REMARK Name = BDB034121 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.588 -2.267 -2.169 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 -0.707 -1.057 -1.989 0.00 0.00 +0.247 C ATOM 3 N LIG 1 0.356 -0.149 -2.094 0.00 0.00 -0.297 N ATOM 4 C LIG 1 1.654 -0.716 -2.448 0.00 0.00 +0.111 C ATOM 5 C LIG 1 2.570 0.324 -3.088 0.00 0.00 +0.063 C ATOM 6 C LIG 1 2.703 1.574 -2.215 0.00 0.00 +0.176 C ATOM 7 C LIG 1 1.310 2.123 -1.884 0.00 0.00 +0.063 C ATOM 8 C LIG 1 0.417 1.055 -1.261 0.00 0.00 +0.111 C ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -2.059 -0.539 -1.677 0.00 0.00 +0.039 A ATOM 10 C LIG 1 -2.803 -1.165 -0.667 0.00 0.00 +0.040 A ATOM 11 C LIG 1 -4.101 -0.733 -0.354 0.00 0.00 +0.073 A ATOM 12 C LIG 1 -4.617 0.355 -1.098 0.00 0.00 +0.142 A ATOM 13 C LIG 1 -3.894 0.946 -2.140 0.00 0.00 +0.048 A ATOM 14 C LIG 1 -2.611 0.498 -2.433 0.00 0.00 +0.017 A BRANCH 11 15 ATOM 15 N LIG 1 -4.893 -1.379 0.620 0.00 0.00 -0.327 N ATOM 16 C LIG 1 -4.227 -1.940 1.808 0.00 0.00 +0.105 C ATOM 17 C LIG 1 -4.222 -3.464 1.781 0.00 0.00 +0.019 C ATOM 18 C LIG 1 -5.642 -4.030 1.723 0.00 0.00 +0.003 C ATOM 19 C LIG 1 -6.625 -3.084 1.031 0.00 0.00 +0.019 C ATOM 20 C LIG 1 -5.925 -2.226 -0.018 0.00 0.00 +0.105 C ENDBRANCH 11 15 BRANCH 12 21 ATOM 21 O LIG 1 -5.869 0.877 -0.873 0.00 0.00 -0.486 OA BRANCH 21 22 ATOM 22 C LIG 1 -5.954 1.518 0.403 0.00 0.00 +0.188 C ATOM 23 C LIG 1 -7.137 0.990 1.227 0.00 0.00 +0.125 C ATOM 24 N LIG 1 -7.964 2.154 1.588 0.00 0.00 -0.312 NA ATOM 25 H LIG 1 -8.309 2.071 2.543 0.00 0.00 +0.122 HD ATOM 26 C LIG 1 -7.105 3.325 1.435 0.00 0.00 +0.084 C ATOM 27 C LIG 1 -6.289 2.992 0.204 0.00 0.00 +0.061 C ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 2 9 BRANCH 6 28 ATOM 28 O LIG 1 3.345 1.262 -0.972 0.00 0.00 -0.489 OA BRANCH 28 29 ATOM 29 C LIG 1 4.710 1.274 -0.899 0.00 0.00 +0.125 A ATOM 30 C LIG 1 5.224 1.044 0.388 0.00 0.00 +0.069 A ATOM 31 C LIG 1 6.604 1.008 0.668 0.00 0.00 +0.036 A ATOM 32 C LIG 1 7.459 1.255 -0.410 0.00 0.00 +0.061 A ATOM 33 C LIG 1 6.954 1.478 -1.691 0.00 0.00 +0.129 A ATOM 34 F LIG 1 7.809 1.689 -2.702 0.00 0.00 -0.205 F ATOM 35 C LIG 1 5.590 1.483 -1.949 0.00 0.00 +0.084 A BRANCH 31 36 ATOM 36 N LIG 1 7.052 0.788 1.972 0.00 0.00 -0.327 N ATOM 37 C LIG 1 6.475 -0.371 2.699 0.00 0.00 +0.120 C ATOM 38 C LIG 1 7.329 -1.641 2.467 0.00 0.00 +0.100 C ATOM 39 N LIG 1 8.748 -1.467 2.837 0.00 0.00 -0.313 NA ATOM 40 H LIG 1 9.268 -2.299 2.561 0.00 0.00 +0.122 HD ATOM 41 C LIG 1 9.303 -0.293 2.135 0.00 0.00 +0.100 C ATOM 42 C LIG 1 8.471 0.995 2.337 0.00 0.00 +0.120 C ENDBRANCH 31 36 ENDBRANCH 28 29 ENDBRANCH 6 28 TORSDOF 7