REMARK Name = BDB026551 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.593 -1.901 1.139 0.00 0.00 +0.076 C ATOM 2 C LIG 1 -0.199 -1.987 -0.352 0.00 0.00 +0.037 C ATOM 3 C LIG 1 -1.108 -1.145 -1.272 0.00 0.00 +0.055 C ATOM 4 C LIG 1 -1.063 -1.739 -2.687 0.00 0.00 +0.024 C ATOM 5 N LIG 1 -2.454 -1.009 -0.701 0.00 0.00 -0.293 NA ATOM 6 C LIG 1 -2.924 -2.186 0.010 0.00 0.00 +0.086 C ATOM 7 C LIG 1 -2.042 -2.487 1.235 0.00 0.00 +0.034 C ENDROOT BRANCH 5 8 ATOM 8 C LIG 1 -3.422 -0.252 -1.507 0.00 0.00 +0.087 C ATOM 9 C LIG 1 -4.464 -1.109 -2.247 0.00 0.00 +0.029 C BRANCH 8 10 ATOM 10 C LIG 1 -4.047 0.847 -0.656 0.00 0.00 +0.006 A ATOM 11 C LIG 1 -3.463 2.125 -0.653 0.00 0.00 +0.146 A ATOM 12 F LIG 1 -2.387 2.357 -1.423 0.00 0.00 -0.204 F ATOM 13 C LIG 1 -3.982 3.156 0.131 0.00 0.00 +0.076 A ATOM 14 CL LIG 1 -3.258 4.720 0.114 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -5.096 2.928 0.936 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -5.685 1.664 0.955 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -5.164 0.631 0.168 0.00 0.00 +0.008 A ENDBRANCH 8 10 ENDBRANCH 5 8 BRANCH 1 18 ATOM 18 C LIG 1 0.349 -2.800 1.952 0.00 0.00 +0.311 C ATOM 19 O LIG 1 0.004 -3.817 2.539 0.00 0.00 -0.250 OA BRANCH 18 20 ATOM 20 O LIG 1 1.641 -2.406 1.970 0.00 0.00 -0.480 OA ATOM 21 H LIG 1 1.776 -1.520 1.555 0.00 0.00 +0.295 HD ENDBRANCH 18 20 ENDBRANCH 1 18 BRANCH 1 22 ATOM 22 C LIG 1 -0.616 -0.472 1.767 0.00 0.00 +0.076 C BRANCH 22 25 ATOM 23 C LIG 1 2.687 0.901 0.744 0.00 0.00 +0.124 A ATOM 24 N LIG 1 1.710 0.025 1.111 0.00 0.00 -0.234 NA ATOM 25 C LIG 1 0.453 0.508 1.339 0.00 0.00 +0.079 A ATOM 26 C LIG 1 0.154 1.862 1.254 0.00 0.00 +0.145 A ATOM 27 F LIG 1 -1.070 2.321 1.543 0.00 0.00 -0.204 F ATOM 28 C LIG 1 1.145 2.748 0.877 0.00 0.00 +0.043 A ATOM 29 C LIG 1 2.424 2.261 0.614 0.00 0.00 +0.046 A BRANCH 23 30 ATOM 30 N LIG 1 3.937 0.324 0.521 0.00 0.00 -0.283 N ATOM 31 H LIG 1 3.881 -0.670 0.702 0.00 0.00 +0.155 HD BRANCH 30 37 ATOM 32 C LIG 1 8.717 0.617 -0.694 0.00 0.00 +0.065 C ATOM 33 C LIG 1 7.290 0.857 -0.391 0.00 0.00 +0.035 A ATOM 34 N LIG 1 6.719 2.094 -0.473 0.00 0.00 -0.280 N ATOM 35 H LIG 1 7.158 2.971 -0.736 0.00 0.00 +0.189 HD ATOM 36 N LIG 1 5.416 2.108 -0.160 0.00 0.00 -0.158 NA ATOM 37 C LIG 1 5.124 0.841 0.141 0.00 0.00 +0.146 A ATOM 38 C LIG 1 6.273 0.019 0.007 0.00 0.00 +0.068 A ENDBRANCH 30 37 ENDBRANCH 23 30 ENDBRANCH 22 25 ENDBRANCH 1 22 TORSDOF 8