REMARK Name = BDB019681 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.539 1.127 -0.671 0.00 0.00 -0.015 A ATOM 2 C LIG 1 0.658 0.502 -1.052 0.00 0.00 +0.021 A ATOM 3 C LIG 1 1.045 -0.711 -0.469 0.00 0.00 +0.038 A ATOM 4 C LIG 1 0.215 -1.318 0.483 0.00 0.00 +0.018 A ATOM 5 C LIG 1 -0.986 -0.713 0.880 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -1.344 0.514 0.303 0.00 0.00 +0.014 A ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 -2.559 1.242 -2.878 0.00 0.00 +0.066 C ATOM 8 C LIG 1 -1.898 2.472 -2.321 0.00 0.00 +0.049 A ATOM 9 C LIG 1 -0.949 2.394 -1.286 0.00 0.00 +0.003 A ATOM 10 C LIG 1 -0.385 3.599 -0.838 0.00 0.00 +0.014 A ATOM 11 C LIG 1 -0.770 4.806 -1.412 0.00 0.00 +0.060 A ATOM 12 C LIG 1 -1.710 4.776 -2.422 0.00 0.00 +0.213 A ATOM 13 F LIG 1 -2.086 5.936 -2.979 0.00 0.00 -0.184 F ATOM 14 N LIG 1 -2.279 3.647 -2.887 0.00 0.00 -0.224 NA ENDBRANCH 1 9 BRANCH 3 15 ATOM 15 C LIG 1 2.303 -1.412 -0.852 0.00 0.00 +0.244 C ATOM 16 N LIG 1 3.322 -0.626 -1.345 0.00 0.00 -0.307 N ATOM 17 H LIG 1 3.266 0.377 -1.247 0.00 0.00 +0.149 HD ATOM 18 O LIG 1 2.401 -2.623 -0.687 0.00 0.00 -0.270 OA BRANCH 16 19 ATOM 19 C LIG 1 4.625 -1.182 -1.634 0.00 0.00 +0.140 C BRANCH 19 20 ATOM 20 C LIG 1 5.558 -0.991 -0.465 0.00 0.00 -0.029 A ATOM 21 C LIG 1 6.397 0.130 -0.392 0.00 0.00 +0.026 A ATOM 22 C LIG 1 7.240 0.319 0.710 0.00 0.00 +0.060 A ATOM 23 CL LIG 1 8.241 1.728 0.720 0.00 0.00 -0.082 Cl ATOM 24 C LIG 1 7.247 -0.614 1.752 0.00 0.00 +0.059 A ATOM 25 CL LIG 1 8.257 -0.443 3.143 0.00 0.00 -0.082 Cl ATOM 26 C LIG 1 6.408 -1.729 1.689 0.00 0.00 +0.022 A ATOM 27 C LIG 1 5.567 -1.914 0.590 0.00 0.00 +0.007 A ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 3 15 BRANCH 5 28 ATOM 28 C LIG 1 -1.892 -1.387 1.881 0.00 0.00 +0.158 C BRANCH 28 29 ATOM 29 N LIG 1 -2.974 -2.100 1.226 0.00 0.00 -0.330 N ATOM 30 C LIG 1 -4.303 -1.758 1.221 0.00 0.00 +0.113 A ATOM 31 N LIG 1 -5.017 -2.648 0.565 0.00 0.00 -0.240 NA ATOM 32 C LIG 1 -4.127 -3.597 0.140 0.00 0.00 +0.130 A ATOM 33 C LIG 1 -2.853 -3.285 0.548 0.00 0.00 +0.107 A BRANCH 30 34 ATOM 34 C LIG 1 -4.938 -0.505 1.898 0.00 0.00 +0.055 C ATOM 35 C LIG 1 -5.103 0.753 1.087 0.00 0.00 +0.012 C ATOM 36 C LIG 1 -6.309 -0.054 1.465 0.00 0.00 +0.012 C ENDBRANCH 30 34 ENDBRANCH 28 29 ENDBRANCH 5 28 TORSDOF 7