REMARK Name = BDB019211 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.333 0.724 -0.142 0.00 0.00 +0.039 A ATOM 2 C LIG 1 3.515 -0.354 0.276 0.00 0.00 +0.043 A ATOM 3 C LIG 1 2.209 -0.296 -0.234 0.00 0.00 +0.094 A ATOM 4 C LIG 1 1.795 0.803 -1.097 0.00 0.00 +0.023 A ATOM 5 C LIG 1 0.493 0.565 -1.406 0.00 0.00 +0.049 A ATOM 6 C LIG 1 -0.663 1.085 -2.148 0.00 0.00 +0.076 C ATOM 7 C LIG 1 -1.806 0.079 -1.783 0.00 0.00 +0.089 C ATOM 8 N LIG 1 -2.869 0.694 -0.948 0.00 0.00 -0.279 NA ATOM 9 C LIG 1 -3.311 -0.395 -0.029 0.00 0.00 +0.135 C ATOM 10 C LIG 1 -4.100 0.066 1.175 0.00 0.00 +0.004 A ATOM 11 C LIG 1 -5.312 -0.629 1.226 0.00 0.00 +0.040 A ATOM 12 C LIG 1 -6.237 -0.436 2.229 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -5.917 0.499 3.214 0.00 0.00 +0.043 A ATOM 14 C LIG 1 -4.705 1.212 3.180 0.00 0.00 +0.020 A ATOM 15 CL LIG 1 -7.030 0.790 4.496 0.00 0.00 -0.083 Cl ATOM 16 N LIG 1 -5.426 -1.482 0.138 0.00 0.00 -0.283 N ATOM 17 H LIG 1 -6.223 -2.063 -0.078 0.00 0.00 +0.155 HD ATOM 18 C LIG 1 -3.783 0.997 2.152 0.00 0.00 +0.009 A ATOM 19 C LIG 1 -1.973 -1.065 0.378 0.00 0.00 +0.082 C ATOM 20 C LIG 1 -4.317 -1.394 -0.699 0.00 0.00 +0.243 C ATOM 21 O LIG 1 -4.191 -1.974 -1.765 0.00 0.00 -0.273 OA ATOM 22 C LIG 1 -1.168 -1.054 -0.924 0.00 0.00 +0.135 C ATOM 23 N LIG 1 0.194 -0.588 -0.764 0.00 0.00 -0.262 N ATOM 24 C LIG 1 2.559 1.881 -1.515 0.00 0.00 +0.012 A ATOM 25 N LIG 1 1.173 -1.144 -0.049 0.00 0.00 -0.171 NA ATOM 26 C LIG 1 3.865 1.793 -0.988 0.00 0.00 +0.014 A ENDROOT BRANCH 19 27 ATOM 27 C LIG 1 -2.056 -2.378 1.143 0.00 0.00 -0.003 A ATOM 28 C LIG 1 -2.205 -3.629 0.531 0.00 0.00 +0.145 A ATOM 29 F LIG 1 -2.282 -3.711 -0.804 0.00 0.00 -0.204 F ATOM 30 C LIG 1 -2.292 -4.803 1.286 0.00 0.00 +0.076 A ATOM 31 CL LIG 1 -2.485 -6.330 0.512 0.00 0.00 -0.081 Cl ATOM 32 C LIG 1 -2.231 -4.748 2.676 0.00 0.00 +0.023 A ATOM 33 C LIG 1 -2.083 -3.517 3.308 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -1.997 -2.345 2.550 0.00 0.00 +0.007 A ENDBRANCH 19 27 BRANCH 1 37 ATOM 35 N LIG 1 6.390 -0.395 0.545 0.00 0.00 -0.309 N ATOM 36 H LIG 1 5.938 -1.264 0.292 0.00 0.00 +0.149 HD ATOM 37 C LIG 1 5.749 0.804 0.316 0.00 0.00 +0.244 C ATOM 38 O LIG 1 6.296 1.894 0.439 0.00 0.00 -0.270 OA BRANCH 35 39 ATOM 39 C LIG 1 7.782 -0.455 0.949 0.00 0.00 +0.138 C BRANCH 39 41 ATOM 40 C LIG 1 8.786 0.593 -1.166 0.00 0.00 +0.042 C ATOM 41 C LIG 1 8.795 -0.603 -0.212 0.00 0.00 +0.076 C ATOM 42 C LIG 1 8.557 -1.900 -0.990 0.00 0.00 +0.042 C BRANCH 41 43 ATOM 43 O LIG 1 10.111 -0.702 0.355 0.00 0.00 -0.388 OA ATOM 44 H LIG 1 10.326 0.162 0.750 0.00 0.00 +0.210 HD ENDBRANCH 41 43 ENDBRANCH 39 41 ENDBRANCH 35 39 ENDBRANCH 1 37 BRANCH 8 45 ATOM 45 C LIG 1 -3.888 1.341 -1.792 0.00 0.00 +0.089 C BRANCH 45 46 ATOM 46 C LIG 1 -4.748 2.352 -1.027 0.00 0.00 +0.003 C ATOM 47 C LIG 1 -5.509 3.368 -1.923 0.00 0.00 +0.005 C ATOM 48 C LIG 1 -4.364 4.368 -1.676 0.00 0.00 +0.001 C ATOM 49 C LIG 1 -4.029 3.578 -0.399 0.00 0.00 +0.005 C ENDBRANCH 45 46 ENDBRANCH 8 45 TORSDOF 7