REMARK Name = BDB046001 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.827 -0.734 0.542 0.00 0.00 +0.128 A ATOM 2 N LIG 1 1.306 -0.274 1.732 0.00 0.00 -0.329 N ATOM 3 C LIG 1 2.042 0.414 2.768 0.00 0.00 +0.150 C ATOM 4 C LIG 1 -0.040 -0.561 1.753 0.00 0.00 +0.069 A ATOM 5 C LIG 1 -0.265 -1.215 0.544 0.00 0.00 +0.090 A ATOM 6 C LIG 1 -1.550 -1.671 0.225 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -2.582 -1.421 1.140 0.00 0.00 +0.039 A ATOM 8 C LIG 1 -2.338 -0.783 2.361 0.00 0.00 +0.015 A ATOM 9 C LIG 1 -1.056 -0.330 2.690 0.00 0.00 +0.029 A ATOM 10 N LIG 1 0.889 -1.306 -0.189 0.00 0.00 -0.231 NA ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 -3.947 -1.908 0.851 0.00 0.00 +0.252 C ATOM 12 N LIG 1 -4.663 -1.307 -0.196 0.00 0.00 -0.252 N ATOM 13 O LIG 1 -4.337 -2.805 1.594 0.00 0.00 -0.270 OA BRANCH 12 14 ATOM 14 C LIG 1 -5.925 -1.825 -0.653 0.00 0.00 +0.128 A ATOM 15 N LIG 1 -6.648 -1.036 -1.488 0.00 0.00 -0.240 NA ATOM 16 C LIG 1 -7.838 -1.486 -1.947 0.00 0.00 +0.113 A ATOM 17 C LIG 1 -8.367 -2.719 -1.631 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -7.625 -3.539 -0.800 0.00 0.00 +0.005 A ATOM 19 C LIG 1 -6.394 -3.092 -0.311 0.00 0.00 +0.044 A ENDBRANCH 12 14 BRANCH 12 20 ATOM 20 C LIG 1 -4.265 0.003 -0.765 0.00 0.00 +0.126 C BRANCH 20 21 ATOM 21 C LIG 1 -4.675 1.186 0.108 0.00 0.00 +0.140 C BRANCH 21 22 ATOM 22 C LIG 1 -6.067 1.659 -0.180 0.00 0.00 +0.306 C ATOM 23 O LIG 1 -7.007 1.653 0.597 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 -6.194 2.198 -1.408 0.00 0.00 -0.481 OA ATOM 25 H LIG 1 -7.148 2.415 -1.460 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 12 20 ENDBRANCH 7 11 BRANCH 1 26 ATOM 26 C LIG 1 3.270 -0.579 0.154 0.00 0.00 +0.176 C BRANCH 26 27 ATOM 27 N LIG 1 3.693 0.819 0.063 0.00 0.00 -0.337 N ATOM 28 H LIG 1 3.028 1.357 -0.492 0.00 0.00 +0.147 HD BRANCH 27 32 ATOM 29 C LIG 1 7.651 1.936 -0.927 0.00 0.00 +0.014 A ATOM 30 C LIG 1 6.590 2.835 -1.046 0.00 0.00 +0.013 A ATOM 31 C LIG 1 5.288 2.433 -0.729 0.00 0.00 +0.023 A ATOM 32 C LIG 1 5.008 1.125 -0.307 0.00 0.00 +0.027 A ATOM 33 C LIG 1 6.089 0.251 -0.142 0.00 0.00 +0.023 A ATOM 34 C LIG 1 7.397 0.644 -0.460 0.00 0.00 +0.013 A BRANCH 29 37 ATOM 35 N LIG 1 9.308 3.635 -1.339 0.00 0.00 -0.285 NA ATOM 36 H LIG 1 10.298 3.767 -1.553 0.00 0.00 +0.188 HD ATOM 37 C LIG 1 9.036 2.372 -1.274 0.00 0.00 +0.116 C BRANCH 37 38 ATOM 38 N LIG 1 10.010 1.452 -1.539 0.00 0.00 -0.343 N ATOM 39 H LIG 1 9.685 0.567 -1.914 0.00 0.00 +0.144 HD ATOM 40 H LIG 1 10.805 1.800 -2.061 0.00 0.00 +0.144 HD ENDBRANCH 37 38 ENDBRANCH 29 37 ENDBRANCH 27 32 ENDBRANCH 26 27 ENDBRANCH 1 26 TORSDOF 11