REMARK Name = BDB023475 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.423 1.027 -1.089 0.00 0.00 +0.192 C ATOM 2 N LIG 1 -2.831 -0.305 -1.523 0.00 0.00 -0.256 N ATOM 3 C LIG 1 -1.767 -1.074 -1.947 0.00 0.00 +0.250 C ATOM 4 O LIG 1 -1.781 -2.233 -2.315 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 -0.567 -0.233 -1.871 0.00 0.00 +0.045 A ATOM 6 C LIG 1 0.737 -0.547 -2.206 0.00 0.00 +0.020 A ATOM 7 C LIG 1 1.733 0.438 -2.043 0.00 0.00 -0.014 A ATOM 8 C LIG 1 1.348 1.708 -1.538 0.00 0.00 +0.007 A ATOM 9 C LIG 1 0.018 2.002 -1.206 0.00 0.00 +0.009 A ATOM 10 C LIG 1 -0.937 1.014 -1.377 0.00 0.00 +0.019 A ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -2.694 1.253 0.409 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -3.589 2.247 0.849 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -3.857 2.428 2.209 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -3.235 1.617 3.153 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -3.579 1.828 4.825 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -2.340 0.631 2.751 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -2.071 0.451 1.391 0.00 0.00 +0.010 A ENDBRANCH 1 11 BRANCH 1 19 ATOM 18 C LIG 1 -2.929 1.979 -3.275 0.00 0.00 +0.197 C ATOM 19 O LIG 1 -3.102 2.023 -1.865 0.00 0.00 -0.351 OA ENDBRANCH 1 19 BRANCH 7 20 ATOM 20 C LIG 1 3.186 0.099 -2.380 0.00 0.00 +0.101 C ATOM 21 C LIG 1 4.072 1.323 -2.673 0.00 0.00 +0.048 C BRANCH 20 22 ATOM 22 O LIG 1 3.137 -0.651 -3.615 0.00 0.00 -0.383 OA ATOM 23 H LIG 1 4.051 -0.781 -3.919 0.00 0.00 +0.211 HD ENDBRANCH 20 22 BRANCH 20 24 ATOM 24 C LIG 1 3.857 -0.823 -1.299 0.00 0.00 +0.123 C BRANCH 24 25 ATOM 25 N LIG 1 4.247 -0.170 -0.035 0.00 0.00 -0.299 NA ATOM 26 C LIG 1 5.490 -0.735 0.506 0.00 0.00 +0.087 C ATOM 27 C LIG 1 5.734 -0.274 1.938 0.00 0.00 +0.046 C ATOM 28 C LIG 1 4.646 -0.808 2.867 0.00 0.00 +0.117 C ATOM 29 C LIG 1 3.318 -1.032 2.144 0.00 0.00 +0.046 C ATOM 30 C LIG 1 3.160 -0.085 0.952 0.00 0.00 +0.087 C BRANCH 28 31 ATOM 31 O LIG 1 4.478 0.114 3.943 0.00 0.00 -0.392 OA ATOM 32 H LIG 1 3.848 -0.276 4.573 0.00 0.00 +0.210 HD ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 7 20 BRANCH 2 33 ATOM 33 C LIG 1 -4.206 -0.776 -1.479 0.00 0.00 +0.166 C BRANCH 33 34 ATOM 34 C LIG 1 -4.615 -1.353 -0.141 0.00 0.00 +0.059 A ATOM 35 N LIG 1 -5.542 -0.664 0.575 0.00 0.00 -0.257 NA ATOM 36 C LIG 1 -5.865 -1.146 1.800 0.00 0.00 +0.131 A ATOM 37 C LIG 1 -5.321 -2.298 2.344 0.00 0.00 +0.059 A ATOM 38 CL LIG 1 -5.777 -2.838 3.907 0.00 0.00 -0.082 Cl ATOM 39 C LIG 1 -4.394 -3.007 1.592 0.00 0.00 +0.023 A ATOM 40 C LIG 1 -4.035 -2.531 0.331 0.00 0.00 +0.026 A ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 9