REMARK Name = BDB005269 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.432 0.102 -0.829 0.00 0.00 +0.161 C ATOM 2 N LIG 1 -2.034 -1.198 -1.262 0.00 0.00 -0.253 N ATOM 3 C LIG 1 -1.057 -2.215 -1.476 0.00 0.00 +0.272 C ATOM 4 O LIG 1 -1.217 -3.381 -1.798 0.00 0.00 -0.268 OA ATOM 5 C LIG 1 0.205 -1.558 -1.249 0.00 0.00 +0.150 A ATOM 6 N LIG 1 1.524 -1.851 -1.286 0.00 0.00 -0.222 NA ATOM 7 C LIG 1 2.138 -0.730 -0.905 0.00 0.00 +0.149 A ATOM 8 N LIG 1 1.217 0.304 -0.709 0.00 0.00 -0.322 N ATOM 9 C LIG 1 -0.004 -0.267 -0.892 0.00 0.00 +0.077 A ENDROOT BRANCH 2 10 ATOM 10 C LIG 1 -3.438 -1.451 -1.228 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -4.407 -0.518 -1.661 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -4.084 0.760 -2.383 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -5.775 -0.809 -1.479 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -6.190 -2.019 -0.929 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.239 -2.957 -0.558 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -5.742 -4.458 0.118 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -3.881 -2.682 -0.709 0.00 0.00 +0.043 A ENDBRANCH 2 10 BRANCH 1 21 ATOM 18 C LIG 1 -2.579 1.421 3.118 0.00 0.00 +0.126 A ATOM 19 C LIG 1 -2.198 0.097 2.936 0.00 0.00 +0.042 A ATOM 20 C LIG 1 -1.831 -0.336 1.661 0.00 0.00 +0.009 A ATOM 21 C LIG 1 -1.849 0.549 0.564 0.00 0.00 -0.021 A ATOM 22 C LIG 1 -2.233 1.885 0.783 0.00 0.00 +0.009 A ATOM 23 C LIG 1 -2.600 2.323 2.057 0.00 0.00 +0.042 A BRANCH 18 25 ATOM 24 C LIG 1 -3.245 2.232 5.453 0.00 0.00 +0.135 C ATOM 25 N LIG 1 -2.941 1.857 4.385 0.00 0.00 -0.350 NA ENDBRANCH 18 25 ENDBRANCH 1 21 BRANCH 7 26 ATOM 26 C LIG 1 3.580 -0.632 -0.765 0.00 0.00 +0.097 A ATOM 27 C LIG 1 4.251 -0.607 0.442 0.00 0.00 +0.230 A ATOM 28 N LIG 1 5.593 -0.508 0.554 0.00 0.00 -0.179 NA ATOM 29 C LIG 1 6.283 -0.457 -0.587 0.00 0.00 +0.216 A ATOM 30 N LIG 1 5.748 -0.527 -1.807 0.00 0.00 -0.222 NA ATOM 31 C LIG 1 4.403 -0.627 -1.869 0.00 0.00 +0.131 A BRANCH 29 32 ATOM 32 N LIG 1 7.655 -0.365 -0.501 0.00 0.00 -0.327 N ATOM 33 H LIG 1 8.072 -0.739 -1.343 0.00 0.00 +0.145 HD ATOM 34 H LIG 1 7.972 -0.749 0.378 0.00 0.00 +0.145 HD ENDBRANCH 29 32 BRANCH 27 35 ATOM 35 O LIG 1 3.491 -0.680 1.597 0.00 0.00 -0.479 OA ATOM 36 C LIG 1 4.269 -0.782 2.785 0.00 0.00 +0.279 C ENDBRANCH 27 35 ENDBRANCH 7 26 BRANCH 8 37 ATOM 37 C LIG 1 1.436 1.721 -0.442 0.00 0.00 +0.083 C ATOM 38 C LIG 1 1.783 2.014 1.016 0.00 0.00 +0.030 C ATOM 39 C LIG 1 2.418 2.390 -1.405 0.00 0.00 +0.030 C ENDBRANCH 8 37 TORSDOF 7