REMARK Name = BDB023434 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.443 0.232 0.560 0.00 0.00 +0.192 C ATOM 2 N LIG 1 0.739 1.262 -0.430 0.00 0.00 -0.257 N ATOM 3 C LIG 1 -0.114 1.210 -1.516 0.00 0.00 +0.250 C ATOM 4 O LIG 1 -0.120 1.917 -2.506 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 -1.050 0.106 -1.282 0.00 0.00 +0.045 A ATOM 6 C LIG 1 -2.077 -0.345 -2.091 0.00 0.00 +0.020 A ATOM 7 C LIG 1 -2.837 -1.453 -1.664 0.00 0.00 -0.016 A ATOM 8 C LIG 1 -2.516 -2.048 -0.418 0.00 0.00 +0.007 A ATOM 9 C LIG 1 -1.467 -1.572 0.384 0.00 0.00 +0.009 A ATOM 10 C LIG 1 -0.736 -0.486 -0.063 0.00 0.00 +0.019 A ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 0.097 0.827 1.935 0.00 0.00 +0.007 A ATOM 12 C LIG 1 0.957 0.663 3.039 0.00 0.00 +0.010 A ATOM 13 C LIG 1 0.666 1.242 4.277 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -0.493 1.993 4.432 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -0.846 2.717 5.953 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -1.363 2.171 3.361 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -1.071 1.594 2.122 0.00 0.00 +0.010 A ENDBRANCH 1 11 BRANCH 7 18 ATOM 18 C LIG 1 -3.970 -1.964 -2.559 0.00 0.00 +0.085 C ATOM 19 C LIG 1 -4.556 -3.325 -2.155 0.00 0.00 +0.046 C ATOM 20 C LIG 1 -5.100 -0.933 -2.639 0.00 0.00 +0.046 C BRANCH 18 21 ATOM 21 O LIG 1 -3.454 -2.141 -3.887 0.00 0.00 -0.385 OA ATOM 22 H LIG 1 -2.540 -2.447 -3.803 0.00 0.00 +0.211 HD ENDBRANCH 18 21 ENDBRANCH 7 18 BRANCH 1 23 ATOM 23 O LIG 1 1.545 -0.674 0.701 0.00 0.00 -0.347 OA BRANCH 23 24 ATOM 24 C LIG 1 2.140 -1.183 -0.490 0.00 0.00 +0.170 C BRANCH 24 25 ATOM 25 C LIG 1 2.928 -2.455 -0.202 0.00 0.00 -0.006 C ATOM 26 C LIG 1 3.245 -2.848 1.230 0.00 0.00 +0.010 C ATOM 27 C LIG 1 2.190 -3.595 0.471 0.00 0.00 +0.010 C BRANCH 25 29 ATOM 28 C LIG 1 3.361 -3.091 -2.618 0.00 0.00 +0.004 C ATOM 29 C LIG 1 3.968 -2.807 -1.251 0.00 0.00 +0.006 C ENDBRANCH 25 29 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 1 23 BRANCH 2 30 ATOM 30 C LIG 1 1.792 2.252 -0.278 0.00 0.00 +0.146 C BRANCH 30 31 ATOM 31 C LIG 1 1.355 3.493 0.467 0.00 0.00 -0.030 A ATOM 32 C LIG 1 1.965 3.843 1.680 0.00 0.00 +0.006 A ATOM 33 C LIG 1 1.548 4.974 2.385 0.00 0.00 +0.020 A ATOM 34 C LIG 1 0.522 5.766 1.880 0.00 0.00 +0.041 A ATOM 35 CL LIG 1 -0.003 7.150 2.758 0.00 0.00 -0.084 Cl ATOM 36 C LIG 1 -0.083 5.443 0.669 0.00 0.00 +0.020 A ATOM 37 C LIG 1 0.339 4.317 -0.041 0.00 0.00 +0.006 A ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 9