REMARK Name = BDB005806 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.148 1.000 -0.687 0.00 0.00 +0.200 A ATOM 2 N LIG 1 -0.647 0.048 0.196 0.00 0.00 -0.307 N ATOM 3 C LIG 1 -1.323 -1.140 -0.052 0.00 0.00 +0.097 A ATOM 4 C LIG 1 -2.007 -0.874 -1.240 0.00 0.00 +0.095 A ATOM 5 C LIG 1 -2.718 -1.871 -1.907 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -2.709 -3.115 -1.313 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -2.096 -3.376 -0.136 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -1.419 -2.406 0.537 0.00 0.00 +0.099 A ATOM 9 N LIG 1 -1.887 0.433 -1.608 0.00 0.00 -0.214 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -3.403 -4.272 -1.929 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -4.241 -4.119 -2.969 0.00 0.00 -0.270 N ATOM 12 H LIG 1 -4.552 -3.292 -3.444 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -4.710 -5.340 -3.271 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -5.515 -5.590 -4.154 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -4.138 -6.251 -2.424 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -3.288 -5.504 -1.551 0.00 0.00 -0.053 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -0.960 -2.798 1.856 0.00 0.00 +0.022 A ATOM 18 C LIG 1 0.064 -3.738 2.032 0.00 0.00 +0.033 A ATOM 19 C LIG 1 0.443 -4.118 3.315 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 1.719 -5.241 3.551 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 -0.227 -3.564 4.395 0.00 0.00 +0.130 A ATOM 22 N LIG 1 -1.240 -2.675 4.273 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 -1.595 -2.335 3.009 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 26 ATOM 24 C LIG 1 -1.341 4.531 0.104 0.00 0.00 +0.137 C ATOM 25 C LIG 1 -1.319 3.066 0.555 0.00 0.00 +0.139 C ATOM 26 N LIG 1 -0.810 2.316 -0.609 0.00 0.00 -0.296 N ATOM 27 C LIG 1 -0.993 3.140 -1.824 0.00 0.00 +0.076 C ATOM 28 C LIG 1 0.382 3.477 -2.397 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -1.747 4.389 -1.356 0.00 0.00 +0.055 C BRANCH 24 31 ATOM 30 C LIG 1 -2.233 6.674 0.595 0.00 0.00 +0.194 C ATOM 31 O LIG 1 -2.277 5.280 0.872 0.00 0.00 -0.378 OA ENDBRANCH 24 31 ENDBRANCH 1 26 BRANCH 2 32 ATOM 32 C LIG 1 0.567 0.272 0.997 0.00 0.00 +0.091 C ATOM 33 C LIG 1 0.258 0.347 2.493 0.00 0.00 +0.031 C BRANCH 32 34 ATOM 34 C LIG 1 1.756 -0.669 0.620 0.00 0.00 +0.012 C ATOM 35 C LIG 1 3.042 -0.376 1.430 0.00 0.00 +0.006 C ATOM 36 C LIG 1 3.986 0.575 0.699 0.00 0.00 +0.003 C ATOM 37 C LIG 1 4.470 -0.009 -0.640 0.00 0.00 -0.014 C ATOM 38 C LIG 1 5.851 -0.652 -0.504 0.00 0.00 +0.007 C ATOM 39 C LIG 1 3.473 -1.019 -1.232 0.00 0.00 +0.003 C ATOM 40 C LIG 1 2.037 -0.630 -0.904 0.00 0.00 +0.006 C ENDBRANCH 32 34 ENDBRANCH 2 32 TORSDOF 6