REMARK Name = BDB018058 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.489 0.406 -0.650 0.00 0.00 -0.268 N ATOM 2 C LIG 1 1.617 -0.672 -0.762 0.00 0.00 +0.225 C ATOM 3 O LIG 1 1.987 -1.845 -0.642 0.00 0.00 -0.275 OA ATOM 4 C LIG 1 0.140 -0.411 -1.055 0.00 0.00 +0.103 C ATOM 5 C LIG 1 -0.768 -0.892 0.092 0.00 0.00 +0.069 C ATOM 6 C LIG 1 -2.091 -0.159 -0.228 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -3.063 -0.086 0.928 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -4.247 -0.744 0.584 0.00 0.00 +0.040 A ATOM 9 C LIG 1 -5.316 -0.849 1.448 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -5.175 -0.261 2.705 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -3.995 0.412 3.069 0.00 0.00 +0.020 A ATOM 12 CL LIG 1 -6.475 -0.355 3.832 0.00 0.00 -0.083 Cl ATOM 13 N LIG 1 -4.172 -1.230 -0.713 0.00 0.00 -0.283 N ATOM 14 H LIG 1 -4.906 -1.722 -1.201 0.00 0.00 +0.155 HD ATOM 15 C LIG 1 -2.925 0.506 2.173 0.00 0.00 +0.009 A ATOM 16 N LIG 1 -1.649 1.187 -0.688 0.00 0.00 -0.281 NA ATOM 17 C LIG 1 -2.949 -0.923 -1.304 0.00 0.00 +0.243 C ATOM 18 O LIG 1 -2.640 -1.189 -2.457 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 -0.303 1.038 -1.277 0.00 0.00 +0.072 C ATOM 20 C LIG 1 0.634 2.018 -0.588 0.00 0.00 +0.039 C ATOM 21 C LIG 1 2.049 1.741 -1.046 0.00 0.00 +0.115 C ENDROOT BRANCH 5 22 ATOM 22 C LIG 1 -0.893 -2.390 0.327 0.00 0.00 -0.004 A ATOM 23 C LIG 1 -1.050 -2.864 1.641 0.00 0.00 +0.145 A ATOM 24 F LIG 1 -1.067 -1.982 2.654 0.00 0.00 -0.204 F ATOM 25 C LIG 1 -1.191 -4.225 1.914 0.00 0.00 +0.076 A ATOM 26 CL LIG 1 -1.398 -4.780 3.531 0.00 0.00 -0.081 Cl ATOM 27 C LIG 1 -1.173 -5.148 0.872 0.00 0.00 +0.023 A ATOM 28 C LIG 1 -1.015 -4.702 -0.439 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -0.878 -3.336 -0.710 0.00 0.00 +0.007 A ENDBRANCH 5 22 BRANCH 1 33 ATOM 30 C LIG 1 6.665 0.042 0.287 0.00 0.00 +0.062 A ATOM 31 C LIG 1 5.746 -0.823 0.881 0.00 0.00 +0.062 A ATOM 32 C LIG 1 4.387 -0.736 0.560 0.00 0.00 +0.139 A ATOM 33 C LIG 1 3.894 0.228 -0.344 0.00 0.00 +0.078 A ATOM 34 C LIG 1 4.845 1.090 -0.927 0.00 0.00 +0.028 A ATOM 35 C LIG 1 6.210 0.998 -0.623 0.00 0.00 +0.017 A BRANCH 30 37 ATOM 36 O LIG 1 8.569 -0.891 1.432 0.00 0.00 -0.245 OA ATOM 37 C LIG 1 8.096 -0.089 0.649 0.00 0.00 +0.337 C BRANCH 37 38 ATOM 38 O LIG 1 8.877 0.801 0.009 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 9.776 0.598 0.344 0.00 0.00 +0.295 HD ENDBRANCH 37 38 ENDBRANCH 30 37 BRANCH 32 40 ATOM 40 O LIG 1 3.593 -1.616 1.246 0.00 0.00 -0.505 OA ATOM 41 H LIG 1 2.936 -1.953 0.598 0.00 0.00 +0.292 HD ENDBRANCH 32 40 ENDBRANCH 1 33 BRANCH 16 42 ATOM 42 C LIG 1 -2.616 1.896 -1.531 0.00 0.00 +0.089 C BRANCH 42 43 ATOM 43 C LIG 1 -2.280 3.357 -1.608 0.00 0.00 +0.003 C ATOM 44 C LIG 1 -2.417 4.246 -0.396 0.00 0.00 +0.005 C ATOM 45 C LIG 1 -3.375 4.395 -1.544 0.00 0.00 +0.005 C ENDBRANCH 42 43 ENDBRANCH 16 42 TORSDOF 7