REMARK Name = BDB045079 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.330 1.690 0.375 0.00 0.00 +0.146 A ATOM 2 C LIG 1 -1.550 0.336 0.315 0.00 0.00 +0.067 A ATOM 3 N LIG 1 -2.282 -0.367 -0.573 0.00 0.00 -0.315 N ATOM 4 H LIG 1 -2.776 0.107 -1.329 0.00 0.00 +0.152 HD ATOM 5 C LIG 1 -2.515 -1.731 -0.422 0.00 0.00 +0.016 C ATOM 6 C LIG 1 -3.471 -2.358 -1.411 0.00 0.00 +0.051 C ATOM 7 C LIG 1 -4.085 -3.656 -0.899 0.00 0.00 +0.014 C ATOM 8 C LIG 1 -3.020 -4.576 -0.330 0.00 0.00 +0.080 C ATOM 9 C LIG 1 -2.252 -3.875 0.766 0.00 0.00 +0.162 C ATOM 10 O LIG 1 -1.871 -4.482 1.765 0.00 0.00 -0.292 OA ATOM 11 C LIG 1 -1.937 -2.430 0.587 0.00 0.00 +0.027 C ATOM 12 C LIG 1 -0.968 -1.806 1.592 0.00 0.00 +0.123 C ATOM 13 C LIG 1 -0.893 -0.306 1.389 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -0.260 0.689 2.106 0.00 0.00 +0.089 A ATOM 15 N LIG 1 -0.523 1.885 1.481 0.00 0.00 -0.354 N ATOM 16 H LIG 1 -0.183 2.792 1.775 0.00 0.00 +0.166 HD ENDROOT BRANCH 12 17 ATOM 17 C LIG 1 0.411 -2.409 1.559 0.00 0.00 +0.118 A ATOM 18 O LIG 1 1.121 -2.299 0.396 0.00 0.00 -0.452 OA ATOM 19 C LIG 1 2.312 -2.942 0.580 0.00 0.00 +0.169 A ATOM 20 C LIG 1 2.362 -3.462 1.857 0.00 0.00 +0.057 A ATOM 21 C LIG 1 1.146 -3.115 2.489 0.00 0.00 +0.047 A BRANCH 19 22 ATOM 22 S LIG 1 3.505 -3.064 -0.683 0.00 0.00 -0.014 S BRANCH 22 23 ATOM 23 C LIG 1 3.968 -1.401 -0.740 0.00 0.00 +0.175 A ATOM 24 N LIG 1 3.056 -0.398 -0.912 0.00 0.00 -0.331 N ATOM 25 H LIG 1 2.052 -0.517 -0.960 0.00 0.00 +0.168 HD ATOM 26 C LIG 1 3.750 0.784 -0.994 0.00 0.00 +0.085 A ATOM 27 C LIG 1 5.083 0.409 -0.843 0.00 0.00 +0.091 A ATOM 28 C LIG 1 6.083 1.393 -0.869 0.00 0.00 +0.030 A ATOM 29 C LIG 1 5.712 2.731 -1.052 0.00 0.00 +0.004 A ATOM 30 C LIG 1 4.370 3.082 -1.210 0.00 0.00 +0.022 A ATOM 31 C LIG 1 3.364 2.110 -1.185 0.00 0.00 +0.066 A ATOM 32 CL LIG 1 1.723 2.549 -1.401 0.00 0.00 -0.081 Cl ATOM 33 N LIG 1 5.199 -0.949 -0.695 0.00 0.00 -0.222 NA ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 12 17 BRANCH 1 34 ATOM 34 C LIG 1 -1.809 2.730 -0.497 0.00 0.00 +0.357 C ATOM 35 O LIG 1 -2.520 2.560 -1.480 0.00 0.00 -0.243 OA BRANCH 34 36 ATOM 36 O LIG 1 -1.356 3.939 -0.054 0.00 0.00 -0.460 OA BRANCH 36 38 ATOM 37 C LIG 1 -3.090 5.590 -0.413 0.00 0.00 +0.048 C ATOM 38 C LIG 1 -1.734 5.070 -0.851 0.00 0.00 +0.229 C ENDBRANCH 36 38 ENDBRANCH 34 36 ENDBRANCH 1 34 TORSDOF 6