REMARK Name = BDB011391 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.455 1.216 -0.146 0.00 0.00 +0.057 A ATOM 2 N LIG 1 0.505 0.316 -0.635 0.00 0.00 -0.338 N ATOM 3 C LIG 1 -0.721 0.814 -0.300 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -2.133 0.392 -0.438 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -2.822 1.585 0.166 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.881 2.550 0.637 0.00 0.00 +0.254 C ATOM 7 O LIG 1 -2.061 3.631 1.171 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.586 2.015 0.321 0.00 0.00 +0.061 A ATOM 9 C LIG 1 0.774 2.293 0.429 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.214 1.730 0.188 0.00 0.00 +0.055 A ATOM 11 C LIG 1 -5.040 0.917 -0.501 0.00 0.00 +0.112 A ATOM 12 N LIG 1 -6.420 1.053 -0.492 0.00 0.00 -0.315 N ATOM 13 C LIG 1 -7.215 0.129 -1.288 0.00 0.00 +0.152 C ATOM 14 C LIG 1 -7.072 2.061 0.224 0.00 0.00 +0.270 A ATOM 15 O LIG 1 -8.291 2.216 0.222 0.00 0.00 -0.266 OA ATOM 16 C LIG 1 -6.169 2.956 1.011 0.00 0.00 +0.107 A ATOM 17 CL LIG 1 -6.884 4.197 1.968 0.00 0.00 -0.078 Cl ATOM 18 C LIG 1 -4.840 2.780 0.979 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -2.425 -0.908 0.299 0.00 0.00 -0.018 A ATOM 20 C LIG 1 -2.324 -1.000 1.698 0.00 0.00 +0.045 A ATOM 21 C LIG 1 -2.579 -2.206 2.348 0.00 0.00 +0.141 A ATOM 22 F LIG 1 -2.469 -2.252 3.684 0.00 0.00 -0.204 F ATOM 23 C LIG 1 -2.934 -3.343 1.631 0.00 0.00 +0.087 A ATOM 24 C LIG 1 -3.036 -3.269 0.238 0.00 0.00 +0.022 A ATOM 25 C LIG 1 -2.782 -2.061 -0.422 0.00 0.00 +0.007 A BRANCH 23 26 ATOM 26 C LIG 1 -3.188 -4.577 2.308 0.00 0.00 +0.102 C ATOM 27 N LIG 1 -3.400 -5.598 2.817 0.00 0.00 -0.191 NA ENDBRANCH 23 26 ENDBRANCH 4 19 BRANCH 1 29 ATOM 28 C LIG 1 3.656 0.323 0.680 0.00 0.00 +0.228 A ATOM 29 C LIG 1 2.904 1.054 -0.218 0.00 0.00 +0.078 A ATOM 30 C LIG 1 3.653 1.696 -1.176 0.00 0.00 +0.129 A ATOM 31 N LIG 1 4.994 1.591 -1.283 0.00 0.00 -0.222 NA ATOM 32 C LIG 1 5.640 0.833 -0.381 0.00 0.00 +0.220 A ATOM 33 N LIG 1 4.996 0.189 0.606 0.00 0.00 -0.179 NA BRANCH 32 34 ATOM 34 N LIG 1 7.029 0.732 -0.456 0.00 0.00 -0.306 N ATOM 35 C LIG 1 7.594 -0.422 0.223 0.00 0.00 +0.132 C ATOM 36 C LIG 1 7.596 1.080 -1.749 0.00 0.00 +0.132 C ENDBRANCH 32 34 BRANCH 28 38 ATOM 37 C LIG 1 3.841 -0.924 2.661 0.00 0.00 +0.279 C ATOM 38 O LIG 1 2.979 -0.320 1.703 0.00 0.00 -0.479 OA ENDBRANCH 28 38 ENDBRANCH 1 29 BRANCH 2 39 ATOM 39 C LIG 1 0.710 -0.921 -1.390 0.00 0.00 +0.081 C ATOM 40 C LIG 1 1.566 -0.751 -2.646 0.00 0.00 +0.030 C ATOM 41 C LIG 1 1.198 -2.077 -0.521 0.00 0.00 +0.030 C ENDBRANCH 2 39 TORSDOF 7