REMARK Name = BDB017934 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.550 0.676 -0.861 0.00 0.00 -0.007 A ATOM 2 C LIG 1 1.520 1.450 -0.296 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.280 0.860 -0.108 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.934 1.443 0.473 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.904 0.460 0.460 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -1.414 -0.801 -0.098 0.00 0.00 +0.195 C ATOM 7 O LIG 1 -1.012 2.579 0.898 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.007 -0.461 -0.444 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.994 -1.227 -1.016 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.767 -2.504 -1.341 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.256 -0.670 -1.223 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -2.206 -1.221 -1.348 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.784 -2.501 -1.454 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -3.509 -2.874 -2.590 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.662 -1.976 -3.642 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -4.567 -2.432 -5.031 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -3.089 -0.711 -3.573 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.364 -0.338 -2.438 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 3.971 1.216 -1.061 0.00 0.00 +0.134 C BRANCH 19 20 ATOM 20 C LIG 1 4.772 0.574 0.054 0.00 0.00 +0.095 A ATOM 21 N LIG 1 5.840 -0.249 -0.268 0.00 0.00 -0.237 NA ATOM 22 C LIG 1 6.327 -0.660 0.881 0.00 0.00 +0.199 A ATOM 23 N LIG 1 5.633 -0.135 1.932 0.00 0.00 -0.339 N ATOM 24 C LIG 1 5.894 -0.391 3.325 0.00 0.00 +0.150 C ATOM 25 C LIG 1 4.649 0.667 1.429 0.00 0.00 +0.113 A ENDBRANCH 19 20 BRANCH 19 27 ATOM 26 C LIG 1 5.505 3.254 -1.408 0.00 0.00 +0.007 C ATOM 27 C LIG 1 4.103 2.754 -1.065 0.00 0.00 +0.043 C ENDBRANCH 19 27 BRANCH 19 28 ATOM 28 O LIG 1 4.421 0.745 -2.342 0.00 0.00 -0.378 OA ATOM 29 H LIG 1 5.265 0.289 -2.140 0.00 0.00 +0.211 HD ENDBRANCH 19 28 ENDBRANCH 1 19 BRANCH 6 30 ATOM 30 O LIG 1 -1.521 -1.822 0.903 0.00 0.00 -0.342 OA BRANCH 30 31 ATOM 31 C LIG 1 -0.847 -1.649 2.142 0.00 0.00 +0.149 C ATOM 32 C LIG 1 0.556 -2.241 2.195 0.00 0.00 +0.191 C ATOM 33 O LIG 1 0.794 -2.638 3.556 0.00 0.00 -0.377 OA ATOM 34 C LIG 1 -0.460 -2.623 4.251 0.00 0.00 +0.162 C ATOM 35 C LIG 1 -1.537 -2.484 3.201 0.00 0.00 +0.062 C ENDBRANCH 30 31 ENDBRANCH 6 30 BRANCH 5 36 ATOM 36 C LIG 1 -3.232 0.628 1.022 0.00 0.00 +0.146 C BRANCH 36 37 ATOM 37 C LIG 1 -4.256 1.088 0.014 0.00 0.00 -0.030 A ATOM 38 C LIG 1 -4.206 2.389 -0.509 0.00 0.00 +0.006 A ATOM 39 C LIG 1 -5.139 2.809 -1.461 0.00 0.00 +0.019 A ATOM 40 C LIG 1 -6.135 1.933 -1.901 0.00 0.00 +0.052 A ATOM 41 C LIG 1 -6.197 0.637 -1.380 0.00 0.00 +0.019 A ATOM 42 C LIG 1 -5.265 0.219 -0.426 0.00 0.00 +0.006 A BRANCH 40 43 ATOM 43 C LIG 1 -7.089 2.361 -2.881 0.00 0.00 +0.099 C ATOM 44 N LIG 1 -7.862 2.711 -3.674 0.00 0.00 -0.191 NA ENDBRANCH 40 43 ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 10