REMARK Name = BDB054772 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.681 1.120 -1.861 0.00 0.00 +0.094 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.369 2.368 -2.238 0.00 0.00 -0.324 NA ATOM 3 H LIG 1 1.203 2.582 -3.221 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 1.012 3.155 -1.697 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -0.834 1.160 -2.261 0.00 0.00 +0.133 C BRANCH 5 6 ATOM 6 O LIG 1 -1.413 -0.138 -2.101 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 -0.852 -0.765 -2.597 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 -1.648 2.219 -1.487 0.00 0.00 +0.046 C BRANCH 8 9 ATOM 9 C LIG 1 -3.185 2.254 -1.683 0.00 0.00 +0.080 C BRANCH 9 10 ATOM 10 C LIG 1 -3.868 1.352 -0.648 0.00 0.00 +0.217 C ATOM 11 N LIG 1 -3.733 0.003 -0.859 0.00 0.00 -0.312 N ATOM 12 H LIG 1 -2.956 -0.264 -1.464 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 -4.477 1.827 0.308 0.00 0.00 -0.275 OA BRANCH 11 14 ATOM 14 C LIG 1 -4.165 -0.976 0.125 0.00 0.00 +0.073 C ATOM 15 C LIG 1 -4.468 -2.318 -0.557 0.00 0.00 +0.022 C ATOM 16 C LIG 1 -4.333 -3.526 0.373 0.00 0.00 +0.002 C ATOM 17 C LIG 1 -4.571 -3.159 1.831 0.00 0.00 +0.000 C ATOM 18 C LIG 1 -3.585 -2.098 2.324 0.00 0.00 +0.002 C ATOM 19 C LIG 1 -3.113 -1.144 1.225 0.00 0.00 +0.022 C ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 9 21 ATOM 20 C LIG 1 -3.155 3.118 -4.076 0.00 0.00 +0.008 C ATOM 21 C LIG 1 -3.695 2.038 -3.129 0.00 0.00 -0.005 C ATOM 22 C LIG 1 -5.230 2.066 -3.198 0.00 0.00 +0.008 C ENDBRANCH 9 21 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 23 ATOM 23 C LIG 1 0.874 0.782 -0.342 0.00 0.00 +0.106 C BRANCH 23 24 ATOM 24 N LIG 1 2.141 0.096 0.016 0.00 0.00 -0.286 NA ATOM 25 C LIG 1 2.199 -0.377 1.426 0.00 0.00 +0.033 C ATOM 26 C LIG 1 2.113 0.752 2.477 0.00 0.00 +0.029 C ATOM 27 C LIG 1 1.067 -1.391 1.720 0.00 0.00 +0.029 C ATOM 28 C LIG 1 3.531 -1.155 1.598 0.00 0.00 +0.135 C ATOM 29 N LIG 1 4.704 -0.353 1.288 0.00 0.00 -0.267 N ATOM 30 C LIG 1 4.681 0.402 0.111 0.00 0.00 +0.234 C ATOM 31 O LIG 1 5.698 0.704 -0.520 0.00 0.00 -0.274 OA ATOM 32 C LIG 1 3.314 0.932 -0.344 0.00 0.00 +0.181 C BRANCH 29 33 ATOM 33 C LIG 1 5.965 -0.705 1.869 0.00 0.00 +0.057 A ATOM 34 C LIG 1 6.909 0.278 2.247 0.00 0.00 +0.062 A ATOM 35 CL LIG 1 6.553 1.974 2.220 0.00 0.00 -0.082 Cl ATOM 36 C LIG 1 8.145 -0.094 2.795 0.00 0.00 +0.024 A ATOM 37 C LIG 1 8.448 -1.440 2.986 0.00 0.00 +0.040 A ATOM 38 C LIG 1 7.510 -2.405 2.642 0.00 0.00 +0.125 A ATOM 39 F LIG 1 7.796 -3.699 2.831 0.00 0.00 -0.205 F ATOM 40 C LIG 1 6.276 -2.054 2.099 0.00 0.00 +0.063 A ENDBRANCH 29 33 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 11