REMARK Name = BDB001353 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.407 -1.893 -0.212 0.00 0.00 +0.071 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 3.748 -3.392 -1.789 0.00 0.00 +0.052 A ATOM 3 C LIG 1 2.439 -3.062 -1.420 0.00 0.00 +0.029 A ATOM 4 C LIG 1 2.206 -2.066 -0.443 0.00 0.00 +0.005 A ATOM 5 C LIG 1 1.014 -1.515 0.111 0.00 0.00 -0.019 A ATOM 6 C LIG 1 1.413 -0.564 1.023 0.00 0.00 +0.102 A ATOM 7 N LIG 1 2.800 -0.506 1.090 0.00 0.00 -0.253 N ATOM 8 C LIG 1 3.484 0.362 1.971 0.00 0.00 +0.420 C ATOM 9 O LIG 1 2.865 1.139 2.684 0.00 0.00 -0.223 OA ATOM 10 C LIG 1 3.302 -1.422 0.153 0.00 0.00 +0.060 A ATOM 11 C LIG 1 4.620 -1.749 -0.227 0.00 0.00 +0.028 A ATOM 12 C LIG 1 4.823 -2.736 -1.198 0.00 0.00 +0.021 A BRANCH 2 14 ATOM 13 N LIG 1 4.188 -5.227 -3.570 0.00 0.00 -0.191 NA ATOM 14 C LIG 1 3.982 -4.406 -2.776 0.00 0.00 +0.099 C ENDBRANCH 2 14 BRANCH 8 15 ATOM 15 O LIG 1 4.822 0.196 1.892 0.00 0.00 -0.443 OA BRANCH 15 16 ATOM 16 C LIG 1 5.597 1.092 2.696 0.00 0.00 +0.269 C BRANCH 16 17 ATOM 17 C LIG 1 6.022 2.265 1.853 0.00 0.00 -0.010 A ATOM 18 C LIG 1 5.321 3.477 1.917 0.00 0.00 +0.007 A ATOM 19 C LIG 1 5.699 4.556 1.116 0.00 0.00 +0.000 A ATOM 20 C LIG 1 6.774 4.431 0.238 0.00 0.00 +0.000 A ATOM 21 C LIG 1 7.471 3.226 0.158 0.00 0.00 +0.000 A ATOM 22 C LIG 1 7.095 2.146 0.958 0.00 0.00 +0.007 A ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 8 15 ENDBRANCH 1 5 BRANCH 1 23 ATOM 23 CA LIG 1 -1.140 -0.846 -1.068 0.00 0.00 +0.186 C BRANCH 23 24 ATOM 24 N LIG 1 -2.601 -0.840 -0.909 0.00 0.00 -0.298 N ATOM 25 H LIG 1 -3.076 0.003 -1.211 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -3.365 -1.988 -0.898 0.00 0.00 +0.248 C ATOM 27 O LIG 1 -2.871 -3.105 -0.779 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -4.850 -1.842 -1.032 0.00 0.00 +0.079 A ATOM 29 C LIG 1 -5.542 -0.620 -1.025 0.00 0.00 +0.141 A ATOM 30 C LIG 1 -6.938 -0.591 -1.175 0.00 0.00 +0.047 A ATOM 31 C LIG 1 -7.657 -1.778 -1.294 0.00 0.00 +0.004 A ATOM 32 C LIG 1 -6.987 -2.998 -1.279 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -5.595 -3.029 -1.151 0.00 0.00 +0.017 A BRANCH 29 34 ATOM 34 O LIG 1 -4.860 0.576 -0.950 0.00 0.00 -0.455 OA BRANCH 34 35 ATOM 35 C LIG 1 -5.158 1.400 0.115 0.00 0.00 +0.128 A ATOM 36 C LIG 1 -5.332 0.933 1.420 0.00 0.00 +0.046 A ATOM 37 C LIG 1 -5.591 1.838 2.450 0.00 0.00 +0.004 A ATOM 38 C LIG 1 -5.660 3.205 2.180 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -5.465 3.671 0.880 0.00 0.00 +0.004 A ATOM 40 C LIG 1 -5.206 2.769 -0.152 0.00 0.00 +0.046 A ENDBRANCH 34 35 ENDBRANCH 29 34 ENDBRANCH 26 28 ENDBRANCH 23 24 BRANCH 23 41 ATOM 41 C LIG 1 -0.786 -0.968 -2.562 0.00 0.00 +0.326 C ATOM 42 O LIG 1 -1.549 -1.359 -3.436 0.00 0.00 -0.249 OA BRANCH 41 43 ATOM 43 OXT LIG 1 0.464 -0.542 -2.870 0.00 0.00 -0.479 OA ATOM 44 HXT LIG 1 0.994 -0.237 -2.108 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 23 41 ENDBRANCH 1 23 TORSDOF 12