REMARK Name = BDB040336 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.337 -2.054 -0.595 0.00 0.00 -0.263 N ATOM 2 C LIG 1 0.288 -0.803 -0.649 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -0.170 0.325 -0.662 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.734 -1.048 -0.701 0.00 0.00 +0.044 A ATOM 5 C LIG 1 1.949 -2.419 -0.682 0.00 0.00 +0.001 A ATOM 6 C LIG 1 3.237 -2.912 -0.718 0.00 0.00 +0.047 A ATOM 7 C LIG 1 4.304 -2.009 -0.775 0.00 0.00 +0.025 A ATOM 8 C LIG 1 4.079 -0.611 -0.801 0.00 0.00 -0.031 A ATOM 9 CL LIG 1 3.541 -4.602 -0.691 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 2.765 -0.125 -0.757 0.00 0.00 +0.018 A ATOM 11 C LIG 1 0.644 -3.133 -0.619 0.00 0.00 +0.151 C ENDROOT BRANCH 1 14 ATOM 12 C LIG 1 -4.070 -1.470 -0.416 0.00 0.00 -0.032 A ATOM 13 C LIG 1 -2.671 -1.259 -0.471 0.00 0.00 +0.028 A ATOM 14 C LIG 1 -1.735 -2.304 -0.529 0.00 0.00 +0.037 A ATOM 15 C LIG 1 -2.227 -3.614 -0.518 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -3.598 -3.865 -0.454 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -4.502 -2.807 -0.403 0.00 0.00 +0.004 A BRANCH 12 18 ATOM 18 C LIG 1 -5.111 -0.240 -0.345 0.00 0.00 +0.080 C ATOM 19 C LIG 1 -4.815 0.974 -1.272 0.00 0.00 +0.177 C ATOM 20 O LIG 1 -6.212 1.047 -1.662 0.00 0.00 -0.378 OA ATOM 21 C LIG 1 -6.376 -0.341 -1.254 0.00 0.00 +0.177 C BRANCH 18 22 ATOM 22 C LIG 1 -5.321 0.165 1.125 0.00 0.00 +0.248 C ATOM 23 F LIG 1 -4.316 1.028 1.471 0.00 0.00 -0.236 F BRANCH 22 26 ATOM 24 C LIG 1 -6.127 3.198 1.467 0.00 0.00 +0.151 C ATOM 25 N LIG 1 -6.977 2.049 1.624 0.00 0.00 -0.318 N ATOM 26 C LIG 1 -6.654 0.723 1.492 0.00 0.00 +0.168 A ATOM 27 N LIG 1 -7.728 0.004 1.767 0.00 0.00 -0.132 NA ATOM 28 N LIG 1 -8.760 0.861 2.053 0.00 0.00 -0.138 NA ATOM 29 C LIG 1 -8.296 2.084 1.961 0.00 0.00 +0.224 A ENDBRANCH 22 26 ENDBRANCH 18 22 ENDBRANCH 12 18 ENDBRANCH 1 14 BRANCH 8 30 ATOM 30 C LIG 1 5.252 0.343 -0.845 0.00 0.00 +0.117 C BRANCH 30 31 ATOM 31 N LIG 1 5.925 0.373 0.454 0.00 0.00 -0.307 NA ATOM 32 H LIG 1 5.221 0.531 1.175 0.00 0.00 +0.123 HD BRANCH 31 33 ATOM 33 C LIG 1 7.037 1.339 0.483 0.00 0.00 +0.017 C ATOM 34 C LIG 1 7.466 1.499 1.974 0.00 0.00 +0.022 C ATOM 35 C LIG 1 7.470 3.025 1.740 0.00 0.00 +0.004 C ATOM 36 C LIG 1 6.484 2.790 0.577 0.00 0.00 +0.022 C ATOM 37 C LIG 1 8.170 1.042 -0.482 0.00 0.00 +0.027 C ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 8 30 TORSDOF 7