REMARK Name = BDB034123 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.004 -0.304 0.990 0.00 0.00 +0.073 A ATOM 2 C LIG 1 -3.130 -1.576 1.603 0.00 0.00 +0.142 A ATOM 3 C LIG 1 -2.254 -1.952 2.637 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -1.224 -1.106 3.046 0.00 0.00 +0.017 A ATOM 5 C LIG 1 -1.062 0.126 2.418 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -1.953 0.530 1.423 0.00 0.00 +0.040 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 0.007 1.053 2.845 0.00 0.00 +0.247 C ATOM 8 N LIG 1 1.334 0.600 2.839 0.00 0.00 -0.297 N ATOM 9 C LIG 1 2.349 1.561 3.262 0.00 0.00 +0.111 C ATOM 10 C LIG 1 3.601 0.872 3.793 0.00 0.00 +0.063 C ATOM 11 C LIG 1 4.142 -0.172 2.814 0.00 0.00 +0.176 C ATOM 12 C LIG 1 3.027 -1.146 2.419 0.00 0.00 +0.063 C ATOM 13 C LIG 1 1.802 -0.411 1.887 0.00 0.00 +0.111 C ATOM 14 O LIG 1 -0.328 2.174 3.218 0.00 0.00 -0.270 OA BRANCH 11 15 ATOM 15 O LIG 1 4.605 0.464 1.615 0.00 0.00 -0.489 OA BRANCH 15 16 ATOM 16 C LIG 1 5.956 0.605 1.457 0.00 0.00 +0.125 A ATOM 17 C LIG 1 6.401 0.611 0.126 0.00 0.00 +0.069 A ATOM 18 C LIG 1 7.757 0.767 -0.211 0.00 0.00 +0.036 A ATOM 19 C LIG 1 8.656 0.914 0.855 0.00 0.00 +0.061 A ATOM 20 C LIG 1 8.212 0.930 2.175 0.00 0.00 +0.129 A ATOM 21 F LIG 1 9.102 1.085 3.165 0.00 0.00 -0.205 F ATOM 22 C LIG 1 6.868 0.784 2.488 0.00 0.00 +0.084 A BRANCH 18 23 ATOM 23 N LIG 1 8.234 0.738 -1.531 0.00 0.00 -0.327 N ATOM 24 C LIG 1 9.019 1.931 -1.933 0.00 0.00 +0.120 C ATOM 25 C LIG 1 9.715 1.699 -3.295 0.00 0.00 +0.100 C ATOM 26 N LIG 1 8.793 1.285 -4.372 0.00 0.00 -0.313 NA ATOM 27 H LIG 1 8.104 2.027 -4.501 0.00 0.00 +0.122 HD ATOM 28 C LIG 1 8.082 0.070 -3.927 0.00 0.00 +0.100 C ATOM 29 C LIG 1 7.324 0.256 -2.592 0.00 0.00 +0.120 C ENDBRANCH 18 23 ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 5 7 BRANCH 1 33 ATOM 30 C LIG 1 -5.939 1.188 -1.787 0.00 0.00 -0.003 C ATOM 31 C LIG 1 -5.271 2.077 -0.711 0.00 0.00 +0.023 C ATOM 32 C LIG 1 -4.745 1.256 0.472 0.00 0.00 +0.105 C ATOM 33 N LIG 1 -3.832 0.216 -0.027 0.00 0.00 -0.327 N ATOM 34 C LIG 1 -4.473 -0.715 -0.958 0.00 0.00 +0.105 C ATOM 35 C LIG 1 -4.954 0.064 -2.185 0.00 0.00 +0.023 C BRANCH 30 37 ATOM 36 C LIG 1 -5.420 2.727 -3.809 0.00 0.00 +0.011 C ATOM 37 C LIG 1 -6.513 1.994 -3.010 0.00 0.00 -0.035 C ATOM 38 C LIG 1 -7.255 1.042 -3.974 0.00 0.00 +0.011 C ATOM 39 C LIG 1 -7.539 3.041 -2.523 0.00 0.00 +0.011 C ENDBRANCH 30 37 ENDBRANCH 1 33 BRANCH 2 40 ATOM 40 O LIG 1 -4.181 -2.379 1.231 0.00 0.00 -0.486 OA BRANCH 40 41 ATOM 41 C LIG 1 -3.966 -3.795 1.278 0.00 0.00 +0.188 C ATOM 42 C LIG 1 -4.704 -4.447 0.098 0.00 0.00 +0.125 C ATOM 43 N LIG 1 -5.510 -5.528 0.676 0.00 0.00 -0.312 NA ATOM 44 H LIG 1 -6.327 -5.715 0.096 0.00 0.00 +0.122 HD ATOM 45 C LIG 1 -5.914 -5.021 1.985 0.00 0.00 +0.084 C ATOM 46 C LIG 1 -4.641 -4.387 2.515 0.00 0.00 +0.061 C ENDBRANCH 40 41 ENDBRANCH 2 40 TORSDOF 8