REMARK Name = BDB023579 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.062 -0.174 -0.915 0.00 0.00 +0.194 C ATOM 2 N LIG 1 -1.992 -1.406 -0.115 0.00 0.00 -0.256 N ATOM 3 C LIG 1 -0.770 -1.599 0.486 0.00 0.00 +0.250 C ATOM 4 O LIG 1 -0.399 -2.530 1.175 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 0.046 -0.428 0.177 0.00 0.00 +0.048 A ATOM 6 C LIG 1 1.332 -0.139 0.611 0.00 0.00 +0.020 A ATOM 7 C LIG 1 1.910 1.090 0.244 0.00 0.00 -0.013 A ATOM 8 C LIG 1 1.144 1.967 -0.561 0.00 0.00 +0.045 A ATOM 9 C LIG 1 -0.152 1.637 -0.974 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -0.841 2.513 -1.715 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -0.704 0.426 -0.620 0.00 0.00 +0.054 A ENDROOT BRANCH 1 12 ATOM 12 C LIG 1 -3.251 0.687 -0.459 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -3.214 1.397 0.759 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -4.315 2.138 1.200 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.477 2.171 0.436 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -6.838 3.067 0.988 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -5.549 1.470 -0.762 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -4.448 0.728 -1.201 0.00 0.00 +0.010 A ENDBRANCH 1 12 BRANCH 1 20 ATOM 19 C LIG 1 -1.918 0.296 -3.302 0.00 0.00 +0.197 C ATOM 20 O LIG 1 -2.164 -0.641 -2.265 0.00 0.00 -0.351 OA ENDBRANCH 1 20 BRANCH 7 21 ATOM 21 C LIG 1 3.337 1.436 0.670 0.00 0.00 +0.094 C ATOM 22 C LIG 1 3.536 2.923 0.997 0.00 0.00 +0.047 C BRANCH 21 23 ATOM 23 C LIG 1 4.295 1.026 -0.453 0.00 0.00 +0.060 C ATOM 24 C LIG 1 4.502 -0.480 -0.741 0.00 0.00 +0.116 C ATOM 25 N LIG 1 5.903 -0.144 -0.944 0.00 0.00 -0.299 N ATOM 26 C LIG 1 6.997 -0.960 -1.057 0.00 0.00 +0.241 C ATOM 27 O LIG 1 8.146 -0.586 -0.816 0.00 0.00 -0.273 OA ATOM 28 C LIG 1 5.814 1.089 -0.173 0.00 0.00 +0.116 C BRANCH 26 29 ATOM 29 C LIG 1 6.711 -2.390 -1.512 0.00 0.00 +0.251 C BRANCH 29 30 ATOM 30 O LIG 1 7.901 -3.088 -1.857 0.00 0.00 -0.386 OA ATOM 31 H LIG 1 8.630 -2.605 -1.417 0.00 0.00 +0.210 HD ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 21 23 BRANCH 21 32 ATOM 32 O LIG 1 3.668 0.710 1.857 0.00 0.00 -0.384 OA ATOM 33 H LIG 1 3.060 1.001 2.559 0.00 0.00 +0.211 HD ENDBRANCH 21 32 ENDBRANCH 7 21 BRANCH 2 34 ATOM 34 C LIG 1 -3.046 -2.411 -0.101 0.00 0.00 +0.166 C BRANCH 34 35 ATOM 35 C LIG 1 -4.087 -2.176 0.973 0.00 0.00 +0.059 A ATOM 36 N LIG 1 -5.361 -1.939 0.564 0.00 0.00 -0.257 NA ATOM 37 C LIG 1 -6.285 -1.680 1.522 0.00 0.00 +0.131 A ATOM 38 C LIG 1 -6.005 -1.660 2.878 0.00 0.00 +0.059 A ATOM 39 CL LIG 1 -7.230 -1.316 4.028 0.00 0.00 -0.082 Cl ATOM 40 C LIG 1 -4.705 -1.927 3.285 0.00 0.00 +0.023 A ATOM 41 C LIG 1 -3.732 -2.191 2.323 0.00 0.00 +0.026 A ENDBRANCH 34 35 ENDBRANCH 2 34 TORSDOF 9