REMARK Name = BDB007394 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.164 0.046 0.918 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -1.590 0.841 -0.326 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -3.043 0.309 -0.579 0.00 0.00 +0.098 C ATOM 4 C LIG 1 -4.182 1.293 -0.375 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -4.869 1.456 -1.581 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -5.944 2.308 -1.718 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -6.340 3.020 -0.581 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -5.671 2.866 0.649 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -7.663 4.112 -0.688 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -4.300 0.664 -2.569 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -4.588 0.628 -3.540 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -4.580 1.994 0.758 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -3.207 -0.044 -2.088 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -2.520 -0.795 -2.759 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -3.191 -0.936 0.354 0.00 0.00 +0.075 C ATOM 16 N LIG 1 -1.802 -1.274 0.709 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 -1.747 -1.815 1.575 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 18 ATOM 18 C LIG 1 -1.388 2.352 -0.283 0.00 0.00 -0.004 A ATOM 19 C LIG 1 -1.503 3.081 -1.480 0.00 0.00 +0.145 A ATOM 20 F LIG 1 -1.761 2.419 -2.620 0.00 0.00 -0.204 F ATOM 21 C LIG 1 -1.347 4.469 -1.511 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 -1.514 5.339 -2.987 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 -1.055 5.163 -0.341 0.00 0.00 +0.023 A ATOM 24 C LIG 1 -0.917 4.460 0.856 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -1.081 3.068 0.886 0.00 0.00 +0.007 A ENDBRANCH 2 18 BRANCH 1 28 ATOM 26 N LIG 1 1.189 -0.272 0.136 0.00 0.00 -0.311 N ATOM 27 H LIG 1 0.840 -0.144 -0.813 0.00 0.00 +0.149 HD ATOM 28 C LIG 1 0.334 -0.140 1.209 0.00 0.00 +0.231 C ATOM 29 O LIG 1 0.725 -0.234 2.380 0.00 0.00 -0.274 OA BRANCH 26 33 ATOM 30 C LIG 1 5.413 -0.453 0.329 0.00 0.00 +0.177 C ATOM 31 C LIG 1 4.788 -0.635 -1.051 0.00 0.00 +0.046 C ATOM 32 C LIG 1 3.291 -0.951 -0.965 0.00 0.00 +0.026 C ATOM 33 C LIG 1 2.625 -0.416 0.317 0.00 0.00 +0.073 C ATOM 34 C LIG 1 3.277 0.907 0.743 0.00 0.00 +0.026 C ATOM 35 C LIG 1 4.760 0.726 1.072 0.00 0.00 +0.046 C BRANCH 30 36 ATOM 36 O LIG 1 6.819 -0.164 0.230 0.00 0.00 -0.460 OA BRANCH 36 37 ATOM 37 C LIG 1 7.639 -1.240 0.010 0.00 0.00 +0.324 C ATOM 38 O LIG 1 7.252 -2.399 -0.111 0.00 0.00 -0.249 OA BRANCH 37 40 ATOM 39 C LIG 1 9.998 -1.804 -0.696 0.00 0.00 +0.035 C ATOM 40 C LIG 1 9.115 -0.806 0.044 0.00 0.00 +0.158 C BRANCH 40 41 ATOM 41 N LIG 1 9.303 0.534 -0.551 0.00 0.00 -0.319 NA ATOM 42 H LIG 1 10.232 0.880 -0.316 0.00 0.00 +0.119 HD ATOM 43 H LIG 1 8.634 1.174 -0.120 0.00 0.00 +0.119 HD ENDBRANCH 40 41 ENDBRANCH 37 40 ENDBRANCH 36 37 ENDBRANCH 30 36 ENDBRANCH 26 33 ENDBRANCH 1 28 BRANCH 15 44 ATOM 44 C LIG 1 -3.977 -2.135 -0.223 0.00 0.00 +0.026 C BRANCH 44 45 ATOM 45 C LIG 1 -4.540 -3.195 0.780 0.00 0.00 -0.036 C ATOM 46 C LIG 1 -5.266 -4.283 -0.050 0.00 0.00 +0.010 C ATOM 47 C LIG 1 -5.567 -2.552 1.741 0.00 0.00 +0.010 C ATOM 48 C LIG 1 -3.442 -3.887 1.608 0.00 0.00 +0.010 C ENDBRANCH 44 45 ENDBRANCH 15 44 TORSDOF 9