REMARK Name = BDB019266 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.158 0.370 -0.982 0.00 0.00 -0.277 NA ATOM 2 C LIG 1 0.454 1.667 -1.186 0.00 0.00 +0.136 C ATOM 3 C LIG 1 1.215 2.828 -0.603 0.00 0.00 +0.022 A ATOM 4 C LIG 1 1.461 3.771 -1.593 0.00 0.00 +0.132 A ATOM 5 N LIG 1 2.107 4.924 -1.428 0.00 0.00 -0.220 NA ATOM 6 C LIG 1 2.531 5.139 -0.162 0.00 0.00 +0.131 A ATOM 7 C LIG 1 2.347 4.261 0.908 0.00 0.00 +0.040 A ATOM 8 CL LIG 1 3.361 6.624 0.064 0.00 0.00 -0.062 Cl ATOM 9 N LIG 1 0.962 3.336 -2.805 0.00 0.00 -0.268 N ATOM 10 H LIG 1 1.057 3.859 -3.660 0.00 0.00 +0.156 HD ATOM 11 C LIG 1 1.671 3.064 0.681 0.00 0.00 +0.012 A ATOM 12 C LIG 1 0.366 2.090 -2.696 0.00 0.00 +0.244 C ATOM 13 O LIG 1 -0.104 1.446 -3.622 0.00 0.00 -0.273 OA ATOM 14 C LIG 1 -0.942 1.439 -0.560 0.00 0.00 +0.068 C ATOM 15 C LIG 1 -1.246 0.003 -1.021 0.00 0.00 +0.082 C ATOM 16 C LIG 1 -2.322 -0.666 -0.229 0.00 0.00 +0.116 A ATOM 17 N LIG 1 -3.582 -0.293 -0.143 0.00 0.00 -0.232 NA ATOM 18 C LIG 1 -4.188 -1.212 0.677 0.00 0.00 +0.090 A ATOM 19 C LIG 1 -3.280 -2.181 1.098 0.00 0.00 +0.069 A ATOM 20 C LIG 1 -3.636 -3.242 1.936 0.00 0.00 +0.029 A ATOM 21 C LIG 1 -4.972 -3.297 2.354 0.00 0.00 +0.017 A ATOM 22 C LIG 1 -5.906 -2.332 1.946 0.00 0.00 +0.061 A ATOM 23 C LIG 1 -5.521 -1.279 1.102 0.00 0.00 +0.044 A ATOM 24 N LIG 1 -2.104 -1.806 0.504 0.00 0.00 -0.327 N ATOM 25 C LIG 1 -0.823 -2.470 0.588 0.00 0.00 +0.125 C ATOM 26 C LIG 1 0.317 -1.483 0.379 0.00 0.00 +0.041 C ATOM 27 C LIG 1 0.133 -0.697 -0.934 0.00 0.00 +0.071 C ENDROOT BRANCH 14 28 ATOM 28 C LIG 1 -1.978 2.514 -0.849 0.00 0.00 -0.004 A ATOM 29 C LIG 1 -2.126 3.579 0.056 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -1.354 3.610 1.155 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -3.048 4.602 -0.165 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 -3.200 5.902 0.955 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 -3.850 4.582 -1.302 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -3.724 3.533 -2.211 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -2.797 2.509 -1.988 0.00 0.00 +0.007 A ENDBRANCH 14 28 BRANCH 22 36 ATOM 36 C LIG 1 -7.322 -2.383 2.381 0.00 0.00 +0.337 C ATOM 37 O LIG 1 -8.197 -1.597 2.069 0.00 0.00 -0.245 OA BRANCH 36 38 ATOM 38 O LIG 1 -7.583 -3.423 3.194 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 -8.537 -3.323 3.395 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 22 36 BRANCH 1 40 ATOM 40 C LIG 1 2.261 0.104 -1.915 0.00 0.00 +0.121 C BRANCH 40 43 ATOM 41 C LIG 1 4.804 -1.794 0.218 0.00 0.00 +0.121 A ATOM 42 C LIG 1 3.944 -0.800 -0.257 0.00 0.00 +0.050 A ATOM 43 C LIG 1 3.186 -0.988 -1.424 0.00 0.00 -0.030 A ATOM 44 C LIG 1 3.304 -2.197 -2.118 0.00 0.00 +0.005 A ATOM 45 C LIG 1 4.157 -3.195 -1.647 0.00 0.00 +0.004 A ATOM 46 C LIG 1 4.903 -2.996 -0.482 0.00 0.00 +0.045 A BRANCH 41 47 ATOM 47 O LIG 1 5.463 -1.469 1.369 0.00 0.00 -0.492 OA BRANCH 47 49 ATOM 48 C LIG 1 5.926 -3.374 2.793 0.00 0.00 +0.048 C ATOM 49 C LIG 1 6.493 -2.335 1.841 0.00 0.00 +0.225 C ENDBRANCH 47 49 ENDBRANCH 41 47 ENDBRANCH 40 43 ENDBRANCH 1 40 TORSDOF 7