REMARK Name = BDB063813 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.651 -0.501 -0.227 0.00 0.00 +0.032 A ATOM 2 C LIG 1 1.528 0.276 0.111 0.00 0.00 +0.051 A ATOM 3 C LIG 1 0.248 -0.246 0.295 0.00 0.00 +0.078 A ATOM 4 C LIG 1 0.057 -1.619 0.152 0.00 0.00 +0.040 A ATOM 5 C LIG 1 -1.256 -2.079 0.361 0.00 0.00 +0.130 A ATOM 6 N LIG 1 -2.265 -1.240 0.644 0.00 0.00 -0.216 NA ATOM 7 C LIG 1 -1.979 0.070 0.760 0.00 0.00 +0.142 A ATOM 8 C LIG 1 1.160 -2.430 -0.192 0.00 0.00 +0.015 A ATOM 9 N LIG 1 -0.749 0.590 0.603 0.00 0.00 -0.231 NA ATOM 10 C LIG 1 2.430 -1.874 -0.372 0.00 0.00 +0.024 A ENDROOT BRANCH 1 16 ATOM 11 C LIG 1 8.894 1.516 -0.253 0.00 0.00 +0.109 C ATOM 12 C LIG 1 7.706 1.995 -1.049 0.00 0.00 +0.213 C ATOM 13 N LIG 1 6.525 1.290 -0.897 0.00 0.00 -0.299 N ATOM 14 C LIG 1 6.372 0.094 -0.063 0.00 0.00 +0.126 C ATOM 15 C LIG 1 5.130 -0.746 -0.419 0.00 0.00 +0.124 C ATOM 16 N LIG 1 3.905 0.069 -0.396 0.00 0.00 -0.327 N ATOM 17 C LIG 1 4.031 1.483 -0.806 0.00 0.00 +0.124 C ATOM 18 C LIG 1 5.324 1.746 -1.599 0.00 0.00 +0.126 C ATOM 19 O LIG 1 7.809 2.966 -1.797 0.00 0.00 -0.276 OA ENDBRANCH 1 16 BRANCH 7 20 ATOM 20 C LIG 1 -3.134 1.039 1.031 0.00 0.00 +0.055 C ATOM 21 C LIG 1 -2.708 2.058 2.122 0.00 0.00 +0.019 C ATOM 22 C LIG 1 -4.005 2.581 2.740 0.00 0.00 +0.001 C ATOM 23 C LIG 1 -5.054 1.507 2.470 0.00 0.00 +0.001 C ATOM 24 C LIG 1 -4.303 0.360 1.798 0.00 0.00 +0.019 C BRANCH 20 25 ATOM 25 C LIG 1 -3.635 1.647 -0.299 0.00 0.00 -0.034 A ATOM 26 C LIG 1 -3.491 3.006 -0.624 0.00 0.00 +0.006 A ATOM 27 C LIG 1 -3.953 3.511 -1.846 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -4.557 2.663 -2.767 0.00 0.00 +0.041 A ATOM 29 CL LIG 1 -5.122 3.287 -4.267 0.00 0.00 -0.084 Cl ATOM 30 C LIG 1 -4.699 1.310 -2.481 0.00 0.00 +0.020 A ATOM 31 C LIG 1 -4.239 0.808 -1.260 0.00 0.00 +0.006 A ENDBRANCH 20 25 ENDBRANCH 7 20 BRANCH 5 32 ATOM 32 N LIG 1 -1.533 -3.462 0.251 0.00 0.00 -0.327 N ATOM 33 H LIG 1 -0.898 -3.960 0.870 0.00 0.00 +0.148 HD BRANCH 32 34 ATOM 34 C LIG 1 -2.928 -3.828 0.500 0.00 0.00 +0.118 C BRANCH 34 35 ATOM 35 C LIG 1 -3.112 -5.347 0.312 0.00 0.00 +0.096 C BRANCH 35 36 ATOM 36 N LIG 1 -4.482 -5.804 0.554 0.00 0.00 -0.329 NA ATOM 37 H LIG 1 -4.783 -5.517 1.485 0.00 0.00 +0.118 HD ATOM 38 H LIG 1 -5.113 -5.343 -0.101 0.00 0.00 +0.118 HD ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 5 32 TORSDOF 7