REMARK Name = BDB028906 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.325 0.235 -1.832 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -1.129 0.340 -0.732 0.00 0.00 +0.151 A ATOM 3 C LIG 1 -1.922 -0.778 -0.669 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -2.866 -0.871 0.421 0.00 0.00 +0.265 A ATOM 5 N LIG 1 -2.829 0.236 1.292 0.00 0.00 -0.284 N ATOM 6 C LIG 1 -1.967 1.335 1.098 0.00 0.00 +0.200 A ATOM 7 C LIG 1 -3.718 0.185 2.440 0.00 0.00 +0.155 C ATOM 8 O LIG 1 -3.620 -1.832 0.561 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -1.591 -1.607 -1.779 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -1.102 1.388 0.114 0.00 0.00 -0.198 NA ATOM 11 C LIG 1 -0.596 -0.945 -2.481 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -2.117 -2.900 -2.184 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -2.306 -3.908 -1.234 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -2.868 -5.142 -1.595 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -3.210 -5.385 -2.927 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -2.992 -4.388 -3.884 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -3.412 -4.659 -5.537 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -2.455 -3.151 -3.519 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -3.082 -6.158 -0.537 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -2.786 -7.336 -0.673 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -3.623 -5.690 0.632 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -4.019 -4.761 0.711 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -3.873 -6.381 1.327 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -3.793 -6.570 -3.288 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -3.893 -6.580 -4.257 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 6 26 ATOM 26 N LIG 1 -2.037 2.388 1.980 0.00 0.00 -0.314 N ATOM 27 H LIG 1 -2.885 2.484 2.519 0.00 0.00 +0.149 HD BRANCH 26 28 ATOM 28 C LIG 1 -1.380 3.661 1.753 0.00 0.00 +0.108 C BRANCH 28 29 ATOM 29 C LIG 1 -2.251 4.517 0.887 0.00 0.00 +0.006 C ATOM 30 C LIG 1 -3.446 5.237 1.460 0.00 0.00 +0.005 C ATOM 31 C LIG 1 -2.236 6.018 1.028 0.00 0.00 +0.005 C ENDBRANCH 28 29 ENDBRANCH 26 28 ENDBRANCH 6 26 BRANCH 1 32 ATOM 32 C LIG 1 0.641 1.234 -2.252 0.00 0.00 +0.219 C BRANCH 32 35 ATOM 33 N LIG 1 1.998 1.190 -0.227 0.00 0.00 -0.283 N ATOM 34 H LIG 1 1.085 1.272 0.229 0.00 0.00 +0.155 HD ATOM 35 C LIG 1 1.997 1.033 -1.604 0.00 0.00 +0.237 C ATOM 36 O LIG 1 2.980 0.780 -2.298 0.00 0.00 -0.274 OA BRANCH 33 42 ATOM 37 C LIG 1 5.507 0.988 1.095 0.00 0.00 +0.123 A ATOM 38 N LIG 1 5.277 0.969 2.427 0.00 0.00 -0.239 NA ATOM 39 C LIG 1 3.997 1.008 2.861 0.00 0.00 +0.134 A ATOM 40 C LIG 1 2.897 1.076 2.026 0.00 0.00 +0.080 A ATOM 41 CL LIG 1 1.321 1.105 2.719 0.00 0.00 -0.080 Cl ATOM 42 C LIG 1 3.114 1.107 0.648 0.00 0.00 +0.057 A ATOM 43 C LIG 1 4.438 1.075 0.195 0.00 0.00 +0.068 A BRANCH 37 45 ATOM 44 C LIG 1 7.832 1.014 1.692 0.00 0.00 +0.130 C ATOM 45 N LIG 1 6.833 0.970 0.624 0.00 0.00 -0.321 N ATOM 46 C LIG 1 7.088 -0.047 -0.398 0.00 0.00 +0.130 C ENDBRANCH 37 45 ENDBRANCH 33 42 ENDBRANCH 32 35 ENDBRANCH 1 32 TORSDOF 10