REMARK Name = BDB015216 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.539 0.610 1.334 0.00 0.00 +0.119 A ATOM 2 N LIG 1 0.416 0.436 2.662 0.00 0.00 -0.240 NA ATOM 3 C LIG 1 -0.684 -0.198 3.122 0.00 0.00 +0.113 A ATOM 4 C LIG 1 -1.691 -0.681 2.307 0.00 0.00 +0.028 A ATOM 5 C LIG 1 -1.567 -0.520 0.927 0.00 0.00 -0.013 A ATOM 6 C LIG 1 -0.423 0.131 0.446 0.00 0.00 +0.052 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -2.603 -1.015 0.010 0.00 0.00 -0.016 A ATOM 8 C LIG 1 -3.917 -0.512 0.092 0.00 0.00 +0.036 A ATOM 9 C LIG 1 -4.877 -1.012 -0.801 0.00 0.00 +0.069 A ATOM 10 C LIG 1 -4.572 -1.977 -1.757 0.00 0.00 +0.089 A ATOM 11 N LIG 1 -5.673 -2.293 -2.509 0.00 0.00 -0.236 NA ATOM 12 C LIG 1 -6.639 -1.538 -2.038 0.00 0.00 +0.200 A ATOM 13 C LIG 1 -3.266 -2.478 -1.840 0.00 0.00 +0.030 A ATOM 14 N LIG 1 -6.215 -0.747 -1.004 0.00 0.00 -0.327 N ATOM 15 C LIG 1 -2.295 -1.989 -0.954 0.00 0.00 +0.011 A BRANCH 14 16 ATOM 16 C LIG 1 -7.014 0.231 -0.269 0.00 0.00 +0.093 C ATOM 17 C LIG 1 -7.108 1.559 -1.025 0.00 0.00 +0.053 C ATOM 18 C LIG 1 -8.119 1.510 -2.169 0.00 0.00 +0.162 C ATOM 19 O LIG 1 -9.159 0.553 -1.968 0.00 0.00 -0.380 OA ATOM 20 C LIG 1 -9.529 0.401 -0.605 0.00 0.00 +0.162 C ATOM 21 C LIG 1 -8.402 -0.282 0.160 0.00 0.00 +0.053 C ENDBRANCH 14 16 ENDBRANCH 5 7 BRANCH 1 22 ATOM 22 N LIG 1 1.676 1.237 0.795 0.00 0.00 -0.327 N ATOM 23 H LIG 1 1.359 1.955 0.149 0.00 0.00 +0.148 HD BRANCH 22 24 ATOM 24 C LIG 1 2.624 1.796 1.767 0.00 0.00 +0.135 C BRANCH 24 25 ATOM 25 C LIG 1 3.490 0.753 2.493 0.00 0.00 +0.145 C BRANCH 25 26 ATOM 26 O LIG 1 4.549 1.441 3.194 0.00 0.00 -0.389 OA ATOM 27 H LIG 1 5.322 1.379 2.591 0.00 0.00 +0.210 HD ENDBRANCH 25 26 BRANCH 25 28 ATOM 28 C LIG 1 4.135 -0.337 1.604 0.00 0.00 +0.117 C BRANCH 28 29 ATOM 29 N LIG 1 5.342 0.147 0.882 0.00 0.00 -0.295 NA ATOM 30 C LIG 1 6.314 -0.963 0.744 0.00 0.00 +0.120 C ATOM 31 C LIG 1 7.506 -0.627 -0.128 0.00 0.00 -0.030 A ATOM 32 C LIG 1 7.446 0.423 -1.060 0.00 0.00 -0.042 A ATOM 33 C LIG 1 8.550 0.695 -1.879 0.00 0.00 +0.004 A ATOM 34 C LIG 1 9.696 -0.093 -1.798 0.00 0.00 +0.000 A ATOM 35 C LIG 1 9.752 -1.150 -0.893 0.00 0.00 +0.000 A ATOM 36 C LIG 1 6.213 1.285 -1.137 0.00 0.00 +0.051 C ATOM 37 C LIG 1 8.663 -1.417 -0.062 0.00 0.00 +0.005 A ATOM 38 C LIG 1 4.996 0.629 -0.470 0.00 0.00 +0.089 C ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 1 22 TORSDOF 8