REMARK Name = BDB029731 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.953 0.870 0.907 0.00 0.00 +0.149 A ATOM 2 N LIG 1 1.194 0.598 -0.245 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.103 0.590 0.169 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.472 0.427 -0.365 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.266 0.753 0.868 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.438 1.008 1.998 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.740 1.297 3.144 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.092 0.903 1.491 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.163 1.092 1.954 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.693 0.849 0.870 0.00 0.00 +0.044 A ATOM 11 C LIG 1 -4.422 0.900 2.071 0.00 0.00 +0.073 A ATOM 12 C LIG 1 -5.803 0.985 2.022 0.00 0.00 +0.171 A ATOM 13 O LIG 1 -6.631 1.031 3.102 0.00 0.00 -0.452 OA ATOM 14 C LIG 1 -7.918 1.115 2.457 0.00 0.00 +0.467 C ATOM 15 O LIG 1 -7.835 1.111 1.017 0.00 0.00 -0.450 OA ATOM 16 C LIG 1 -6.491 1.027 0.839 0.00 0.00 +0.201 A ATOM 17 C LIG 1 -5.812 0.986 -0.353 0.00 0.00 +0.170 A ATOM 18 F LIG 1 -6.462 1.036 -1.523 0.00 0.00 -0.201 F ATOM 19 C LIG 1 -4.417 0.898 -0.342 0.00 0.00 +0.066 A ENDBRANCH 5 10 BRANCH 4 20 ATOM 20 C LIG 1 -1.752 -0.974 -0.884 0.00 0.00 -0.021 A ATOM 21 C LIG 1 -1.621 -2.107 -0.059 0.00 0.00 +0.007 A ATOM 22 C LIG 1 -1.887 -3.387 -0.552 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -2.289 -3.549 -1.875 0.00 0.00 +0.041 A ATOM 24 CL LIG 1 -2.612 -5.125 -2.484 0.00 0.00 -0.084 Cl ATOM 25 C LIG 1 -2.428 -2.443 -2.709 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -2.161 -1.163 -2.217 0.00 0.00 +0.007 A ENDBRANCH 4 20 BRANCH 1 30 ATOM 27 C LIG 1 6.089 1.355 1.156 0.00 0.00 +0.321 A ATOM 28 N LIG 1 5.656 0.169 0.705 0.00 0.00 -0.159 NA ATOM 29 C LIG 1 4.316 0.014 0.643 0.00 0.00 +0.231 A ATOM 30 C LIG 1 3.405 1.001 0.975 0.00 0.00 +0.097 A ATOM 31 C LIG 1 3.978 2.163 1.448 0.00 0.00 +0.133 A ATOM 32 N LIG 1 5.308 2.374 1.532 0.00 0.00 -0.202 NA BRANCH 27 34 ATOM 33 C LIG 1 8.240 0.471 0.946 0.00 0.00 +0.280 C ATOM 34 O LIG 1 7.441 1.607 1.242 0.00 0.00 -0.466 OA ENDBRANCH 27 34 BRANCH 29 35 ATOM 35 O LIG 1 3.816 -1.199 0.205 0.00 0.00 -0.479 OA ATOM 36 C LIG 1 4.809 -2.210 0.063 0.00 0.00 +0.279 C ENDBRANCH 29 35 ENDBRANCH 1 30 BRANCH 2 37 ATOM 37 C LIG 1 1.707 0.493 -1.608 0.00 0.00 +0.083 C ATOM 38 C LIG 1 1.080 1.523 -2.550 0.00 0.00 +0.030 C ATOM 39 C LIG 1 1.598 -0.920 -2.179 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 6