REMARK Name = BDB019214 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.203 -1.785 1.487 0.00 0.00 +0.039 A ATOM 2 C LIG 1 2.038 -1.708 2.289 0.00 0.00 +0.043 A ATOM 3 C LIG 1 0.863 -1.497 1.554 0.00 0.00 +0.094 A ATOM 4 C LIG 1 0.908 -1.390 0.099 0.00 0.00 +0.023 A ATOM 5 C LIG 1 -0.377 -1.198 -0.301 0.00 0.00 +0.049 A ATOM 6 C LIG 1 -1.240 -1.011 -1.476 0.00 0.00 +0.076 C ATOM 7 C LIG 1 -2.686 -1.059 -0.870 0.00 0.00 +0.089 C ATOM 8 N LIG 1 -3.498 0.119 -1.243 0.00 0.00 -0.279 NA ATOM 9 C LIG 1 -4.150 0.586 0.018 0.00 0.00 +0.135 C ATOM 10 C LIG 1 -4.656 2.007 -0.060 0.00 0.00 +0.004 A ATOM 11 C LIG 1 -6.028 2.027 0.209 0.00 0.00 +0.040 A ATOM 12 C LIG 1 -6.766 3.190 0.218 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -6.084 4.375 -0.060 0.00 0.00 +0.043 A ATOM 14 C LIG 1 -4.706 4.377 -0.340 0.00 0.00 +0.020 A ATOM 15 CL LIG 1 -6.949 5.865 -0.066 0.00 0.00 -0.083 Cl ATOM 16 N LIG 1 -6.494 0.740 0.440 0.00 0.00 -0.283 N ATOM 17 H LIG 1 -7.451 0.489 0.642 0.00 0.00 +0.155 HD ATOM 18 C LIG 1 -3.980 3.182 -0.344 0.00 0.00 +0.009 A ATOM 19 C LIG 1 -3.062 0.352 1.090 0.00 0.00 +0.082 C ATOM 20 C LIG 1 -5.472 -0.198 0.339 0.00 0.00 +0.243 C ATOM 21 O LIG 1 -5.604 -1.406 0.467 0.00 0.00 -0.273 OA ATOM 22 C LIG 1 -2.516 -1.017 0.681 0.00 0.00 +0.135 C ATOM 23 N LIG 1 -1.091 -1.174 0.846 0.00 0.00 -0.262 N ATOM 24 C LIG 1 2.023 -1.477 -0.719 0.00 0.00 +0.012 A ATOM 25 N LIG 1 -0.415 -1.367 1.976 0.00 0.00 -0.171 NA ATOM 26 C LIG 1 3.189 -1.686 0.049 0.00 0.00 +0.014 A ENDROOT BRANCH 19 27 ATOM 27 C LIG 1 -3.489 0.515 2.540 0.00 0.00 -0.003 A ATOM 28 C LIG 1 -3.279 1.752 3.175 0.00 0.00 +0.145 A ATOM 29 F LIG 1 -2.697 2.748 2.488 0.00 0.00 -0.204 F ATOM 30 C LIG 1 -3.665 1.966 4.499 0.00 0.00 +0.076 A ATOM 31 CL LIG 1 -3.408 3.494 5.251 0.00 0.00 -0.081 Cl ATOM 32 C LIG 1 -4.271 0.942 5.221 0.00 0.00 +0.023 A ATOM 33 C LIG 1 -4.489 -0.292 4.612 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -4.103 -0.504 3.283 0.00 0.00 +0.007 A ENDBRANCH 19 27 BRANCH 1 37 ATOM 35 N LIG 1 5.612 -1.455 1.621 0.00 0.00 -0.309 N ATOM 36 H LIG 1 5.484 -0.712 0.944 0.00 0.00 +0.149 HD ATOM 37 C LIG 1 4.491 -2.005 2.205 0.00 0.00 +0.244 C ATOM 38 O LIG 1 4.513 -2.619 3.265 0.00 0.00 -0.270 OA BRANCH 35 39 ATOM 39 C LIG 1 6.879 -1.425 2.331 0.00 0.00 +0.132 C BRANCH 39 40 ATOM 40 C LIG 1 8.044 -1.191 1.371 0.00 0.00 +0.178 C BRANCH 40 41 ATOM 41 O LIG 1 7.842 0.055 0.692 0.00 0.00 -0.376 OA BRANCH 41 42 ATOM 42 C LIG 1 8.883 0.358 -0.238 0.00 0.00 +0.188 C BRANCH 42 43 ATOM 43 C LIG 1 10.103 0.983 0.444 0.00 0.00 +0.187 C BRANCH 43 45 ATOM 44 C LIG 1 11.925 0.316 -0.930 0.00 0.00 +0.194 C ATOM 45 O LIG 1 11.096 1.387 -0.499 0.00 0.00 -0.381 OA ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 35 39 ENDBRANCH 1 37 BRANCH 8 46 ATOM 46 C LIG 1 -4.414 -0.105 -2.371 0.00 0.00 +0.089 C BRANCH 46 47 ATOM 47 C LIG 1 -3.665 -0.206 -3.707 0.00 0.00 +0.003 C ATOM 48 C LIG 1 -3.270 -1.623 -4.213 0.00 0.00 +0.005 C ATOM 49 C LIG 1 -4.587 -1.652 -5.009 0.00 0.00 +0.001 C ATOM 50 C LIG 1 -4.575 -0.115 -4.965 0.00 0.00 +0.005 C ENDBRANCH 46 47 ENDBRANCH 8 46 TORSDOF 10