REMARK Name = BDB010022 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.262 2.989 -0.583 0.00 0.00 +0.144 A ATOM 2 N LIG 1 -1.229 1.604 -0.658 0.00 0.00 -0.315 N ATOM 3 C LIG 1 -2.290 1.109 0.073 0.00 0.00 +0.129 A ATOM 4 C LIG 1 -2.952 2.243 0.509 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -4.083 2.228 1.228 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -4.519 0.984 1.470 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -3.936 -0.177 1.092 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -2.785 -0.151 0.393 0.00 0.00 +0.149 A ATOM 9 N LIG 1 -2.317 3.380 0.108 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 3.420 4.594 -1.460 0.00 0.00 +0.044 C ATOM 11 C LIG 1 1.941 4.696 -1.688 0.00 0.00 -0.050 A ATOM 12 C LIG 1 1.062 3.811 -1.046 0.00 0.00 +0.015 A ATOM 13 C LIG 1 -0.324 3.912 -1.229 0.00 0.00 +0.018 A ATOM 14 C LIG 1 -0.827 4.946 -2.028 0.00 0.00 +0.011 A ATOM 15 C LIG 1 0.038 5.842 -2.657 0.00 0.00 +0.001 A ATOM 16 C LIG 1 1.416 5.717 -2.489 0.00 0.00 +0.003 A ENDBRANCH 1 13 BRANCH 6 17 ATOM 17 C LIG 1 -5.791 0.839 2.264 0.00 0.00 +0.375 C ATOM 18 O LIG 1 -6.323 -0.206 2.607 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 -6.355 2.021 2.605 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 -7.157 1.769 3.106 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 6 17 BRANCH 8 21 ATOM 21 N LIG 1 -2.161 -1.333 0.024 0.00 0.00 -0.324 N ATOM 22 H LIG 1 -1.151 -1.265 -0.012 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 -2.599 -2.581 0.650 0.00 0.00 +0.072 C ATOM 24 C LIG 1 -2.070 -2.671 2.083 0.00 0.00 +0.028 C BRANCH 23 25 ATOM 25 C LIG 1 -2.128 -3.690 -0.266 0.00 0.00 +0.009 C ATOM 26 C LIG 1 -0.671 -4.074 -0.392 0.00 0.00 +0.005 C ATOM 27 C LIG 1 -1.652 -5.045 0.206 0.00 0.00 +0.005 C ENDBRANCH 23 25 ENDBRANCH 21 23 ENDBRANCH 8 21 BRANCH 2 28 ATOM 28 C LIG 1 -0.347 0.820 -1.515 0.00 0.00 +0.159 C BRANCH 28 29 ATOM 29 C LIG 1 0.750 0.074 -0.786 0.00 0.00 -0.028 A ATOM 30 C LIG 1 1.112 0.315 0.547 0.00 0.00 +0.005 A ATOM 31 C LIG 1 2.117 -0.437 1.163 0.00 0.00 +0.004 A ATOM 32 C LIG 1 2.795 -1.443 0.464 0.00 0.00 -0.045 A ATOM 33 C LIG 1 2.449 -1.673 -0.873 0.00 0.00 +0.004 A ATOM 34 C LIG 1 1.443 -0.923 -1.489 0.00 0.00 +0.005 A BRANCH 32 35 ATOM 35 C LIG 1 3.870 -2.257 1.162 0.00 0.00 +0.013 C ATOM 36 C LIG 1 3.471 -3.731 1.267 0.00 0.00 +0.012 C ATOM 37 C LIG 1 5.230 -2.106 0.477 0.00 0.00 +0.012 C ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 2 28 TORSDOF 9