REMARK Name = BDB035320 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.802 -1.826 -0.393 0.00 0.00 +0.141 A ATOM 2 N LIG 1 2.555 -2.287 -1.426 0.00 0.00 -0.234 NA ATOM 3 C LIG 1 3.908 -2.172 -1.419 0.00 0.00 +0.047 A ATOM 4 C LIG 1 4.551 -1.598 -0.329 0.00 0.00 +0.032 A ATOM 5 C LIG 1 3.812 -1.136 0.761 0.00 0.00 -0.012 A ATOM 6 C LIG 1 2.418 -1.270 0.720 0.00 0.00 +0.055 A ENDROOT BRANCH 1 13 ATOM 7 C LIG 1 -4.169 -1.438 0.119 0.00 0.00 +0.050 A ATOM 8 C LIG 1 -3.824 -2.272 -0.931 0.00 0.00 +0.072 A ATOM 9 CL LIG 1 -4.910 -3.080 -1.960 0.00 0.00 -0.081 Cl ATOM 10 C LIG 1 -2.410 -2.312 -0.985 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -1.927 -1.519 0.036 0.00 0.00 +0.115 A ATOM 12 C LIG 1 -0.531 -1.275 0.334 0.00 0.00 +0.281 A ATOM 13 N LIG 1 0.368 -1.960 -0.531 0.00 0.00 -0.265 N ATOM 14 C LIG 1 -0.138 -2.756 -1.586 0.00 0.00 +0.115 A ATOM 15 O LIG 1 -0.229 -0.518 1.251 0.00 0.00 -0.265 OA ATOM 16 C LIG 1 -1.452 -2.949 -1.828 0.00 0.00 +0.079 A ATOM 17 N LIG 1 -3.001 -0.994 0.701 0.00 0.00 -0.351 N ATOM 18 H LIG 1 -2.954 -0.333 1.468 0.00 0.00 +0.166 HD BRANCH 16 19 ATOM 19 C LIG 1 -1.847 -3.779 -2.918 0.00 0.00 +0.101 C ATOM 20 N LIG 1 -2.130 -4.464 -3.812 0.00 0.00 -0.191 NA ENDBRANCH 16 19 BRANCH 7 21 ATOM 21 C LIG 1 -5.498 -1.011 0.652 0.00 0.00 +0.139 C BRANCH 21 25 ATOM 22 C LIG 1 -5.811 3.438 -1.485 0.00 0.00 +0.009 C ATOM 23 C LIG 1 -6.034 2.625 -0.211 0.00 0.00 +0.000 C ATOM 24 C LIG 1 -5.458 1.208 -0.347 0.00 0.00 +0.088 C ATOM 25 N LIG 1 -5.530 0.438 0.915 0.00 0.00 -0.296 NA ATOM 26 C LIG 1 -6.689 0.805 1.746 0.00 0.00 +0.085 C ATOM 27 C LIG 1 -7.883 1.315 0.947 0.00 0.00 +0.016 C ATOM 28 C LIG 1 -7.527 2.565 0.143 0.00 0.00 +0.006 C ENDBRANCH 21 25 ENDBRANCH 7 21 ENDBRANCH 1 13 BRANCH 5 29 ATOM 29 C LIG 1 4.478 -0.518 1.921 0.00 0.00 -0.005 A ATOM 30 C LIG 1 5.241 0.667 1.826 0.00 0.00 +0.047 A ATOM 31 C LIG 1 5.920 1.188 2.934 0.00 0.00 +0.052 A ATOM 32 C LIG 1 5.811 0.545 4.158 0.00 0.00 +0.124 A ATOM 33 F LIG 1 6.447 1.045 5.224 0.00 0.00 -0.205 F ATOM 34 C LIG 1 5.049 -0.608 4.294 0.00 0.00 +0.039 A ATOM 35 C LIG 1 4.390 -1.139 3.182 0.00 0.00 +0.012 A BRANCH 30 36 ATOM 36 C LIG 1 5.383 1.409 0.555 0.00 0.00 +0.247 C ATOM 37 N LIG 1 4.246 1.969 0.034 0.00 0.00 -0.292 N ATOM 38 C LIG 1 2.997 2.376 0.655 0.00 0.00 +0.146 C ATOM 39 C LIG 1 3.072 3.646 -0.208 0.00 0.00 +0.200 C ATOM 40 F LIG 1 1.938 3.996 -0.860 0.00 0.00 -0.242 F ATOM 41 C LIG 1 4.150 2.940 -1.045 0.00 0.00 +0.146 C ATOM 42 O LIG 1 6.493 1.498 0.041 0.00 0.00 -0.270 OA ENDBRANCH 30 36 ENDBRANCH 5 29 BRANCH 3 43 ATOM 43 C LIG 1 4.639 -2.682 -2.646 0.00 0.00 +0.038 C ATOM 44 C LIG 1 5.816 -1.931 -3.223 0.00 0.00 +0.010 C ATOM 45 C LIG 1 6.027 -3.271 -2.577 0.00 0.00 +0.010 C ENDBRANCH 3 43 TORSDOF 7