REMARK Name = BDB029087 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.025 -1.927 -3.102 0.00 0.00 -0.322 N ATOM 2 C LIG 1 0.968 -0.936 -3.106 0.00 0.00 +0.149 A ATOM 3 C LIG 1 2.127 -1.446 -2.565 0.00 0.00 +0.091 A ATOM 4 C LIG 1 3.275 -0.569 -2.453 0.00 0.00 +0.265 A ATOM 5 N LIG 1 3.013 0.728 -2.903 0.00 0.00 -0.287 N ATOM 6 C LIG 1 1.776 1.097 -3.419 0.00 0.00 +0.205 A ATOM 7 O LIG 1 4.358 -0.944 -2.015 0.00 0.00 -0.267 OA ATOM 8 C LIG 1 1.886 -2.803 -2.223 0.00 0.00 +0.017 A ATOM 9 N LIG 1 0.738 0.324 -3.541 0.00 0.00 -0.219 NA ATOM 10 C LIG 1 0.572 -3.072 -2.575 0.00 0.00 +0.097 A ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 2.749 -3.779 -1.584 0.00 0.00 +0.023 A ATOM 12 C LIG 1 2.997 -5.021 -2.170 0.00 0.00 +0.170 A ATOM 13 F LIG 1 2.445 -5.350 -3.348 0.00 0.00 -0.202 F ATOM 14 C LIG 1 3.833 -5.934 -1.539 0.00 0.00 +0.201 A ATOM 15 F LIG 1 4.074 -7.129 -2.100 0.00 0.00 -0.199 F ATOM 16 C LIG 1 4.435 -5.636 -0.315 0.00 0.00 +0.167 A ATOM 17 C LIG 1 4.198 -4.399 0.295 0.00 0.00 +0.081 A ATOM 18 C LIG 1 3.351 -3.478 -0.351 0.00 0.00 +0.028 A BRANCH 17 19 ATOM 19 C LIG 1 4.779 -3.982 1.605 0.00 0.00 +0.245 C ATOM 20 O LIG 1 4.442 -2.940 2.157 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 5.702 -4.803 2.184 0.00 0.00 -0.325 N ATOM 22 H LIG 1 6.054 -4.564 3.100 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 5.920 -5.709 1.784 0.00 0.00 +0.145 HD ENDBRANCH 17 19 BRANCH 16 24 ATOM 24 O LIG 1 5.247 -6.586 0.256 0.00 0.00 -0.503 OA ATOM 25 H LIG 1 5.257 -7.358 -0.346 0.00 0.00 +0.292 HD ENDBRANCH 16 24 ENDBRANCH 8 11 BRANCH 1 26 ATOM 26 C LIG 1 -1.341 -1.778 -3.577 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 -1.912 -0.041 -1.958 0.00 0.00 -0.283 N ATOM 28 H LIG 1 -1.065 0.393 -2.332 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 -2.279 -1.261 -2.501 0.00 0.00 +0.237 C ATOM 30 O LIG 1 -3.293 -1.895 -2.215 0.00 0.00 -0.274 OA BRANCH 27 36 ATOM 31 C LIG 1 -4.274 0.968 0.778 0.00 0.00 +0.123 A ATOM 32 N LIG 1 -3.737 2.138 1.171 0.00 0.00 -0.239 NA ATOM 33 C LIG 1 -2.618 2.568 0.545 0.00 0.00 +0.134 A ATOM 34 C LIG 1 -1.995 1.887 -0.486 0.00 0.00 +0.080 A ATOM 35 CL LIG 1 -0.580 2.562 -1.202 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 -2.544 0.673 -0.906 0.00 0.00 +0.057 A ATOM 37 C LIG 1 -3.692 0.218 -0.252 0.00 0.00 +0.068 A BRANCH 31 40 ATOM 38 C LIG 1 -4.664 0.859 3.767 0.00 0.00 +0.030 C ATOM 39 C LIG 1 -5.793 0.984 2.748 0.00 0.00 +0.097 C ATOM 40 N LIG 1 -5.437 0.476 1.392 0.00 0.00 -0.308 N ATOM 41 C LIG 1 -6.609 0.577 0.484 0.00 0.00 +0.135 C ATOM 42 C LIG 1 -7.191 2.004 0.490 0.00 0.00 +0.179 C ATOM 43 O LIG 1 -7.561 2.420 1.816 0.00 0.00 -0.376 OA ATOM 44 C LIG 1 -6.415 2.395 2.691 0.00 0.00 +0.182 C ENDBRANCH 31 40 ENDBRANCH 27 36 ENDBRANCH 26 29 ENDBRANCH 1 26 BRANCH 5 45 ATOM 45 C LIG 1 4.040 1.738 -2.743 0.00 0.00 +0.215 C BRANCH 45 46 ATOM 46 C LIG 1 3.767 2.541 -1.544 0.00 0.00 -0.075 C ATOM 47 C LIG 1 3.495 3.174 -0.560 0.00 0.00 -0.061 C BRANCH 47 48 ATOM 48 C LIG 1 3.135 3.897 0.608 0.00 0.00 +0.062 A ATOM 49 C LIG 1 3.759 3.828 1.829 0.00 0.00 +0.124 A ATOM 50 N LIG 1 3.063 4.671 2.648 0.00 0.00 -0.273 N ATOM 51 C LIG 1 3.323 4.934 4.042 0.00 0.00 +0.172 C ATOM 52 N LIG 1 2.031 5.287 2.036 0.00 0.00 -0.179 NA ATOM 53 C LIG 1 2.080 4.810 0.788 0.00 0.00 +0.151 A ENDBRANCH 47 48 ENDBRANCH 45 46 ENDBRANCH 5 45 TORSDOF 10