REMARK Name = BDB010726 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.669 0.013 -0.351 0.00 0.00 -0.306 N ATOM 2 C LIG 1 -1.588 -1.024 -0.218 0.00 0.00 +0.116 A ATOM 3 C LIG 1 -2.711 -0.415 0.322 0.00 0.00 +0.184 A ATOM 4 N LIG 1 -3.870 -1.038 0.588 0.00 0.00 -0.203 NA ATOM 5 C LIG 1 -3.838 -2.339 0.271 0.00 0.00 +0.202 A ATOM 6 N LIG 1 -2.810 -3.033 -0.246 0.00 0.00 -0.222 NA ATOM 7 N LIG 1 -2.502 0.901 0.564 0.00 0.00 -0.194 NA ATOM 8 C LIG 1 -1.649 -2.387 -0.497 0.00 0.00 +0.101 A ATOM 9 C LIG 1 -1.267 1.140 0.192 0.00 0.00 +0.201 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -5.092 -3.081 0.535 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -6.144 -2.427 1.055 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -6.195 -1.452 1.301 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -7.130 -3.323 1.191 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -8.245 -3.100 1.633 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -6.676 -4.540 0.747 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -5.322 -4.336 0.322 0.00 0.00 -0.051 NA ENDBRANCH 5 10 BRANCH 8 17 ATOM 17 C LIG 1 -0.570 -3.209 -1.020 0.00 0.00 +0.004 A ATOM 18 C LIG 1 -0.526 -3.550 -2.381 0.00 0.00 +0.030 A ATOM 19 C LIG 1 0.518 -4.330 -2.878 0.00 0.00 +0.042 A ATOM 20 CL LIG 1 0.570 -4.717 -4.553 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 1.522 -4.793 -2.031 0.00 0.00 +0.020 A ATOM 22 C LIG 1 1.480 -4.480 -0.673 0.00 0.00 +0.002 A ATOM 23 C LIG 1 0.438 -3.697 -0.171 0.00 0.00 +0.010 A ENDBRANCH 8 17 BRANCH 9 24 ATOM 24 N LIG 1 -0.625 2.332 0.367 0.00 0.00 -0.294 N ATOM 25 C LIG 1 -1.362 3.497 -0.246 0.00 0.00 +0.099 C ATOM 26 C LIG 1 -0.400 4.315 -1.114 0.00 0.00 +0.030 C ATOM 27 C LIG 1 -2.012 4.390 0.835 0.00 0.00 +0.182 C ATOM 28 O LIG 1 -1.060 4.957 1.747 0.00 0.00 -0.376 OA ATOM 29 C LIG 1 -0.027 4.036 2.122 0.00 0.00 +0.179 C ATOM 30 C LIG 1 -0.366 2.571 1.829 0.00 0.00 +0.136 C ENDBRANCH 9 24 BRANCH 1 32 ATOM 31 C LIG 1 0.451 0.629 -2.467 0.00 0.00 +0.031 C ATOM 32 C LIG 1 0.581 -0.062 -1.106 0.00 0.00 +0.091 C BRANCH 32 33 ATOM 33 C LIG 1 1.938 0.208 -0.386 0.00 0.00 +0.012 C ATOM 34 C LIG 1 2.038 -0.439 1.010 0.00 0.00 +0.006 C ATOM 35 C LIG 1 3.085 0.214 1.918 0.00 0.00 +0.003 C ATOM 36 C LIG 1 4.318 0.729 1.172 0.00 0.00 -0.014 C ATOM 37 C LIG 1 5.184 -0.425 0.658 0.00 0.00 +0.007 C ATOM 38 C LIG 1 3.939 1.702 0.040 0.00 0.00 +0.003 C ATOM 39 C LIG 1 2.462 1.648 -0.377 0.00 0.00 +0.006 C ENDBRANCH 32 33 ENDBRANCH 1 32 TORSDOF 5