REMARK Name = BDB022781 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.745 -2.333 0.016 0.00 0.00 +0.101 A ATOM 2 C LIG 1 0.044 -1.786 1.139 0.00 0.00 +0.080 A ATOM 3 C LIG 1 1.057 -1.261 1.926 0.00 0.00 +0.122 A ATOM 4 N LIG 1 2.229 -1.488 1.276 0.00 0.00 -0.266 N ATOM 5 N LIG 1 2.075 -2.185 0.134 0.00 0.00 -0.173 NA ENDROOT BRANCH 2 6 ATOM 6 C LIG 1 -1.371 -1.711 1.501 0.00 0.00 +0.248 C ATOM 7 N LIG 1 -2.254 -2.331 0.649 0.00 0.00 -0.307 N ATOM 8 H LIG 1 -1.891 -2.953 -0.068 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 -1.741 -1.113 2.511 0.00 0.00 -0.270 OA BRANCH 7 10 ATOM 10 C LIG 1 -3.674 -2.419 0.923 0.00 0.00 +0.142 C BRANCH 10 11 ATOM 11 C LIG 1 -4.515 -1.252 0.428 0.00 0.00 -0.001 A ATOM 12 C LIG 1 -5.928 -1.195 0.582 0.00 0.00 +0.074 A ATOM 13 C LIG 1 -6.623 -0.050 0.138 0.00 0.00 +0.032 A ATOM 14 C LIG 1 -5.955 1.029 -0.455 0.00 0.00 +0.048 A ATOM 15 C LIG 1 -4.579 0.983 -0.621 0.00 0.00 +0.121 A ATOM 16 C LIG 1 -3.879 -0.149 -0.192 0.00 0.00 +0.053 A BRANCH 12 17 ATOM 17 N LIG 1 -6.691 -2.259 1.157 0.00 0.00 -0.200 N ATOM 18 N LIG 1 -6.164 -3.436 1.562 0.00 0.00 -0.039 NA ATOM 19 N LIG 1 -7.174 -4.184 1.980 0.00 0.00 -0.023 NA ATOM 20 N LIG 1 -8.358 -3.513 1.873 0.00 0.00 -0.116 NA ATOM 21 C LIG 1 -8.050 -2.333 1.380 0.00 0.00 +0.250 A ENDBRANCH 12 17 BRANCH 15 22 ATOM 22 O LIG 1 -3.802 1.954 -1.190 0.00 0.00 -0.495 OA ATOM 23 C LIG 1 -4.433 3.192 -1.492 0.00 0.00 +0.277 C ENDBRANCH 15 22 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 2 6 BRANCH 1 24 ATOM 24 C LIG 1 0.211 -3.013 -1.210 0.00 0.00 +0.217 C BRANCH 24 26 ATOM 25 C LIG 1 -0.174 -5.225 -0.465 0.00 0.00 +0.194 C ATOM 26 O LIG 1 -0.777 -4.016 -0.918 0.00 0.00 -0.377 OA ENDBRANCH 24 26 ENDBRANCH 1 24 BRANCH 4 27 ATOM 27 C LIG 1 3.561 -1.085 1.707 0.00 0.00 +0.181 C BRANCH 27 28 ATOM 28 C LIG 1 4.046 0.100 0.939 0.00 0.00 +0.010 A ATOM 29 C LIG 1 4.073 1.374 1.455 0.00 0.00 +0.121 A ATOM 30 N LIG 1 4.506 2.453 0.773 0.00 0.00 -0.222 NA ATOM 31 C LIG 1 4.918 2.270 -0.493 0.00 0.00 +0.218 A ATOM 32 N LIG 1 4.916 1.064 -1.084 0.00 0.00 -0.222 NA ATOM 33 C LIG 1 4.480 0.011 -0.365 0.00 0.00 +0.121 A BRANCH 31 34 ATOM 34 N LIG 1 5.336 3.359 -1.211 0.00 0.00 -0.300 N ATOM 35 C LIG 1 5.678 4.592 -0.531 0.00 0.00 +0.108 C ATOM 36 C LIG 1 6.231 5.454 -1.663 0.00 0.00 +0.020 C ATOM 37 C LIG 1 6.942 4.438 -2.547 0.00 0.00 +0.020 C ATOM 38 C LIG 1 6.058 3.191 -2.461 0.00 0.00 +0.108 C ENDBRANCH 31 34 ENDBRANCH 27 28 ENDBRANCH 4 27 TORSDOF 10