0.018 A ATOM 12 C LIG 1 3.965 0.076 -0.759 0.00 0.00 -0.032 A ATOM 13 C LIG 1 3.787 1.324 -0.111 0.00 0.00 +0.017 A ATOM 14 C LIG 1 2.519 1.773 0.304 0.00 0.00 +0.061 A ATOM 15 C LIG 1 1.436 0.933 0.058 0.00 0.00 -0.006 A ATOM 16 C LIG 1 -0.011 1.119 0.383 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 2.337 3.091 1.004 0.00 0.00 +0.418 C ATOM 18 F LIG 1 1.352 3.841 0.431 0.00 0.00 -0.166 F ATOM 19 F LIG 1 1.967 2.937 2.304 0.00 0.00 -0.166 F ATOM 20 F LIG 1 3.447 3.875 1.011 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 5.351 -0.368 -1.175 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 6.170 -0.634 0.007 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 5.741 -1.392 0.537 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 7.581 -0.872 -0.329 0.00 0.00 +0.017 C ATOM 25 C LIG 1 8.268 0.474 -0.696 0.00 0.00 +0.022 C ATOM 26 C LIG 1 9.394 0.097 0.289 0.00 0.00 +0.004 C ATOM 27 C LIG 1 8.375 -0.809 1.011 0.00 0.00 +0.022 C ATOM 28 C LIG 1 7.843 -2.095 -1.187 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 5 29 ATOM 29 C LIG 1 -5.325 1.335 1.288 0.00 0.00 +0.066 C ATOM 30 C LIG 1 -5.752 1.070 2.775 0.00 0.00 +0.095 C ATOM 31 C LIG 1 -4.716 2.128 3.198 0.00 0.00 +0.251 C ATOM 32 F LIG 1 -3.478 1.661 3.480 0.00 0.00 -0.206 F ATOM 33 F LIG 1 -5.070 2.931 4.224 0.00 0.00 -0.206 F ATOM 34 C LIG 1 -4.867 2.742 1.792 0.00 0.00 +0.095 C BRANCH 29 35 ATOM 35 C LIG 1 -6.556 1.469 0.302 0.00 0.00 +0.144 A ATOM 36 N LIG 1 -6.543 1.908 -0.994 0.00 0.00 -0.320 N ATOM 37 C LIG 1 -5.416 2.348 -1.769 0.00 0.00 +0.151 C ATOM 38 C LIG 1 -7.830 1.831 -1.428 0.00 0.00 +0.224 A ATOM 39 N LIG 1 -8.591 1.372 -0.463 0.00 0.00 -0.138 NA ATOM 40 N LIG 1 -7.787 1.139 0.627 0.00 0.00 -0.134 NA ENDBRANCH 29 35 ENDBRANCH 5 29 BRANCH 1 41 ATOM 41 N LIG 1 -4.202 -3.177 -0.612 0.00 0.00 -0.329 N ATOM 42 H LIG 1 -5.016 -3.085 -1.213 0.00 0.00 +0.147 HD BRANCH 41 44 ATOM 43 C LIG 1 -3.780 -5.393 -1.520 0.00 0.00 +0.024 C ATOM 44 C LIG 1 -3.175 -4.034 -1.204 0.00 0.00 +0.099 C ENDBRANCH 41 44 ENDBRANCH 1 41 TORSDOF 9