REMARK Name = BDB019238 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.548 -0.773 1.266 0.00 0.00 -0.279 NA ATOM 2 C LIG 1 -1.846 0.325 0.314 0.00 0.00 +0.134 C ATOM 3 C LIG 1 -2.839 0.023 -0.790 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -3.965 0.838 -0.638 0.00 0.00 +0.040 A ATOM 5 C LIG 1 -5.039 0.797 -1.502 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -4.964 -0.104 -2.563 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -3.842 -0.931 -2.740 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -6.271 -0.205 -3.681 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -3.828 1.654 0.473 0.00 0.00 -0.283 N ATOM 10 H LIG 1 -4.506 2.323 0.804 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -2.766 -0.872 -1.846 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -2.616 1.437 1.122 0.00 0.00 +0.243 C ATOM 13 O LIG 1 -2.257 2.006 2.142 0.00 0.00 -0.273 OA ATOM 14 C LIG 1 -0.467 0.815 -0.207 0.00 0.00 +0.068 C ATOM 15 C LIG 1 0.497 0.335 0.897 0.00 0.00 +0.082 C ATOM 16 C LIG 1 1.911 0.217 0.428 0.00 0.00 +0.116 A ATOM 17 N LIG 1 2.738 1.208 0.173 0.00 0.00 -0.232 NA ATOM 18 C LIG 1 3.906 0.621 -0.246 0.00 0.00 +0.090 A ATOM 19 C LIG 1 3.797 -0.767 -0.239 0.00 0.00 +0.069 A ATOM 20 C LIG 1 4.844 -1.613 -0.618 0.00 0.00 +0.029 A ATOM 21 C LIG 1 6.037 -0.998 -1.018 0.00 0.00 +0.017 A ATOM 22 C LIG 1 6.173 0.399 -1.034 0.00 0.00 +0.061 A ATOM 23 C LIG 1 5.106 1.224 -0.648 0.00 0.00 +0.044 A ATOM 24 N LIG 1 2.517 -0.994 0.197 0.00 0.00 -0.327 N ATOM 25 C LIG 1 1.890 -2.276 0.434 0.00 0.00 +0.125 C ATOM 26 C LIG 1 0.367 -2.181 0.420 0.00 0.00 +0.041 C ATOM 27 C LIG 1 -0.111 -1.021 1.315 0.00 0.00 +0.071 C ENDROOT BRANCH 14 28 ATOM 28 C LIG 1 -0.388 2.268 -0.643 0.00 0.00 -0.004 A ATOM 29 C LIG 1 -0.699 2.601 -1.972 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -1.045 1.623 -2.825 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -0.655 3.921 -2.423 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 -1.049 4.304 -4.055 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 -0.294 4.943 -1.549 0.00 0.00 +0.023 A ATOM 34 C LIG 1 0.020 4.635 -0.226 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -0.028 3.311 0.223 0.00 0.00 +0.007 A ENDBRANCH 14 28 BRANCH 22 36 ATOM 36 C LIG 1 7.470 0.968 -1.472 0.00 0.00 +0.337 C ATOM 37 O LIG 1 8.437 0.329 -1.844 0.00 0.00 -0.245 OA BRANCH 36 38 ATOM 38 O LIG 1 7.498 2.310 -1.419 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 8.399 2.544 -1.725 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 22 36 BRANCH 1 40 ATOM 40 C LIG 1 -2.493 -1.865 1.426 0.00 0.00 +0.114 C BRANCH 40 41 ATOM 41 C LIG 1 -2.345 -2.613 2.761 0.00 0.00 +0.175 C BRANCH 41 43 ATOM 42 C LIG 1 -3.255 -4.377 4.035 0.00 0.00 +0.194 C ATOM 43 O LIG 1 -3.329 -3.651 2.814 0.00 0.00 -0.382 OA ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 1 40 TORSDOF 6