REMARK Name = BDB061728 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.228 -3.546 0.262 0.00 0.00 +0.062 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.231 -2.446 0.449 0.00 0.00 +0.013 A ATOM 3 S LIG 1 -0.888 -1.078 1.432 0.00 0.00 -0.057 S ATOM 4 C LIG 1 -2.436 -0.462 1.080 0.00 0.00 +0.166 A ATOM 5 N LIG 1 -3.194 -1.180 0.287 0.00 0.00 -0.233 NA ATOM 6 C LIG 1 -2.506 -2.325 -0.070 0.00 0.00 +0.124 A BRANCH 4 7 ATOM 7 N LIG 1 -2.730 0.733 1.664 0.00 0.00 -0.248 N ATOM 8 H LIG 1 -2.032 1.160 2.255 0.00 0.00 +0.158 HD ATOM 9 C LIG 1 -3.899 1.430 1.539 0.00 0.00 +0.310 C ATOM 10 N LIG 1 -4.866 0.871 0.746 0.00 0.00 -0.269 N ATOM 11 H LIG 1 -4.611 -0.022 0.329 0.00 0.00 +0.156 HD ATOM 12 O LIG 1 -3.990 2.496 2.144 0.00 0.00 -0.252 OA BRANCH 10 13 ATOM 13 C LIG 1 -6.149 1.365 0.441 0.00 0.00 +0.036 A ATOM 14 C LIG 1 -6.947 0.584 -0.403 0.00 0.00 +0.043 A ATOM 15 C LIG 1 -8.231 1.008 -0.749 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -9.200 0.035 -1.788 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -8.734 2.211 -0.263 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -7.945 2.994 0.577 0.00 0.00 +0.003 A ATOM 19 C LIG 1 -6.658 2.572 0.927 0.00 0.00 +0.023 A ENDBRANCH 10 13 ENDBRANCH 4 7 ENDBRANCH 1 2 BRANCH 1 20 ATOM 20 C LIG 1 0.539 -3.427 -1.065 0.00 0.00 +0.108 C BRANCH 20 21 ATOM 21 N LIG 1 1.368 -2.221 -1.156 0.00 0.00 -0.328 N ATOM 22 H LIG 1 0.837 -1.381 -0.939 0.00 0.00 +0.147 HD BRANCH 21 32 ATOM 23 C LIG 1 5.170 1.111 -0.377 0.00 0.00 +0.158 A ATOM 24 C LIG 1 4.001 1.176 -1.130 0.00 0.00 +0.166 A ATOM 25 F LIG 1 3.702 2.284 -1.825 0.00 0.00 -0.202 F ATOM 26 C LIG 1 3.122 0.103 -1.181 0.00 0.00 +0.055 A ATOM 27 C LIG 1 3.400 -1.079 -0.459 0.00 0.00 +0.043 A ATOM 28 C LIG 1 4.582 -1.160 0.293 0.00 0.00 +0.080 A ATOM 29 N LIG 1 4.921 -2.251 0.982 0.00 0.00 -0.235 NA ATOM 30 C LIG 1 4.081 -3.289 0.914 0.00 0.00 +0.223 A ATOM 31 N LIG 1 2.925 -3.330 0.242 0.00 0.00 -0.220 NA ATOM 32 C LIG 1 2.575 -2.220 -0.429 0.00 0.00 +0.130 A ATOM 33 C LIG 1 5.444 -0.066 0.325 0.00 0.00 +0.077 A BRANCH 23 34 ATOM 34 O LIG 1 5.957 2.229 -0.399 0.00 0.00 -0.489 OA BRANCH 34 36 ATOM 35 C LIG 1 7.870 3.532 0.165 0.00 0.00 +0.048 C ATOM 36 C LIG 1 7.172 2.196 0.346 0.00 0.00 +0.226 C ENDBRANCH 34 36 ENDBRANCH 23 34 ENDBRANCH 21 32 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 8