REMARK Name = BDB055985 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.739 -1.105 0.678 0.00 0.00 +0.094 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.560 -1.262 2.134 0.00 0.00 -0.324 NA ATOM 3 H LIG 1 -1.477 -1.100 2.563 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 0.015 -0.478 2.462 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 0.587 -0.763 -0.059 0.00 0.00 +0.133 C BRANCH 5 6 ATOM 6 O LIG 1 1.095 0.488 0.401 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 2.035 0.550 0.159 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 1.656 -1.878 -0.025 0.00 0.00 +0.045 C BRANCH 8 9 ATOM 9 C LIG 1 2.374 -2.160 1.313 0.00 0.00 +0.077 C BRANCH 9 10 ATOM 10 C LIG 1 3.116 -0.940 1.861 0.00 0.00 +0.216 C ATOM 11 N LIG 1 4.023 -0.370 0.982 0.00 0.00 -0.314 N ATOM 12 H LIG 1 4.375 -0.985 0.260 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 2.924 -0.512 2.995 0.00 0.00 -0.276 OA BRANCH 11 14 ATOM 14 C LIG 1 4.942 0.657 1.456 0.00 0.00 +0.113 C BRANCH 14 15 ATOM 15 C LIG 1 5.579 1.512 0.333 0.00 0.00 +0.009 C ATOM 16 C LIG 1 4.507 2.166 -0.572 0.00 0.00 +0.011 C ATOM 17 C LIG 1 4.485 1.329 -1.842 0.00 0.00 +0.001 C ATOM 18 C LIG 1 5.945 0.965 -2.034 0.00 0.00 +0.001 C ATOM 19 C LIG 1 6.442 0.648 -0.627 0.00 0.00 +0.011 C BRANCH 15 20 ATOM 20 C LIG 1 6.435 2.616 0.990 0.00 0.00 +0.164 C BRANCH 20 21 ATOM 21 O LIG 1 7.457 2.043 1.796 0.00 0.00 -0.394 OA ATOM 22 H LIG 1 7.943 2.778 2.209 0.00 0.00 +0.209 HD ENDBRANCH 20 21 ENDBRANCH 15 20 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 9 24 ATOM 23 C LIG 1 2.697 -4.689 1.085 0.00 0.00 +0.004 C ATOM 24 C LIG 1 3.375 -3.329 1.188 0.00 0.00 +0.009 C ENDBRANCH 9 24 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 25 ATOM 25 C LIG 1 -1.819 -0.004 0.410 0.00 0.00 +0.106 C BRANCH 25 26 ATOM 26 N LIG 1 -3.066 -0.182 1.211 0.00 0.00 -0.286 NA ATOM 27 C LIG 1 -3.957 1.016 1.254 0.00 0.00 +0.033 C ATOM 28 C LIG 1 -5.080 0.797 2.302 0.00 0.00 +0.029 C ATOM 29 C LIG 1 -3.204 2.288 1.711 0.00 0.00 +0.029 C ATOM 30 C LIG 1 -4.591 1.284 -0.137 0.00 0.00 +0.135 C ATOM 31 N LIG 1 -5.205 0.103 -0.746 0.00 0.00 -0.267 N ATOM 32 C LIG 1 -4.540 -1.127 -0.621 0.00 0.00 +0.234 C ATOM 33 O LIG 1 -4.547 -2.008 -1.483 0.00 0.00 -0.274 OA ATOM 34 C LIG 1 -3.827 -1.361 0.717 0.00 0.00 +0.181 C BRANCH 31 35 ATOM 35 C LIG 1 -6.143 0.284 -1.818 0.00 0.00 +0.055 A ATOM 36 C LIG 1 -7.217 -0.609 -2.026 0.00 0.00 +0.062 A ATOM 37 CL LIG 1 -7.616 -1.873 -0.906 0.00 0.00 -0.082 Cl ATOM 38 C LIG 1 -8.103 -0.421 -3.094 0.00 0.00 +0.022 A ATOM 39 C LIG 1 -7.949 0.662 -3.956 0.00 0.00 +0.002 A ATOM 40 C LIG 1 -6.918 1.571 -3.742 0.00 0.00 +0.002 A ATOM 41 C LIG 1 -6.028 1.389 -2.678 0.00 0.00 +0.025 A ENDBRANCH 31 35 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 14