REMARK Name = BDB011367 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.308 -0.469 -1.048 0.00 0.00 +0.057 A ATOM 2 N LIG 1 0.381 -0.638 -0.007 0.00 0.00 -0.338 N ATOM 3 C LIG 1 -0.859 -0.669 -0.579 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -2.276 -0.815 -0.147 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -2.943 -0.870 -1.491 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.027 -0.686 -2.558 0.00 0.00 +0.253 C ATOM 7 O LIG 1 -2.210 -0.657 -3.762 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.737 -0.583 -1.935 0.00 0.00 +0.061 A ATOM 9 C LIG 1 0.610 -0.444 -2.253 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.340 -1.125 -1.655 0.00 0.00 +0.039 A ATOM 11 C LIG 1 -4.986 -0.913 -2.884 0.00 0.00 +0.046 A ATOM 12 C LIG 1 -6.356 -1.160 -3.035 0.00 0.00 +0.078 A ATOM 13 CL LIG 1 -7.109 -0.873 -4.558 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 -7.100 -1.627 -1.960 0.00 0.00 +0.142 A ATOM 15 F LIG 1 -8.413 -1.872 -2.081 0.00 0.00 -0.204 F ATOM 16 C LIG 1 -6.488 -1.851 -0.736 0.00 0.00 +0.041 A ATOM 17 C LIG 1 -5.119 -1.602 -0.587 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 1 19 ATOM 18 C LIG 1 3.429 0.746 -0.438 0.00 0.00 +0.228 A ATOM 19 C LIG 1 2.756 -0.380 -0.868 0.00 0.00 +0.078 A ATOM 20 C LIG 1 3.577 -1.450 -1.137 0.00 0.00 +0.129 A ATOM 21 N LIG 1 4.916 -1.434 -0.977 0.00 0.00 -0.222 NA ATOM 22 C LIG 1 5.485 -0.297 -0.539 0.00 0.00 +0.220 A ATOM 23 N LIG 1 4.766 0.802 -0.263 0.00 0.00 -0.179 NA BRANCH 22 24 ATOM 24 N LIG 1 6.865 -0.269 -0.335 0.00 0.00 -0.306 N ATOM 25 C LIG 1 7.600 -1.300 -1.051 0.00 0.00 +0.132 C ATOM 26 C LIG 1 7.446 1.065 -0.332 0.00 0.00 +0.132 C ENDBRANCH 22 24 BRANCH 18 28 ATOM 27 C LIG 1 3.456 2.998 0.228 0.00 0.00 +0.279 C ATOM 28 O LIG 1 2.676 1.875 -0.167 0.00 0.00 -0.479 OA ENDBRANCH 18 28 ENDBRANCH 1 19 BRANCH 4 29 ATOM 29 C LIG 1 -2.775 0.352 0.694 0.00 0.00 -0.021 A ATOM 30 C LIG 1 -2.739 1.674 0.214 0.00 0.00 +0.007 A ATOM 31 C LIG 1 -3.206 2.734 0.996 0.00 0.00 +0.019 A ATOM 32 C LIG 1 -3.720 2.492 2.272 0.00 0.00 +0.052 A ATOM 33 C LIG 1 -3.765 1.184 2.761 0.00 0.00 +0.019 A ATOM 34 C LIG 1 -3.296 0.123 1.979 0.00 0.00 +0.007 A BRANCH 32 35 ATOM 35 C LIG 1 -4.197 3.578 3.076 0.00 0.00 +0.099 C ATOM 36 N LIG 1 -4.582 4.453 3.735 0.00 0.00 -0.191 NA ENDBRANCH 32 35 ENDBRANCH 4 29 BRANCH 2 37 ATOM 37 C LIG 1 0.734 -0.819 1.403 0.00 0.00 +0.081 C ATOM 38 C LIG 1 0.066 -2.039 2.041 0.00 0.00 +0.030 C ATOM 39 C LIG 1 0.513 0.444 2.232 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 7