REMARK Name = BDB021684 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.004 -0.304 -1.432 0.00 0.00 -0.278 N ATOM 2 C LIG 1 -1.956 0.726 -1.474 0.00 0.00 +0.307 C ATOM 3 N LIG 1 -1.537 1.934 -0.961 0.00 0.00 -0.269 N ATOM 4 H LIG 1 -0.545 2.062 -0.868 0.00 0.00 +0.156 HD ATOM 5 O LIG 1 -3.078 0.534 -1.938 0.00 0.00 -0.252 OA ENDROOT BRANCH 1 9 ATOM 6 N LIG 1 3.055 -0.127 -0.206 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 2.262 -1.156 0.483 0.00 0.00 +0.086 C ATOM 8 C LIG 1 0.921 -1.454 -0.205 0.00 0.00 +0.038 C ATOM 9 C LIG 1 0.358 -0.183 -0.850 0.00 0.00 +0.080 C ATOM 10 C LIG 1 1.351 0.368 -1.893 0.00 0.00 +0.038 C ATOM 11 C LIG 1 2.792 -0.091 -1.642 0.00 0.00 +0.086 C BRANCH 6 12 ATOM 12 C LIG 1 4.495 -0.104 0.137 0.00 0.00 +0.054 C ATOM 13 C LIG 1 5.269 -1.350 -0.318 0.00 0.00 +0.024 C BRANCH 12 14 ATOM 14 C LIG 1 4.687 0.174 1.648 0.00 0.00 +0.018 C BRANCH 14 16 ATOM 15 C LIG 1 6.806 1.594 1.444 0.00 0.00 +0.004 C ATOM 16 C LIG 1 6.133 0.403 2.107 0.00 0.00 -0.002 C ENDBRANCH 14 16 ENDBRANCH 12 14 ENDBRANCH 6 12 ENDBRANCH 1 9 BRANCH 3 17 ATOM 17 C LIG 1 -2.312 3.093 -0.741 0.00 0.00 +0.035 A ATOM 18 C LIG 1 -1.626 4.259 -0.374 0.00 0.00 +0.035 A ATOM 19 C LIG 1 -2.312 5.460 -0.117 0.00 0.00 +0.057 A ATOM 20 C LIG 1 -3.707 5.483 -0.244 0.00 0.00 +0.012 A ATOM 21 C LIG 1 -4.397 4.326 -0.600 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.703 3.137 -0.843 0.00 0.00 +0.023 A BRANCH 19 23 ATOM 23 C LIG 1 -1.551 6.708 0.250 0.00 0.00 +0.417 C ATOM 24 F LIG 1 -2.281 7.586 0.993 0.00 0.00 -0.166 F ATOM 25 F LIG 1 -1.134 7.401 -0.846 0.00 0.00 -0.166 F ATOM 26 F LIG 1 -0.428 6.451 0.977 0.00 0.00 -0.166 F ENDBRANCH 19 23 ENDBRANCH 3 17 BRANCH 1 27 ATOM 27 C LIG 1 -1.350 -1.537 -2.157 0.00 0.00 +0.144 C BRANCH 27 28 ATOM 28 C LIG 1 -1.860 -2.656 -1.274 0.00 0.00 -0.028 A ATOM 29 C LIG 1 -2.890 -2.439 -0.343 0.00 0.00 +0.028 A ATOM 30 C LIG 1 -3.377 -3.475 0.465 0.00 0.00 +0.034 A ATOM 31 C LIG 1 -2.830 -4.750 0.328 0.00 0.00 +0.023 A ATOM 32 C LIG 1 -1.820 -4.988 -0.607 0.00 0.00 +0.002 A ATOM 33 C LIG 1 -1.342 -3.950 -1.407 0.00 0.00 +0.005 A BRANCH 30 34 ATOM 34 N LIG 1 -4.407 -3.150 1.368 0.00 0.00 -0.285 N ATOM 35 H LIG 1 -4.708 -2.179 1.369 0.00 0.00 +0.155 HD ATOM 36 C LIG 1 -5.019 -3.967 2.300 0.00 0.00 +0.232 C ATOM 37 O LIG 1 -4.761 -5.153 2.497 0.00 0.00 -0.274 OA BRANCH 36 38 ATOM 38 C LIG 1 -6.156 -3.309 3.068 0.00 0.00 +0.204 C ATOM 39 CL LIG 1 -5.941 -1.550 3.226 0.00 0.00 -0.116 Cl ENDBRANCH 36 38 ENDBRANCH 30 34 ENDBRANCH 27 28 ENDBRANCH 1 27 TORSDOF 10