REMARK Name = BDB038962 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.383 0.836 0.169 0.00 0.00 +0.403 C ATOM 2 N LIG 1 5.373 -0.079 -0.068 0.00 0.00 -0.263 N ATOM 3 C LIG 1 3.976 0.344 -0.124 0.00 0.00 +0.148 C ATOM 4 C LIG 1 2.976 -0.783 -0.178 0.00 0.00 +0.001 A ATOM 5 C LIG 1 3.377 -2.138 -0.201 0.00 0.00 -0.039 A ATOM 6 C LIG 1 2.426 -3.166 -0.226 0.00 0.00 +0.006 A ATOM 7 C LIG 1 1.055 -2.894 -0.258 0.00 0.00 +0.028 A ATOM 8 C LIG 1 0.665 -1.550 -0.260 0.00 0.00 +0.071 A ATOM 9 N LIG 1 -0.559 -0.909 -0.279 0.00 0.00 -0.309 N ATOM 10 C LIG 1 -0.320 0.452 -0.269 0.00 0.00 +0.199 A ATOM 11 N LIG 1 0.965 0.708 -0.215 0.00 0.00 -0.214 NA ATOM 12 C LIG 1 4.846 -2.480 -0.137 0.00 0.00 +0.054 C ATOM 13 C LIG 1 1.592 -0.511 -0.218 0.00 0.00 +0.096 A ATOM 14 C LIG 1 5.707 -1.349 -0.691 0.00 0.00 +0.116 C ATOM 15 O LIG 1 7.577 0.589 0.043 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 N LIG 1 -1.335 1.363 -0.297 0.00 0.00 -0.301 N ATOM 17 C LIG 1 -1.149 2.511 0.618 0.00 0.00 +0.109 C ATOM 18 C LIG 1 -0.821 3.791 -0.145 0.00 0.00 +0.033 C ATOM 19 C LIG 1 -1.966 4.164 -1.098 0.00 0.00 +0.101 C ATOM 20 C LIG 1 -2.683 2.927 -1.654 0.00 0.00 +0.033 C ATOM 21 C LIG 1 -1.763 1.714 -1.667 0.00 0.00 +0.109 C BRANCH 19 22 ATOM 22 C LIG 1 -2.975 5.051 -0.407 0.00 0.00 +0.308 C ATOM 23 O LIG 1 -3.111 5.220 0.793 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 -3.784 5.680 -1.282 0.00 0.00 -0.480 OA ATOM 25 H LIG 1 -4.382 6.213 -0.715 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 19 22 ENDBRANCH 10 16 BRANCH 1 27 ATOM 26 C LIG 1 6.917 3.023 0.819 0.00 0.00 +0.282 C ATOM 27 O LIG 1 5.906 2.051 0.557 0.00 0.00 -0.454 OA ENDBRANCH 1 27 BRANCH 9 28 ATOM 28 C LIG 1 -1.884 -1.531 -0.227 0.00 0.00 +0.092 C ATOM 29 C LIG 1 -2.156 -2.395 -1.463 0.00 0.00 +0.031 C BRANCH 28 30 ATOM 30 C LIG 1 -2.098 -2.278 1.105 0.00 0.00 +0.060 C BRANCH 30 31 ATOM 31 C LIG 1 -3.546 -2.613 1.379 0.00 0.00 -0.040 A ATOM 32 C LIG 1 -4.021 -3.923 1.229 0.00 0.00 +0.042 A ATOM 33 C LIG 1 -5.362 -4.213 1.476 0.00 0.00 +0.126 A ATOM 34 F LIG 1 -5.799 -5.470 1.325 0.00 0.00 -0.205 F ATOM 35 C LIG 1 -6.250 -3.224 1.873 0.00 0.00 +0.076 A ATOM 36 C LIG 1 -5.780 -1.928 2.023 0.00 0.00 +0.126 A ATOM 37 F LIG 1 -6.624 -0.961 2.404 0.00 0.00 -0.205 F ATOM 38 C LIG 1 -4.444 -1.613 1.782 0.00 0.00 +0.042 A ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 9 28 TORSDOF 7