REMARK Name = BDB045395 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.220 -1.112 -3.407 0.00 0.00 +0.050 C ATOM 2 C LIG 1 -2.676 -1.462 -3.017 0.00 0.00 +0.140 C ATOM 3 C LIG 1 -3.585 -1.322 -4.251 0.00 0.00 +0.113 C ATOM 4 N LIG 1 -3.240 -2.226 -5.352 0.00 0.00 -0.313 NA ATOM 5 H LIG 1 -3.549 -1.811 -6.232 0.00 0.00 +0.122 HD ATOM 6 C LIG 1 -1.822 -2.570 -5.421 0.00 0.00 +0.081 C ATOM 7 C LIG 1 -0.893 -1.493 -4.865 0.00 0.00 +0.026 C ENDROOT BRANCH 1 11 ATOM 8 C LIG 1 1.606 -2.723 -0.515 0.00 0.00 +0.121 A ATOM 9 C LIG 1 1.432 -1.348 -0.652 0.00 0.00 +0.046 A ATOM 10 C LIG 1 0.523 -0.841 -1.590 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.227 -1.698 -2.409 0.00 0.00 -0.042 A ATOM 12 C LIG 1 -0.043 -3.079 -2.265 0.00 0.00 +0.007 A ATOM 13 C LIG 1 0.864 -3.581 -1.328 0.00 0.00 +0.046 A BRANCH 8 14 ATOM 14 O LIG 1 2.456 -3.356 0.347 0.00 0.00 -0.492 OA BRANCH 14 15 ATOM 15 C LIG 1 3.221 -2.572 1.262 0.00 0.00 +0.231 C BRANCH 15 16 ATOM 16 C LIG 1 4.512 -2.080 0.620 0.00 0.00 +0.069 C BRANCH 16 17 ATOM 17 C LIG 1 5.360 -1.297 1.610 0.00 0.00 +0.163 C BRANCH 17 18 ATOM 18 O LIG 1 6.538 -0.859 0.936 0.00 0.00 -0.375 OA BRANCH 18 19 ATOM 19 C LIG 1 7.380 -0.059 1.774 0.00 0.00 +0.198 C BRANCH 19 21 ATOM 20 C LIG 1 7.109 2.169 2.975 0.00 0.00 +0.125 A ATOM 21 C LIG 1 6.940 1.390 1.815 0.00 0.00 +0.020 A ATOM 22 C LIG 1 6.426 1.993 0.652 0.00 0.00 +0.009 A ATOM 23 C LIG 1 6.059 3.337 0.647 0.00 0.00 +0.001 A ATOM 24 C LIG 1 6.213 4.098 1.801 0.00 0.00 +0.004 A ATOM 25 C LIG 1 6.734 3.518 2.960 0.00 0.00 +0.046 A BRANCH 20 27 ATOM 26 C LIG 1 7.940 2.312 5.208 0.00 0.00 +0.277 C ATOM 27 O LIG 1 7.643 1.525 4.061 0.00 0.00 -0.495 OA ENDBRANCH 20 27 ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 8 14 ENDBRANCH 1 11 BRANCH 2 28 ATOM 28 O LIG 1 -3.099 -0.535 -2.006 0.00 0.00 -0.370 OA BRANCH 28 29 ATOM 29 C LIG 1 -3.986 -1.126 -1.055 0.00 0.00 +0.199 C BRANCH 29 30 ATOM 30 C LIG 1 -4.447 -0.057 -0.096 0.00 0.00 +0.024 A ATOM 31 C LIG 1 -5.796 0.111 0.247 0.00 0.00 +0.133 A ATOM 32 C LIG 1 -6.202 1.042 1.234 0.00 0.00 +0.028 A ATOM 33 C LIG 1 -5.225 1.876 1.832 0.00 0.00 +0.027 A ATOM 34 C LIG 1 -5.647 2.818 2.798 0.00 0.00 +0.012 A ATOM 35 C LIG 1 -6.985 2.930 3.181 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -7.935 2.100 2.609 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -3.866 1.740 1.453 0.00 0.00 +0.128 A ATOM 38 C LIG 1 -7.547 1.166 1.649 0.00 0.00 +0.012 A ATOM 39 C LIG 1 -3.492 0.769 0.518 0.00 0.00 +0.055 A BRANCH 31 40 ATOM 40 O LIG 1 -6.739 -0.696 -0.356 0.00 0.00 -0.494 OA ATOM 41 C LIG 1 -7.250 -0.052 -1.528 0.00 0.00 +0.277 C ENDBRANCH 31 40 BRANCH 37 42 ATOM 42 O LIG 1 -2.977 2.590 2.069 0.00 0.00 -0.494 OA ATOM 43 C LIG 1 -1.620 2.538 1.649 0.00 0.00 +0.277 C ENDBRANCH 37 42 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 2 28 TORSDOF 14