REMARK Name = BDB047887 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.326 0.632 -4.022 0.00 0.00 +0.150 A ATOM 2 C LIG 1 -1.056 0.293 -2.710 0.00 0.00 +0.106 A ATOM 3 C LIG 1 -2.334 0.359 -2.077 0.00 0.00 +0.127 A ATOM 4 N LIG 1 -3.291 0.685 -2.957 0.00 0.00 -0.077 NA ATOM 5 O LIG 1 -2.658 0.846 -4.170 0.00 0.00 -0.358 OA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -2.671 0.200 -0.669 0.00 0.00 +0.023 A ATOM 7 C LIG 1 -2.919 -1.051 -0.090 0.00 0.00 +0.051 A ATOM 8 CL LIG 1 -2.799 -2.520 -0.995 0.00 0.00 -0.083 Cl ATOM 9 C LIG 1 -3.239 -1.149 1.269 0.00 0.00 +0.024 A ATOM 10 C LIG 1 -3.317 0.001 2.069 0.00 0.00 -0.035 A ATOM 11 C LIG 1 -3.085 1.252 1.484 0.00 0.00 +0.005 A ATOM 12 C LIG 1 -2.764 1.351 0.128 0.00 0.00 +0.012 A BRANCH 10 13 ATOM 13 C LIG 1 -3.683 -0.106 3.532 0.00 0.00 +0.155 C BRANCH 13 14 ATOM 14 C LIG 1 -5.170 -0.123 3.790 0.00 0.00 +0.309 C ATOM 15 O LIG 1 -6.076 -0.122 2.975 0.00 0.00 -0.251 OA BRANCH 14 16 ATOM 16 O LIG 1 -5.449 -0.152 5.111 0.00 0.00 -0.480 OA ATOM 17 H LIG 1 -6.429 -0.165 5.144 0.00 0.00 +0.295 HD ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 3 6 BRANCH 2 18 ATOM 18 C LIG 1 0.262 0.009 -2.183 0.00 0.00 +0.250 C ATOM 19 N LIG 1 0.301 -0.916 -1.164 0.00 0.00 -0.308 N ATOM 20 H LIG 1 -0.504 -1.520 -1.054 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 1.274 0.533 -2.635 0.00 0.00 -0.270 OA BRANCH 19 22 ATOM 22 C LIG 1 1.560 -1.409 -0.635 0.00 0.00 +0.145 C BRANCH 22 23 ATOM 23 C LIG 1 2.366 -0.353 0.128 0.00 0.00 +0.248 C BRANCH 23 24 ATOM 24 O LIG 1 3.418 -1.022 0.827 0.00 0.00 -0.489 OA BRANCH 24 25 ATOM 25 C LIG 1 4.248 -0.265 1.610 0.00 0.00 +0.139 A ATOM 26 C LIG 1 5.207 -0.960 2.371 0.00 0.00 +0.084 A ATOM 27 CL LIG 1 5.313 -2.686 2.319 0.00 0.00 -0.080 Cl ATOM 28 C LIG 1 6.101 -0.276 3.198 0.00 0.00 +0.043 A ATOM 29 C LIG 1 6.043 1.111 3.268 0.00 0.00 +0.043 A ATOM 30 CL LIG 1 7.139 1.963 4.284 0.00 0.00 -0.083 Cl ATOM 31 C LIG 1 5.104 1.817 2.520 0.00 0.00 +0.023 A ATOM 32 C LIG 1 4.208 1.131 1.692 0.00 0.00 +0.048 A ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 2 18 BRANCH 1 34 ATOM 33 C LIG 1 -0.147 -0.556 -5.858 0.00 0.00 +0.012 C ATOM 34 C LIG 1 -0.503 0.789 -5.247 0.00 0.00 +0.074 C ENDBRANCH 1 34 TORSDOF 10