REMARK Name = BDB052887 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.581 -3.031 -0.387 0.00 0.00 +0.133 C ATOM 2 N LIG 1 -0.507 -2.449 0.431 0.00 0.00 -0.263 N ATOM 3 C LIG 1 -0.550 -2.806 1.797 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -1.147 -2.190 2.682 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 0.308 -4.020 2.189 0.00 0.00 +0.178 C ATOM 6 N LIG 1 0.281 -5.051 1.152 0.00 0.00 -0.306 NA ATOM 7 H LIG 1 0.804 -5.872 1.450 0.00 0.00 +0.122 HD ATOM 8 C LIG 1 0.793 -4.550 -0.121 0.00 0.00 +0.107 C ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -1.337 -1.404 -0.124 0.00 0.00 +0.037 A ATOM 10 C LIG 1 -1.014 -0.770 -1.339 0.00 0.00 +0.027 A ATOM 11 C LIG 1 -1.817 0.245 -1.876 0.00 0.00 +0.047 A ATOM 12 C LIG 1 -2.975 0.632 -1.215 0.00 0.00 +0.121 A ATOM 13 C LIG 1 -3.318 0.036 -0.011 0.00 0.00 +0.047 A ATOM 14 C LIG 1 -2.516 -0.985 0.516 0.00 0.00 +0.027 A BRANCH 12 15 ATOM 15 O LIG 1 -3.752 1.649 -1.689 0.00 0.00 -0.492 OA BRANCH 15 16 ATOM 16 C LIG 1 -4.487 1.235 -2.851 0.00 0.00 +0.231 C BRANCH 16 17 ATOM 17 C LIG 1 -5.396 2.384 -3.283 0.00 0.00 +0.069 C BRANCH 17 18 ATOM 18 C LIG 1 -6.526 2.630 -2.288 0.00 0.00 +0.163 C BRANCH 18 19 ATOM 19 O LIG 1 -7.431 1.524 -2.340 0.00 0.00 -0.375 OA BRANCH 19 20 ATOM 20 C LIG 1 -8.511 1.668 -1.410 0.00 0.00 +0.198 C BRANCH 20 21 ATOM 21 C LIG 1 -8.128 1.218 -0.020 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -8.509 1.949 1.121 0.00 0.00 +0.125 A ATOM 23 C LIG 1 -8.170 1.469 2.394 0.00 0.00 +0.046 A ATOM 24 C LIG 1 -7.461 0.274 2.538 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -7.092 -0.457 1.413 0.00 0.00 +0.001 A ATOM 26 C LIG 1 -7.425 0.011 0.143 0.00 0.00 +0.009 A BRANCH 22 27 ATOM 27 O LIG 1 -9.207 3.104 0.888 0.00 0.00 -0.495 OA ATOM 28 C LIG 1 -9.628 3.857 2.019 0.00 0.00 +0.277 C ENDBRANCH 22 27 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 2 9 BRANCH 1 29 ATOM 29 C LIG 1 1.894 -2.238 -0.196 0.00 0.00 +0.253 C BRANCH 29 30 ATOM 30 O LIG 1 2.825 -2.628 -1.209 0.00 0.00 -0.490 OA BRANCH 30 36 ATOM 31 N LIG 1 6.346 -0.038 0.670 0.00 0.00 -0.290 N ATOM 32 C LIG 1 5.773 -0.259 -0.663 0.00 0.00 +0.135 C ATOM 33 C LIG 1 6.759 -0.986 -1.647 0.00 0.00 +0.166 C ATOM 34 C LIG 1 6.112 -2.012 -2.535 0.00 0.00 +0.010 C ATOM 35 C LIG 1 4.859 -2.446 -2.350 0.00 0.00 +0.044 C ATOM 36 C LIG 1 4.024 -1.963 -1.275 0.00 0.00 +0.118 C ATOM 37 O LIG 1 7.874 -1.629 -1.012 0.00 0.00 -0.361 OA ATOM 38 C LIG 1 7.557 -2.135 0.280 0.00 0.00 +0.256 C ATOM 39 C LIG 1 4.437 -0.954 -0.487 0.00 0.00 +0.044 C ATOM 40 C LIG 1 7.129 -1.033 1.249 0.00 0.00 +0.242 C ATOM 41 O LIG 1 7.446 -1.043 2.436 0.00 0.00 -0.273 OA BRANCH 31 42 ATOM 42 C LIG 1 5.883 1.083 1.483 0.00 0.00 +0.111 C BRANCH 42 43 ATOM 43 C LIG 1 6.990 2.080 1.825 0.00 0.00 +0.047 C BRANCH 43 44 ATOM 44 C LIG 1 7.615 2.713 0.581 0.00 0.00 +0.161 C BRANCH 44 46 ATOM 45 C LIG 1 9.717 3.404 1.463 0.00 0.00 +0.193 C ATOM 46 O LIG 1 8.467 3.809 0.916 0.00 0.00 -0.383 OA ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 31 42 ENDBRANCH 30 36 ENDBRANCH 29 30 ENDBRANCH 1 29 TORSDOF 16