REMARK Name = BDB016642 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.160 -0.870 0.368 0.00 0.00 -0.272 NA ATOM 2 C LIG 1 -0.281 -1.946 -0.135 0.00 0.00 +0.136 C ATOM 3 C LIG 1 -0.669 -2.582 -1.454 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -0.981 -3.929 -1.245 0.00 0.00 +0.040 A ATOM 5 C LIG 1 -1.364 -4.774 -2.265 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -1.427 -4.231 -3.548 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -1.113 -2.882 -3.784 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -1.899 -5.231 -4.868 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -0.849 -4.256 0.095 0.00 0.00 -0.283 N ATOM 10 H LIG 1 -1.026 -5.162 0.504 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -0.729 -2.044 -2.731 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -0.444 -3.162 0.851 0.00 0.00 +0.243 C ATOM 13 O LIG 1 -0.275 -3.167 2.061 0.00 0.00 -0.273 OA ATOM 14 C LIG 1 1.154 -1.353 -0.128 0.00 0.00 +0.082 C ATOM 15 C LIG 1 1.034 -0.197 0.882 0.00 0.00 +0.141 C ATOM 16 N LIG 1 2.020 0.846 0.704 0.00 0.00 -0.227 N ATOM 17 C LIG 1 1.757 2.079 0.167 0.00 0.00 +0.221 A ATOM 18 C LIG 1 2.950 2.745 0.261 0.00 0.00 +0.063 A ATOM 19 C LIG 1 3.900 1.834 0.857 0.00 0.00 +0.097 A ATOM 20 C LIG 1 5.227 2.224 1.086 0.00 0.00 +0.045 A ATOM 21 C LIG 1 5.498 3.547 0.670 0.00 0.00 +0.061 A ATOM 22 C LIG 1 4.518 4.430 0.097 0.00 0.00 +0.016 A ATOM 23 C LIG 1 3.180 4.056 -0.141 0.00 0.00 +0.016 A ATOM 24 O LIG 1 0.553 2.451 -0.273 0.00 0.00 -0.474 OA ATOM 25 C LIG 1 -0.373 1.385 -0.513 0.00 0.00 +0.251 C ATOM 26 N LIG 1 3.291 0.664 1.113 0.00 0.00 -0.168 NA ATOM 27 C LIG 1 -0.383 0.342 0.623 0.00 0.00 +0.121 C ENDROOT BRANCH 14 28 ATOM 28 C LIG 1 2.289 -2.347 0.048 0.00 0.00 -0.003 A ATOM 29 C LIG 1 2.862 -2.937 -1.091 0.00 0.00 +0.145 A ATOM 30 F LIG 1 2.398 -2.594 -2.304 0.00 0.00 -0.204 F ATOM 31 C LIG 1 3.897 -3.867 -0.989 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 4.576 -4.581 -2.401 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 4.386 -4.229 0.263 0.00 0.00 +0.023 A ATOM 34 C LIG 1 3.832 -3.656 1.407 0.00 0.00 +0.002 A ATOM 35 C LIG 1 2.793 -2.725 1.301 0.00 0.00 +0.007 A ENDBRANCH 14 28 BRANCH 21 36 ATOM 36 C LIG 1 6.880 4.039 0.874 0.00 0.00 +0.337 C ATOM 37 O LIG 1 7.503 3.873 1.906 0.00 0.00 -0.245 OA BRANCH 36 38 ATOM 38 O LIG 1 7.378 4.651 -0.221 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 6.828 4.564 -1.021 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 21 36 BRANCH 1 40 ATOM 40 C LIG 1 -2.532 -0.776 -0.092 0.00 0.00 +0.121 C BRANCH 40 43 ATOM 41 C LIG 1 -4.968 1.826 1.294 0.00 0.00 +0.121 A ATOM 42 C LIG 1 -4.148 1.115 0.415 0.00 0.00 +0.050 A ATOM 43 C LIG 1 -3.417 0.000 0.862 0.00 0.00 -0.030 A ATOM 44 C LIG 1 -3.536 -0.402 2.201 0.00 0.00 +0.005 A ATOM 45 C LIG 1 -4.354 0.304 3.079 0.00 0.00 +0.004 A ATOM 46 C LIG 1 -5.065 1.414 2.625 0.00 0.00 +0.045 A BRANCH 41 47 ATOM 47 O LIG 1 -5.721 2.925 0.984 0.00 0.00 -0.492 OA BRANCH 47 49 ATOM 48 C LIG 1 -6.558 4.621 -0.465 0.00 0.00 +0.048 C ATOM 49 C LIG 1 -5.659 3.402 -0.359 0.00 0.00 +0.225 C ENDBRANCH 47 49 ENDBRANCH 41 47 ENDBRANCH 40 43 ENDBRANCH 1 40 TORSDOF 7