REMARK Name = BDB039967 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.182 -0.699 1.024 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -1.321 -1.043 1.761 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -1.506 -1.905 2.601 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -2.394 -0.133 1.344 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -3.703 -0.079 1.788 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -4.552 0.885 1.228 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -4.043 1.768 0.244 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -2.707 1.701 -0.198 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -1.894 0.729 0.376 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.455 0.414 0.123 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 3.456 -1.449 0.330 0.00 0.00 -0.032 A ATOM 12 C LIG 1 2.161 -0.874 0.295 0.00 0.00 +0.028 A ATOM 13 C LIG 1 1.097 -1.317 1.104 0.00 0.00 +0.037 A ATOM 14 C LIG 1 1.350 -2.373 1.981 0.00 0.00 +0.023 A ATOM 15 C LIG 1 2.615 -2.959 2.052 0.00 0.00 +0.002 A ATOM 16 C LIG 1 3.649 -2.500 1.241 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 4.647 -0.902 -0.608 0.00 0.00 +0.080 C ATOM 18 C LIG 1 4.288 -0.628 -2.104 0.00 0.00 +0.177 C ATOM 19 O LIG 1 5.518 -1.275 -2.533 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 5.571 -1.970 -1.261 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 5.436 0.181 0.152 0.00 0.00 +0.248 C ATOM 22 F LIG 1 6.423 -0.442 0.868 0.00 0.00 -0.236 F BRANCH 21 25 ATOM 23 C LIG 1 8.382 0.546 -0.907 0.00 0.00 +0.151 C ATOM 24 N LIG 1 7.269 1.432 -1.114 0.00 0.00 -0.318 N ATOM 25 C LIG 1 5.983 1.304 -0.658 0.00 0.00 +0.168 A ATOM 26 N LIG 1 5.295 2.361 -1.050 0.00 0.00 -0.132 NA ATOM 27 N LIG 1 6.126 3.170 -1.784 0.00 0.00 -0.138 NA ATOM 28 C LIG 1 7.307 2.599 -1.815 0.00 0.00 +0.224 A ENDBRANCH 21 25 ENDBRANCH 17 21 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 29 ATOM 29 C LIG 1 -2.171 2.641 -1.244 0.00 0.00 +0.418 C ATOM 30 F LIG 1 -1.171 3.428 -0.763 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -1.641 1.975 -2.307 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -3.107 3.484 -1.756 0.00 0.00 -0.166 F ENDBRANCH 8 29 BRANCH 6 33 ATOM 33 C LIG 1 -5.996 0.989 1.678 0.00 0.00 +0.119 C BRANCH 33 34 ATOM 34 N LIG 1 -6.974 0.217 0.924 0.00 0.00 -0.295 NA ATOM 35 C LIG 1 -6.902 -1.240 1.046 0.00 0.00 +0.121 C ATOM 36 C LIG 1 -7.705 -1.768 -0.144 0.00 0.00 +0.181 C ATOM 37 F LIG 1 -8.806 -2.441 0.272 0.00 0.00 -0.244 F ATOM 38 C LIG 1 -8.123 -0.534 -0.926 0.00 0.00 +0.053 C ATOM 39 C LIG 1 -7.120 0.520 -0.491 0.00 0.00 +0.087 C ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 7