REMARK Name = BDB011313 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.122 0.042 0.918 0.00 0.00 +0.054 A ATOM 2 N LIG 1 1.164 -0.675 0.194 0.00 0.00 -0.338 N ATOM 3 C LIG 1 -0.046 -0.085 0.442 0.00 0.00 +0.060 A ATOM 4 C LIG 1 -1.474 -0.281 0.005 0.00 0.00 +0.106 C ATOM 5 N LIG 1 -2.082 0.893 0.753 0.00 0.00 -0.252 N ATOM 6 C LIG 1 -1.136 1.639 1.493 0.00 0.00 +0.254 C ATOM 7 O LIG 1 -1.294 2.639 2.174 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -2.006 -1.599 0.612 0.00 0.00 +0.044 C ATOM 9 C LIG 1 0.122 0.987 1.267 0.00 0.00 +0.061 A ATOM 10 C LIG 1 1.471 1.076 1.594 0.00 0.00 +0.041 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 -3.490 1.048 0.908 0.00 0.00 +0.042 A ATOM 12 C LIG 1 -4.112 1.156 2.174 0.00 0.00 -0.029 A ATOM 13 C LIG 1 -3.383 1.038 3.487 0.00 0.00 +0.045 C ATOM 14 C LIG 1 -5.507 1.353 2.245 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -6.288 1.397 1.094 0.00 0.00 +0.020 A ATOM 16 C LIG 1 -5.680 1.251 -0.144 0.00 0.00 +0.043 A ATOM 17 CL LIG 1 -6.634 1.300 -1.575 0.00 0.00 -0.083 Cl ATOM 18 C LIG 1 -4.299 1.079 -0.239 0.00 0.00 +0.043 A ENDBRANCH 5 11 BRANCH 4 19 ATOM 19 C LIG 1 -1.595 -0.144 -1.521 0.00 0.00 -0.018 A ATOM 20 C LIG 1 -1.106 1.010 -2.172 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -1.194 1.156 -3.560 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -1.776 0.151 -4.323 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -1.885 0.325 -6.030 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -2.270 -0.996 -3.711 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -2.180 -1.143 -2.322 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 27 ATOM 26 C LIG 1 4.447 0.327 0.021 0.00 0.00 +0.129 A ATOM 27 C LIG 1 3.559 -0.235 0.951 0.00 0.00 +0.040 A ATOM 28 C LIG 1 4.079 -1.021 1.988 0.00 0.00 +0.013 A ATOM 29 C LIG 1 5.450 -1.283 2.062 0.00 0.00 +0.001 A ATOM 30 C LIG 1 6.315 -0.755 1.105 0.00 0.00 +0.004 A ATOM 31 C LIG 1 5.815 0.048 0.081 0.00 0.00 +0.046 A BRANCH 26 33 ATOM 32 C LIG 1 4.191 2.484 -0.728 0.00 0.00 +0.277 C ATOM 33 O LIG 1 3.975 1.101 -1.010 0.00 0.00 -0.494 OA ENDBRANCH 26 33 ENDBRANCH 1 27 BRANCH 2 34 ATOM 34 C LIG 1 1.362 -1.833 -0.679 0.00 0.00 +0.081 C ATOM 35 C LIG 1 1.901 -3.060 0.055 0.00 0.00 +0.030 C ATOM 36 C LIG 1 2.162 -1.521 -1.942 0.00 0.00 +0.030 C ENDBRANCH 2 34 TORSDOF 5