REMARK Name = BDB006606 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.064 -0.542 -0.964 0.00 0.00 -0.220 N ATOM 2 C LIG 1 1.114 0.470 -0.822 0.00 0.00 +0.153 A ATOM 3 C LIG 1 -0.097 -0.178 -0.742 0.00 0.00 +0.040 A ATOM 4 C LIG 1 -1.550 0.054 -0.615 0.00 0.00 +0.146 C ATOM 5 N LIG 1 -2.103 -1.324 -0.828 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.062 -2.279 -1.053 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.131 -3.476 -1.270 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.162 -1.507 -0.996 0.00 0.00 +0.154 A ATOM 9 N LIG 1 1.448 -1.752 -1.212 0.00 0.00 -0.161 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.479 -1.582 -0.858 0.00 0.00 +0.055 A ATOM 11 C LIG 1 -4.401 -0.601 -0.761 0.00 0.00 +0.112 A ATOM 12 N LIG 1 -5.767 -0.837 -0.788 0.00 0.00 -0.315 N ATOM 13 C LIG 1 -6.670 0.300 -0.671 0.00 0.00 +0.152 C ATOM 14 C LIG 1 -6.307 -2.119 -0.923 0.00 0.00 +0.270 A ATOM 15 O LIG 1 -7.513 -2.348 -0.956 0.00 0.00 -0.266 OA ATOM 16 C LIG 1 -5.297 -3.216 -1.022 0.00 0.00 +0.107 A ATOM 17 CL LIG 1 -5.867 -4.836 -1.170 0.00 0.00 -0.078 Cl ATOM 18 C LIG 1 -3.985 -2.941 -0.989 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -1.740 0.626 0.776 0.00 0.00 -0.022 A ATOM 20 C LIG 1 -1.762 -0.180 1.930 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -1.932 0.388 3.196 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -2.077 1.766 3.325 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -2.284 2.464 4.883 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -2.055 2.583 2.198 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -1.887 2.018 0.931 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 29 ATOM 26 C LIG 1 6.181 -0.605 -0.962 0.00 0.00 +0.321 A ATOM 27 N LIG 1 5.597 0.339 -0.211 0.00 0.00 -0.158 NA ATOM 28 C LIG 1 4.248 0.349 -0.200 0.00 0.00 +0.247 A ATOM 29 C LIG 1 3.476 -0.527 -0.932 0.00 0.00 +0.146 A ATOM 30 C LIG 1 4.186 -1.486 -1.628 0.00 0.00 +0.149 A ATOM 31 N LIG 1 5.533 -1.535 -1.671 0.00 0.00 -0.201 NA BRANCH 26 33 ATOM 32 C LIG 1 8.210 0.310 -0.253 0.00 0.00 +0.280 C ATOM 33 O LIG 1 7.554 -0.677 -1.036 0.00 0.00 -0.466 OA ENDBRANCH 26 33 BRANCH 28 34 ATOM 34 O LIG 1 3.620 1.194 0.687 0.00 0.00 -0.478 OA ATOM 35 C LIG 1 4.501 2.084 1.369 0.00 0.00 +0.279 C ENDBRANCH 28 34 ENDBRANCH 1 29 BRANCH 2 36 ATOM 36 C LIG 1 1.379 1.916 -0.888 0.00 0.00 +0.435 C ATOM 37 F LIG 1 2.503 2.231 -1.570 0.00 0.00 -0.164 F ATOM 38 F LIG 1 0.358 2.538 -1.543 0.00 0.00 -0.164 F ATOM 39 F LIG 1 1.439 2.498 0.332 0.00 0.00 -0.164 F ENDBRANCH 2 36 TORSDOF 6