REMARK Name = BDB013502 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.113 1.281 -0.553 0.00 0.00 -0.039 A ATOM 2 C LIG 1 -0.217 0.983 -0.886 0.00 0.00 +0.009 A ATOM 3 C LIG 1 -1.296 1.364 -0.062 0.00 0.00 -0.028 A ATOM 4 C LIG 1 -1.034 2.130 1.091 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -2.131 2.626 1.994 0.00 0.00 +0.044 C ATOM 6 C LIG 1 0.296 2.427 1.425 0.00 0.00 +0.004 A ATOM 7 C LIG 1 1.355 2.004 0.620 0.00 0.00 +0.004 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 2.245 0.841 -1.482 0.00 0.00 +0.060 C BRANCH 8 16 ATOM 9 C LIG 1 5.383 -0.282 0.498 0.00 0.00 +0.147 A ATOM 10 C LIG 1 5.085 -1.637 0.634 0.00 0.00 +0.130 A ATOM 11 C LIG 1 3.945 -2.228 0.111 0.00 0.00 +0.119 A ATOM 12 N LIG 1 3.945 -3.567 0.417 0.00 0.00 -0.129 NA ATOM 13 N LIG 1 5.042 -3.837 1.110 0.00 0.00 -0.065 NA ATOM 14 C LIG 1 2.998 -1.464 -0.607 0.00 0.00 -0.017 A ATOM 15 C LIG 1 1.769 -2.123 -1.172 0.00 0.00 +0.046 C ATOM 16 C LIG 1 3.256 -0.069 -0.756 0.00 0.00 -0.031 A ATOM 17 N LIG 1 5.727 -2.687 1.238 0.00 0.00 -0.243 N ATOM 18 C LIG 1 6.979 -2.670 1.946 0.00 0.00 +0.175 C ATOM 19 C LIG 1 4.433 0.483 -0.194 0.00 0.00 +0.052 A BRANCH 9 21 ATOM 20 C LIG 1 6.991 1.460 0.612 0.00 0.00 +0.277 C ATOM 21 O LIG 1 6.533 0.190 1.062 0.00 0.00 -0.493 OA ENDBRANCH 9 21 ENDBRANCH 8 16 BRANCH 8 22 ATOM 22 C LIG 1 2.874 2.066 -2.174 0.00 0.00 +0.133 C BRANCH 22 23 ATOM 23 C LIG 1 1.989 2.600 -3.270 0.00 0.00 +0.306 C ATOM 24 O LIG 1 2.129 2.310 -4.448 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 1.024 3.443 -2.844 0.00 0.00 -0.481 OA ATOM 26 H LIG 1 0.963 3.539 -1.873 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 8 22 ENDBRANCH 1 8 BRANCH 3 27 ATOM 27 C LIG 1 -2.704 0.971 -0.482 0.00 0.00 +0.145 C BRANCH 27 28 ATOM 28 N LIG 1 -2.822 -0.423 -0.966 0.00 0.00 -0.169 NA ATOM 29 S LIG 1 -4.066 -0.751 -2.065 0.00 0.00 +0.065 S ATOM 30 O LIG 1 -3.916 -2.104 -2.553 0.00 0.00 -0.153 OA ATOM 31 O LIG 1 -4.129 0.364 -2.988 0.00 0.00 -0.153 OA ATOM 32 C LIG 1 -5.509 -0.687 -1.054 0.00 0.00 +0.147 A ATOM 33 C LIG 1 -5.653 -1.567 0.013 0.00 0.00 +0.147 A ATOM 34 C LIG 1 -6.842 -1.569 0.747 0.00 0.00 +0.047 A ATOM 35 C LIG 1 -7.856 -0.657 0.449 0.00 0.00 +0.004 A ATOM 36 C LIG 1 -7.695 0.247 -0.600 0.00 0.00 +0.002 A ATOM 37 O LIG 1 -4.719 -2.495 0.362 0.00 0.00 -0.486 OA ATOM 38 C LIG 1 -3.527 -1.974 0.971 0.00 0.00 +0.186 C ATOM 39 C LIG 1 -3.780 -1.019 2.140 0.00 0.00 +0.053 C ATOM 40 C LIG 1 -6.524 0.229 -1.359 0.00 0.00 +0.032 A ATOM 41 C LIG 1 -2.451 -1.515 -0.029 0.00 0.00 +0.154 C ENDBRANCH 27 28 ENDBRANCH 3 27 TORSDOF 8