REMARK Name = BDB022818 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.343 -0.597 -0.118 0.00 0.00 +0.240 C ATOM 2 C LIG 1 -0.685 -1.413 1.014 0.00 0.00 +0.225 C ATOM 3 C LIG 1 -0.098 -0.306 1.942 0.00 0.00 +0.011 C ATOM 4 C LIG 1 0.083 -0.806 3.388 0.00 0.00 +0.015 C ATOM 5 C LIG 1 -1.183 0.806 1.885 0.00 0.00 +0.039 C ATOM 6 C LIG 1 -2.084 0.489 0.670 0.00 0.00 +0.134 C ENDROOT BRANCH 6 7 ATOM 7 N LIG 1 -2.471 1.639 -0.129 0.00 0.00 -0.325 N ATOM 8 C LIG 1 -1.627 2.543 -0.730 0.00 0.00 +0.146 A ATOM 9 C LIG 1 -2.407 3.483 -1.393 0.00 0.00 +0.058 A ATOM 10 C LIG 1 -1.728 4.505 -2.070 0.00 0.00 +0.129 A ATOM 11 N LIG 1 -0.382 4.523 -2.042 0.00 0.00 -0.220 NA ATOM 12 C LIG 1 0.252 3.554 -1.355 0.00 0.00 +0.225 A ATOM 13 C LIG 1 -3.765 3.121 -1.180 0.00 0.00 +0.032 A ATOM 14 N LIG 1 -0.284 2.523 -0.678 0.00 0.00 -0.218 NA ATOM 15 C LIG 1 -3.776 1.982 -0.404 0.00 0.00 +0.089 A BRANCH 10 16 ATOM 16 N LIG 1 -2.363 5.506 -2.790 0.00 0.00 -0.343 N ATOM 17 H LIG 1 -3.254 5.243 -3.186 0.00 0.00 +0.144 HD ATOM 18 H LIG 1 -1.710 5.963 -3.416 0.00 0.00 +0.144 HD ENDBRANCH 10 16 ENDBRANCH 6 7 BRANCH 1 19 ATOM 19 O LIG 1 -2.264 -1.379 -0.893 0.00 0.00 -0.455 OA BRANCH 19 20 ATOM 20 C LIG 1 -1.685 -2.101 -1.898 0.00 0.00 +0.310 C ATOM 21 O LIG 1 -0.499 -2.060 -2.192 0.00 0.00 -0.251 OA BRANCH 20 23 ATOM 22 C LIG 1 -3.527 -2.055 -3.564 0.00 0.00 +0.019 C ATOM 23 C LIG 1 -2.738 -2.935 -2.603 0.00 0.00 +0.092 C ATOM 24 C LIG 1 -2.096 -4.111 -3.332 0.00 0.00 +0.019 C ENDBRANCH 20 23 ENDBRANCH 19 20 ENDBRANCH 1 19 BRANCH 2 25 ATOM 25 O LIG 1 -1.707 -2.135 1.746 0.00 0.00 -0.457 OA BRANCH 25 26 ATOM 26 C LIG 1 -1.967 -3.414 1.356 0.00 0.00 +0.310 C ATOM 27 O LIG 1 -1.400 -4.003 0.448 0.00 0.00 -0.251 OA BRANCH 26 28 ATOM 28 C LIG 1 -3.090 -3.986 2.200 0.00 0.00 +0.092 C ATOM 29 C LIG 1 -4.421 -3.401 1.743 0.00 0.00 +0.019 C ATOM 30 C LIG 1 -3.107 -5.510 2.117 0.00 0.00 +0.019 C ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 2 25 BRANCH 3 31 ATOM 31 C LIG 1 1.282 0.147 1.373 0.00 0.00 +0.015 C BRANCH 31 32 ATOM 32 C LIG 1 1.933 1.369 2.042 0.00 0.00 +0.036 C BRANCH 32 33 ATOM 33 C LIG 1 3.363 1.582 1.595 0.00 0.00 -0.047 A ATOM 34 C LIG 1 3.683 1.758 0.243 0.00 0.00 +0.013 A ATOM 35 C LIG 1 5.014 1.967 -0.164 0.00 0.00 +0.001 A ATOM 36 C LIG 1 6.052 2.012 0.787 0.00 0.00 +0.073 A ATOM 37 N LIG 1 7.339 2.209 0.445 0.00 0.00 -0.232 NA ATOM 38 C LIG 1 7.639 2.364 -0.855 0.00 0.00 +0.117 A ATOM 39 C LIG 1 6.685 2.343 -1.858 0.00 0.00 +0.044 A ATOM 40 C LIG 1 5.718 1.844 2.123 0.00 0.00 +0.028 A ATOM 41 C LIG 1 5.355 2.139 -1.509 0.00 0.00 +0.013 A ATOM 42 C LIG 1 4.396 1.633 2.534 0.00 0.00 +0.006 A BRANCH 38 43 ATOM 43 N LIG 1 8.981 2.581 -1.161 0.00 0.00 -0.343 N ATOM 44 H LIG 1 9.493 2.512 -0.284 0.00 0.00 +0.144 HD ATOM 45 H LIG 1 9.316 1.915 -1.846 0.00 0.00 +0.144 HD ENDBRANCH 38 43 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 3 31 TORSDOF 12