REMARK Name = BDB045527 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.034 -1.002 0.339 0.00 0.00 +0.068 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 2.098 -0.885 -0.956 0.00 0.00 +0.121 A ATOM 3 C LIG 1 1.222 0.142 -1.301 0.00 0.00 +0.046 A ATOM 4 C LIG 1 -0.111 0.103 -0.877 0.00 0.00 +0.007 A ATOM 5 C LIG 1 -0.587 -0.963 -0.102 0.00 0.00 -0.045 A ATOM 6 C LIG 1 0.297 -1.989 0.244 0.00 0.00 +0.007 A ATOM 7 C LIG 1 1.627 -1.947 -0.182 0.00 0.00 +0.046 A BRANCH 2 8 ATOM 8 O LIG 1 3.420 -0.974 -1.288 0.00 0.00 -0.492 OA BRANCH 8 9 ATOM 9 C LIG 1 4.006 0.047 -2.102 0.00 0.00 +0.235 C BRANCH 9 10 ATOM 10 C LIG 1 4.457 1.250 -1.273 0.00 0.00 +0.100 C BRANCH 10 13 ATOM 11 C LIG 1 4.749 -0.174 1.770 0.00 0.00 +0.088 C ATOM 12 C LIG 1 5.727 0.367 0.811 0.00 0.00 +0.126 A ATOM 13 C LIG 1 5.650 0.949 -0.436 0.00 0.00 +0.086 A ATOM 14 N LIG 1 6.917 1.259 -0.878 0.00 0.00 -0.214 NA ATOM 15 C LIG 1 7.710 0.857 0.098 0.00 0.00 +0.228 A ATOM 16 O LIG 1 7.046 0.301 1.161 0.00 0.00 -0.440 OA BRANCH 15 17 ATOM 17 C LIG 1 9.166 0.924 0.192 0.00 0.00 +0.037 A ATOM 18 C LIG 1 9.863 0.441 1.310 0.00 0.00 +0.013 A ATOM 19 C LIG 1 11.258 0.519 1.371 0.00 0.00 +0.001 A ATOM 20 C LIG 1 11.973 1.081 0.316 0.00 0.00 +0.000 A ATOM 21 C LIG 1 11.297 1.565 -0.802 0.00 0.00 +0.001 A ATOM 22 C LIG 1 9.903 1.487 -0.862 0.00 0.00 +0.013 A ENDBRANCH 15 17 ENDBRANCH 10 13 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 2 8 ENDBRANCH 1 5 BRANCH 1 23 ATOM 23 CA LIG 1 -2.996 -1.450 -0.779 0.00 0.00 +0.184 C BRANCH 23 24 ATOM 24 C LIG 1 -3.043 -2.957 -1.067 0.00 0.00 +0.326 C ATOM 25 O LIG 1 -3.589 -3.489 -2.025 0.00 0.00 -0.249 OA BRANCH 24 26 ATOM 26 OXT LIG 1 -2.433 -3.743 -0.156 0.00 0.00 -0.479 OA ATOM 27 HXT LIG 1 -2.575 -4.643 -0.519 0.00 0.00 +0.295 HD ENDBRANCH 24 26 ENDBRANCH 23 24 BRANCH 23 28 ATOM 28 N LIG 1 -4.353 -0.875 -0.609 0.00 0.00 -0.331 N ATOM 29 H LIG 1 -4.374 0.094 -0.957 0.00 0.00 +0.147 HD BRANCH 28 30 ATOM 30 C LIG 1 -5.119 -0.970 0.559 0.00 0.00 +0.039 A ATOM 31 C LIG 1 -6.151 -0.030 0.809 0.00 0.00 +0.043 A ATOM 32 C LIG 1 -6.963 -0.119 1.953 0.00 0.00 +0.013 A ATOM 33 C LIG 1 -6.802 -1.178 2.839 0.00 0.00 +0.001 A ATOM 34 C LIG 1 -5.835 -2.143 2.583 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -5.014 -2.043 1.452 0.00 0.00 +0.023 A BRANCH 31 36 ATOM 36 C LIG 1 -6.350 1.117 -0.118 0.00 0.00 +0.195 C ATOM 37 O LIG 1 -5.367 1.723 -0.541 0.00 0.00 -0.287 OA BRANCH 36 38 ATOM 38 C LIG 1 -7.710 1.533 -0.546 0.00 0.00 +0.022 A ATOM 39 C LIG 1 -7.934 2.883 -0.844 0.00 0.00 +0.012 A ATOM 40 C LIG 1 -9.197 3.308 -1.256 0.00 0.00 +0.001 A ATOM 41 C LIG 1 -10.236 2.386 -1.383 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -10.012 1.037 -1.106 0.00 0.00 +0.001 A ATOM 43 C LIG 1 -8.750 0.607 -0.693 0.00 0.00 +0.012 A ENDBRANCH 36 38 ENDBRANCH 31 36 ENDBRANCH 28 30 ENDBRANCH 23 28 ENDBRANCH 1 23 TORSDOF 13