REMARK Name = BDB031163 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.251 -0.739 -0.276 0.00 0.00 +0.227 C ATOM 2 N LIG 1 -1.207 -0.514 1.086 0.00 0.00 -0.288 N ATOM 3 C LIG 1 0.070 -0.362 1.780 0.00 0.00 +0.145 C ATOM 4 C LIG 1 -0.319 0.289 3.104 0.00 0.00 +0.063 C ATOM 5 C LIG 1 -1.679 -0.334 3.412 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -2.319 -0.463 2.026 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -0.220 -0.738 -0.951 0.00 0.00 -0.275 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 0.684 -1.724 2.008 0.00 0.00 +0.131 A ATOM 9 N LIG 1 2.040 -1.960 2.131 0.00 0.00 -0.328 N ATOM 10 C LIG 1 2.201 -3.303 2.372 0.00 0.00 +0.107 A ATOM 11 C LIG 1 0.936 -3.831 2.374 0.00 0.00 +0.130 A ATOM 12 N LIG 1 0.005 -2.851 2.178 0.00 0.00 -0.239 NA BRANCH 9 13 ATOM 13 C LIG 1 3.118 -0.980 2.172 0.00 0.00 +0.161 C BRANCH 13 14 ATOM 14 C LIG 1 4.100 -1.141 1.038 0.00 0.00 +0.014 A ATOM 15 C LIG 1 3.892 -0.522 -0.203 0.00 0.00 +0.133 A ATOM 16 C LIG 1 4.783 -0.719 -1.264 0.00 0.00 +0.046 A ATOM 17 C LIG 1 5.920 -1.503 -1.080 0.00 0.00 +0.004 A ATOM 18 C LIG 1 6.158 -2.100 0.156 0.00 0.00 +0.001 A ATOM 19 C LIG 1 5.254 -1.924 1.206 0.00 0.00 +0.009 A BRANCH 15 20 ATOM 20 O LIG 1 2.756 0.227 -0.385 0.00 0.00 -0.456 OA BRANCH 20 21 ATOM 21 C LIG 1 2.896 1.556 -0.722 0.00 0.00 +0.128 A ATOM 22 C LIG 1 3.970 2.360 -0.334 0.00 0.00 +0.046 A ATOM 23 C LIG 1 3.992 3.711 -0.692 0.00 0.00 +0.004 A ATOM 24 C LIG 1 2.937 4.259 -1.421 0.00 0.00 +0.000 A ATOM 25 C LIG 1 1.856 3.461 -1.792 0.00 0.00 +0.004 A ATOM 26 C LIG 1 1.834 2.112 -1.438 0.00 0.00 +0.046 A ENDBRANCH 20 21 ENDBRANCH 15 20 ENDBRANCH 13 14 ENDBRANCH 9 13 ENDBRANCH 3 8 BRANCH 5 27 ATOM 27 O LIG 1 -2.417 0.514 4.281 0.00 0.00 -0.390 OA ATOM 28 H LIG 1 -3.249 0.058 4.494 0.00 0.00 +0.210 HD ENDBRANCH 5 27 BRANCH 1 29 ATOM 29 C LIG 1 -2.627 -0.996 -0.917 0.00 0.00 +0.146 C BRANCH 29 33 ATOM 30 C LIG 1 -4.851 1.927 -0.907 0.00 0.00 +0.255 A ATOM 31 N LIG 1 -3.670 2.484 -1.183 0.00 0.00 -0.040 NA ATOM 32 O LIG 1 -2.772 1.427 -1.209 0.00 0.00 -0.355 OA ATOM 33 C LIG 1 -3.432 0.263 -0.942 0.00 0.00 +0.153 A ATOM 34 C LIG 1 -4.765 0.537 -0.744 0.00 0.00 +0.115 A BRANCH 30 36 ATOM 35 C LIG 1 -5.798 4.054 -1.018 0.00 0.00 +0.279 C ATOM 36 O LIG 1 -5.982 2.659 -0.800 0.00 0.00 -0.478 OA ENDBRANCH 30 36 ENDBRANCH 29 33 BRANCH 29 37 ATOM 37 C LIG 1 -2.506 -1.662 -2.318 0.00 0.00 +0.002 C ATOM 38 C LIG 1 -3.805 -2.382 -2.705 0.00 0.00 +0.008 C ATOM 39 C LIG 1 -2.098 -0.711 -3.450 0.00 0.00 +0.008 C ENDBRANCH 29 37 ENDBRANCH 1 29 TORSDOF 10