REMARK Name = BDB014351 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.227 -0.431 1.141 0.00 0.00 +0.064 A ATOM 2 N LIG 1 -1.111 0.384 0.969 0.00 0.00 -0.338 N ATOM 3 C LIG 1 -1.514 1.632 0.501 0.00 0.00 +0.094 A ATOM 4 C LIG 1 -2.849 1.493 0.130 0.00 0.00 +0.094 A ATOM 5 N LIG 1 -3.572 2.463 -0.461 0.00 0.00 -0.220 NA ATOM 6 C LIG 1 -2.888 3.594 -0.651 0.00 0.00 +0.240 A ATOM 7 N LIG 1 -1.604 3.856 -0.295 0.00 0.00 -0.220 NA ATOM 8 C LIG 1 -0.896 2.874 0.313 0.00 0.00 +0.101 A ATOM 9 C LIG 1 -3.284 0.216 0.521 0.00 0.00 +0.055 A ENDROOT BRANCH 8 10 ATOM 10 C LIG 1 0.434 3.252 0.765 0.00 0.00 +0.022 A ATOM 11 C LIG 1 0.764 3.317 2.126 0.00 0.00 +0.033 A ATOM 12 C LIG 1 2.046 3.702 2.512 0.00 0.00 +0.060 A ATOM 13 CL LIG 1 2.472 3.766 4.172 0.00 0.00 -0.082 Cl ATOM 14 C LIG 1 2.965 4.026 1.527 0.00 0.00 +0.130 A ATOM 15 N LIG 1 2.685 3.995 0.203 0.00 0.00 -0.261 NA ATOM 16 C LIG 1 1.427 3.624 -0.141 0.00 0.00 +0.120 A ENDBRANCH 8 10 BRANCH 1 18 ATOM 17 C LIG 1 -3.582 -2.085 2.489 0.00 0.00 +0.061 C ATOM 18 C LIG 1 -2.215 -1.779 1.860 0.00 0.00 +0.193 C ATOM 19 F LIG 1 -1.360 -1.659 2.929 0.00 0.00 -0.229 F BRANCH 18 20 ATOM 20 C LIG 1 -1.852 -2.936 0.928 0.00 0.00 +0.119 A ATOM 21 C LIG 1 -0.936 -3.902 1.335 0.00 0.00 +0.148 A ATOM 22 F LIG 1 -0.335 -3.841 2.530 0.00 0.00 -0.203 F ATOM 23 C LIG 1 -0.630 -4.961 0.487 0.00 0.00 +0.042 A ATOM 24 C LIG 1 -1.251 -5.039 -0.754 0.00 0.00 +0.022 A ATOM 25 C LIG 1 -2.160 -4.052 -1.094 0.00 0.00 +0.111 A ATOM 26 N LIG 1 -2.475 -3.014 -0.287 0.00 0.00 -0.253 NA ENDBRANCH 18 20 ENDBRANCH 1 18 BRANCH 6 27 ATOM 27 C LIG 1 -3.600 4.744 -1.315 0.00 0.00 +0.374 C ATOM 28 O LIG 1 -4.746 4.741 -1.730 0.00 0.00 -0.242 OA BRANCH 27 29 ATOM 29 O LIG 1 -2.781 5.830 -1.400 0.00 0.00 -0.475 OA ATOM 30 H LIG 1 -1.907 5.618 -0.997 0.00 0.00 +0.296 HD ENDBRANCH 27 29 ENDBRANCH 6 27 BRANCH 2 31 ATOM 31 C LIG 1 0.274 -0.028 1.186 0.00 0.00 +0.125 C BRANCH 31 32 ATOM 32 C LIG 1 1.129 -0.078 -0.098 0.00 0.00 +0.009 C ATOM 33 C LIG 1 0.712 -1.228 -1.027 0.00 0.00 +0.005 C ATOM 34 C LIG 1 1.596 -1.296 -2.272 0.00 0.00 +0.003 C ATOM 35 C LIG 1 3.080 -1.413 -1.907 0.00 0.00 -0.014 C ATOM 36 C LIG 1 3.946 -1.427 -3.165 0.00 0.00 +0.007 C ATOM 37 C LIG 1 3.502 -0.275 -0.970 0.00 0.00 +0.003 C ATOM 38 C LIG 1 2.615 -0.207 0.271 0.00 0.00 +0.005 C ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 7