REMARK Name = BDB031419 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.503 -1.357 -0.058 0.00 0.00 -0.016 A ATOM 2 C LIG 1 3.167 0.002 0.047 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.868 0.384 -0.250 0.00 0.00 +0.045 A ATOM 4 C LIG 1 1.295 1.733 -0.260 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -0.044 1.611 -0.582 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -0.410 0.233 -0.904 0.00 0.00 +0.192 C ATOM 7 O LIG 1 1.945 2.741 -0.064 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.881 -0.515 -0.639 0.00 0.00 +0.019 A ATOM 9 C LIG 1 1.190 -1.859 -0.766 0.00 0.00 +0.009 A ATOM 10 C LIG 1 2.494 -2.272 -0.464 0.00 0.00 +0.007 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -0.811 0.074 -2.388 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -1.963 -0.650 -2.757 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -2.316 -0.810 -4.101 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -1.519 -0.257 -5.098 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -1.954 -0.455 -6.750 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -0.370 0.453 -4.765 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -0.017 0.614 -3.421 0.00 0.00 +0.010 A ENDBRANCH 6 11 BRANCH 1 19 ATOM 18 C LIG 1 6.009 -0.821 0.258 0.00 0.00 +0.046 C ATOM 19 C LIG 1 4.901 -1.882 0.269 0.00 0.00 +0.085 C ATOM 20 C LIG 1 4.894 -2.599 1.623 0.00 0.00 +0.046 C BRANCH 19 21 ATOM 21 O LIG 1 5.266 -2.848 -0.726 0.00 0.00 -0.385 OA ATOM 22 H LIG 1 5.095 -2.440 -1.593 0.00 0.00 +0.211 HD ENDBRANCH 19 21 ENDBRANCH 1 19 BRANCH 6 23 ATOM 23 O LIG 1 -1.523 -0.139 -0.090 0.00 0.00 -0.344 OA BRANCH 23 24 ATOM 24 C LIG 1 -1.329 -0.745 1.176 0.00 0.00 +0.124 C ATOM 25 C LIG 1 -0.713 0.133 2.268 0.00 0.00 +0.063 C ATOM 26 C LIG 1 -1.372 -0.308 3.580 0.00 0.00 +0.117 C ATOM 27 C LIG 1 -2.392 -1.382 3.212 0.00 0.00 +0.034 C ATOM 28 C LIG 1 -2.697 -1.104 1.751 0.00 0.00 +0.034 C BRANCH 26 29 ATOM 29 O LIG 1 -2.037 0.801 4.174 0.00 0.00 -0.392 OA ATOM 30 H LIG 1 -2.418 0.499 5.016 0.00 0.00 +0.210 HD ENDBRANCH 26 29 ENDBRANCH 23 24 ENDBRANCH 6 23 BRANCH 5 31 ATOM 31 C LIG 1 -0.883 2.774 -0.855 0.00 0.00 +0.166 C BRANCH 31 32 ATOM 32 C LIG 1 -2.222 2.780 -0.154 0.00 0.00 +0.059 A ATOM 33 N LIG 1 -2.244 3.209 1.133 0.00 0.00 -0.257 NA ATOM 34 C LIG 1 -3.425 3.151 1.794 0.00 0.00 +0.131 A ATOM 35 C LIG 1 -4.606 2.716 1.219 0.00 0.00 +0.059 A ATOM 36 CL LIG 1 -6.066 2.666 2.120 0.00 0.00 -0.082 Cl ATOM 37 C LIG 1 -4.581 2.312 -0.110 0.00 0.00 +0.023 A ATOM 38 C LIG 1 -3.374 2.342 -0.808 0.00 0.00 +0.026 A ENDBRANCH 31 32 ENDBRANCH 5 31 TORSDOF 8