REMARK Name = BDB014454 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -2.729 2.511 -0.868 0.00 0.00 -0.272 OA ATOM 2 C LIG 1 -2.019 1.970 -0.021 0.00 0.00 +0.251 C ATOM 3 N LIG 1 -0.683 1.806 -0.295 0.00 0.00 -0.310 N ATOM 4 H LIG 1 -0.391 2.299 -1.136 0.00 0.00 +0.149 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 0.369 1.507 0.664 0.00 0.00 +0.136 C BRANCH 5 6 ATOM 6 C LIG 1 1.703 1.235 -0.043 0.00 0.00 +0.145 C BRANCH 6 7 ATOM 7 O LIG 1 2.046 2.379 -0.837 0.00 0.00 -0.389 OA ATOM 8 H LIG 1 2.934 2.168 -1.187 0.00 0.00 +0.210 HD ENDBRANCH 6 7 BRANCH 6 9 ATOM 9 C LIG 1 2.822 0.936 0.976 0.00 0.00 +0.117 C BRANCH 9 10 ATOM 10 N LIG 1 4.134 0.885 0.296 0.00 0.00 -0.295 NA ATOM 11 C LIG 1 4.891 -0.314 0.709 0.00 0.00 +0.120 C ATOM 12 C LIG 1 6.310 -0.353 0.178 0.00 0.00 -0.030 A ATOM 13 C LIG 1 6.954 0.822 -0.249 0.00 0.00 -0.042 A ATOM 14 C LIG 1 8.279 0.768 -0.699 0.00 0.00 +0.004 A ATOM 15 C LIG 1 8.970 -0.443 -0.705 0.00 0.00 +0.000 A ATOM 16 C LIG 1 8.342 -1.606 -0.267 0.00 0.00 +0.000 A ATOM 17 C LIG 1 6.197 2.124 -0.278 0.00 0.00 +0.051 C ATOM 18 C LIG 1 7.019 -1.562 0.175 0.00 0.00 +0.005 A ATOM 19 C LIG 1 4.940 2.085 0.603 0.00 0.00 +0.089 C ENDBRANCH 9 10 ENDBRANCH 6 9 ENDBRANCH 5 6 ENDBRANCH 3 5 BRANCH 2 20 ATOM 20 C LIG 1 -2.530 1.459 1.330 0.00 0.00 +0.324 C BRANCH 20 21 ATOM 21 O LIG 1 -3.928 1.674 1.497 0.00 0.00 -0.481 OA BRANCH 21 22 ATOM 22 C LIG 1 -4.601 0.578 1.989 0.00 0.00 +0.147 A ATOM 23 C LIG 1 -4.633 -0.667 1.337 0.00 0.00 +0.115 A ATOM 24 C LIG 1 -5.390 -1.686 1.946 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -5.424 -2.935 1.327 0.00 0.00 +0.013 A ATOM 26 C LIG 1 -4.737 -3.134 0.133 0.00 0.00 +0.044 A ATOM 27 C LIG 1 -4.041 -2.081 -0.448 0.00 0.00 +0.122 A ATOM 28 C LIG 1 -6.097 -1.452 3.141 0.00 0.00 +0.010 A ATOM 29 C LIG 1 -6.074 -0.198 3.740 0.00 0.00 +0.004 A ATOM 30 N LIG 1 -3.973 -0.885 0.176 0.00 0.00 -0.228 NA ATOM 31 C LIG 1 -5.329 0.820 3.162 0.00 0.00 +0.048 A BRANCH 27 32 ATOM 32 N LIG 1 -3.358 -2.269 -1.661 0.00 0.00 -0.311 N ATOM 33 C LIG 1 -4.162 -2.830 -2.771 0.00 0.00 +0.134 C ATOM 34 C LIG 1 -4.999 -1.738 -3.457 0.00 0.00 +0.178 C ATOM 35 O LIG 1 -4.166 -0.672 -3.937 0.00 0.00 -0.377 OA ATOM 36 C LIG 1 -3.457 -0.065 -2.838 0.00 0.00 +0.178 C ATOM 37 C LIG 1 -2.572 -1.098 -2.119 0.00 0.00 +0.134 C ENDBRANCH 27 32 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 2 20 TORSDOF 9