REMARK Name = BDB062695 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.288 -1.125 1.015 0.00 0.00 +0.149 C ATOM 2 C LIG 1 0.589 0.229 1.274 0.00 0.00 +0.061 C ATOM 3 C LIG 1 -0.734 0.188 0.401 0.00 0.00 +0.035 C ATOM 4 C LIG 1 -0.846 -1.346 0.026 0.00 0.00 +0.067 C ATOM 5 N LIG 1 0.571 -1.736 -0.139 0.00 0.00 -0.301 NA ATOM 6 H LIG 1 0.693 -2.748 -0.112 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 0.474 0.578 2.754 0.00 0.00 -0.005 A ATOM 8 C LIG 1 0.946 1.824 3.207 0.00 0.00 +0.145 A ATOM 9 F LIG 1 1.502 2.675 2.330 0.00 0.00 -0.204 F ATOM 10 C LIG 1 0.859 2.193 4.551 0.00 0.00 +0.076 A ATOM 11 CL LIG 1 1.433 3.728 5.079 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 0.302 1.317 5.478 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -0.161 0.073 5.056 0.00 0.00 +0.002 A ATOM 14 C LIG 1 -0.073 -0.294 3.708 0.00 0.00 +0.007 A ENDBRANCH 2 7 BRANCH 3 15 ATOM 15 C LIG 1 -0.462 1.114 -0.844 0.00 0.00 -0.001 A ATOM 16 C LIG 1 -0.285 2.502 -0.664 0.00 0.00 +0.127 A ATOM 17 F LIG 1 -0.362 3.038 0.561 0.00 0.00 -0.205 F ATOM 18 C LIG 1 -0.037 3.374 -1.724 0.00 0.00 +0.040 A ATOM 19 C LIG 1 0.040 2.880 -3.020 0.00 0.00 +0.023 A ATOM 20 C LIG 1 -0.125 1.517 -3.236 0.00 0.00 +0.041 A ATOM 21 CL LIG 1 -0.044 0.901 -4.842 0.00 0.00 -0.084 Cl ATOM 22 C LIG 1 -0.363 0.641 -2.168 0.00 0.00 +0.027 A ENDBRANCH 3 15 BRANCH 1 25 ATOM 23 N LIG 1 3.002 -0.832 -0.683 0.00 0.00 -0.281 N ATOM 24 H LIG 1 2.188 -1.036 -1.266 0.00 0.00 +0.155 HD ATOM 25 C LIG 1 2.776 -0.914 0.674 0.00 0.00 +0.235 C ATOM 26 O LIG 1 3.615 -0.795 1.563 0.00 0.00 -0.274 OA BRANCH 23 28 ATOM 27 C LIG 1 4.158 -0.649 -2.783 0.00 0.00 +0.142 A ATOM 28 C LIG 1 4.200 -0.576 -1.374 0.00 0.00 +0.076 A ATOM 29 C LIG 1 5.399 -0.259 -0.730 0.00 0.00 +0.028 A ATOM 30 C LIG 1 6.551 0.003 -1.475 0.00 0.00 +0.017 A ATOM 31 C LIG 1 6.499 -0.036 -2.871 0.00 0.00 +0.062 A ATOM 32 C LIG 1 5.309 -0.376 -3.526 0.00 0.00 +0.062 A BRANCH 27 34 ATOM 33 C LIG 1 2.918 -1.298 -4.715 0.00 0.00 +0.277 C ATOM 34 O LIG 1 2.941 -0.991 -3.325 0.00 0.00 -0.493 OA ENDBRANCH 27 34 BRANCH 31 35 ATOM 35 C LIG 1 7.696 0.243 -3.696 0.00 0.00 +0.337 C ATOM 36 O LIG 1 7.955 -0.371 -4.716 0.00 0.00 -0.245 OA BRANCH 35 37 ATOM 37 O LIG 1 8.434 1.274 -3.233 0.00 0.00 -0.477 OA ATOM 38 H LIG 1 8.024 1.779 -2.507 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 31 35 ENDBRANCH 23 28 ENDBRANCH 1 25 BRANCH 3 39 ATOM 39 C LIG 1 -2.027 0.706 1.118 0.00 0.00 +0.095 C BRANCH 39 40 ATOM 40 N LIG 1 -3.267 0.466 0.354 0.00 0.00 -0.311 NA ATOM 41 H LIG 1 -3.978 0.103 0.990 0.00 0.00 +0.122 HD BRANCH 40 42 ATOM 42 C LIG 1 -3.822 1.664 -0.282 0.00 0.00 +0.116 C BRANCH 42 43 ATOM 43 C LIG 1 -4.529 2.577 0.688 0.00 0.00 -0.031 A ATOM 44 C LIG 1 -5.809 2.265 1.160 0.00 0.00 +0.024 A ATOM 45 C LIG 1 -6.414 3.126 2.062 0.00 0.00 +0.111 A ATOM 46 N LIG 1 -5.839 4.255 2.524 0.00 0.00 -0.263 NA ATOM 47 C LIG 1 -4.604 4.539 2.060 0.00 0.00 +0.111 A ATOM 48 C LIG 1 -3.918 3.745 1.154 0.00 0.00 +0.024 A ENDBRANCH 42 43 ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 3 39 BRANCH 4 49 ATOM 49 C LIG 1 -1.560 -2.320 1.011 0.00 0.00 +0.025 C BRANCH 49 50 ATOM 50 C LIG 1 -2.223 -3.590 0.385 0.00 0.00 -0.036 C ATOM 51 C LIG 1 -3.423 -3.200 -0.498 0.00 0.00 +0.010 C ATOM 52 C LIG 1 -2.749 -4.468 1.541 0.00 0.00 +0.010 C ATOM 53 C LIG 1 -1.241 -4.430 -0.445 0.00 0.00 +0.010 C ENDBRANCH 49 50 ENDBRANCH 4 49 TORSDOF 13