REMARK Name = BDB045218 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.658 -1.316 1.676 0.00 0.00 +0.062 C ATOM 2 C LIG 1 2.554 -0.885 2.841 0.00 0.00 +0.197 C ATOM 3 C LIG 1 3.113 -2.196 3.409 0.00 0.00 +0.126 C ATOM 4 N LIG 1 2.733 -3.263 2.462 0.00 0.00 -0.312 NA ATOM 5 H LIG 1 3.527 -3.884 2.303 0.00 0.00 +0.122 HD ATOM 6 C LIG 1 2.364 -2.585 1.217 0.00 0.00 +0.089 C ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 0.218 -1.559 2.154 0.00 0.00 +0.116 C BRANCH 7 9 ATOM 8 C LIG 1 -1.193 -0.414 0.543 0.00 0.00 +0.247 C ATOM 9 N LIG 1 -0.747 -1.643 1.043 0.00 0.00 -0.295 N ATOM 10 O LIG 1 -0.769 0.673 0.933 0.00 0.00 -0.270 OA BRANCH 8 15 ATOM 11 C LIG 1 -4.552 -0.157 -1.112 0.00 0.00 +0.163 A ATOM 12 C LIG 1 -4.177 -0.063 -2.470 0.00 0.00 +0.162 A ATOM 13 C LIG 1 -2.821 -0.082 -2.821 0.00 0.00 +0.050 A ATOM 14 C LIG 1 -1.842 -0.213 -1.835 0.00 0.00 +0.017 A ATOM 15 C LIG 1 -2.224 -0.351 -0.500 0.00 0.00 +0.041 A ATOM 16 C LIG 1 -3.569 -0.287 -0.128 0.00 0.00 +0.062 A BRANCH 12 17 ATOM 17 O LIG 1 -5.209 0.065 -3.368 0.00 0.00 -0.491 OA ATOM 18 C LIG 1 -4.875 0.223 -4.740 0.00 0.00 +0.277 C ENDBRANCH 12 17 BRANCH 11 19 ATOM 19 O LIG 1 -5.900 -0.141 -0.860 0.00 0.00 -0.488 OA BRANCH 19 20 ATOM 20 C LIG 1 -6.361 0.243 0.436 0.00 0.00 +0.231 C BRANCH 20 21 ATOM 21 C LIG 1 -6.278 1.750 0.660 0.00 0.00 +0.069 C BRANCH 21 22 ATOM 22 C LIG 1 -7.012 2.533 -0.423 0.00 0.00 +0.163 C BRANCH 22 24 ATOM 23 C LIG 1 -7.669 4.715 -1.029 0.00 0.00 +0.193 C ATOM 24 O LIG 1 -7.015 3.913 -0.053 0.00 0.00 -0.383 OA ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 11 19 ENDBRANCH 8 15 BRANCH 9 25 ATOM 25 C LIG 1 -1.188 -3.006 0.660 0.00 0.00 +0.070 C ATOM 26 C LIG 1 -2.575 -3.352 1.201 0.00 0.00 +0.028 C ATOM 27 C LIG 1 -1.058 -3.321 -0.829 0.00 0.00 +0.028 C ENDBRANCH 9 25 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 2 28 ATOM 28 O LIG 1 3.629 -0.108 2.278 0.00 0.00 -0.445 OA BRANCH 28 29 ATOM 29 C LIG 1 4.228 0.781 3.108 0.00 0.00 +0.403 C ATOM 30 N LIG 1 5.074 1.637 2.426 0.00 0.00 -0.266 N ATOM 31 C LIG 1 5.826 2.630 3.168 0.00 0.00 +0.136 C ATOM 32 O LIG 1 4.024 0.825 4.316 0.00 0.00 -0.226 OA BRANCH 30 33 ATOM 33 C LIG 1 5.448 1.401 1.030 0.00 0.00 +0.148 C BRANCH 33 34 ATOM 34 C LIG 1 4.337 1.624 0.013 0.00 0.00 -0.006 A ATOM 35 C LIG 1 4.218 0.876 -1.186 0.00 0.00 +0.051 A ATOM 36 C LIG 1 3.065 1.015 -1.985 0.00 0.00 +0.026 A ATOM 37 C LIG 1 2.061 1.920 -1.639 0.00 0.00 +0.002 A ATOM 38 C LIG 1 2.196 2.701 -0.499 0.00 0.00 +0.000 A ATOM 39 C LIG 1 3.325 2.563 0.309 0.00 0.00 +0.007 A BRANCH 35 40 ATOM 40 N LIG 1 5.226 -0.029 -1.642 0.00 0.00 -0.323 N ATOM 41 C LIG 1 5.011 -1.187 -2.373 0.00 0.00 +0.091 A ATOM 42 C LIG 1 6.222 -1.794 -2.633 0.00 0.00 +0.019 A ATOM 43 C LIG 1 7.226 -0.973 -2.084 0.00 0.00 +0.019 A ATOM 44 C LIG 1 6.596 0.110 -1.506 0.00 0.00 +0.091 A ENDBRANCH 35 40 ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 28 29 ENDBRANCH 2 28 TORSDOF 15