REMARK Name = BDB028985 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.791 1.959 -3.225 0.00 0.00 +0.153 C ATOM 2 N LIG 1 -4.934 0.896 -2.745 0.00 0.00 -0.302 N ATOM 3 C LIG 1 -5.157 0.416 -1.449 0.00 0.00 +0.263 A ATOM 4 O LIG 1 -6.034 0.847 -0.705 0.00 0.00 -0.267 OA ATOM 5 C LIG 1 -4.245 -0.644 -1.072 0.00 0.00 +0.091 A ATOM 6 C LIG 1 -4.067 -1.428 0.101 0.00 0.00 +0.014 A ATOM 7 C LIG 1 -3.000 -2.276 -0.152 0.00 0.00 +0.097 A ATOM 8 N LIG 1 -2.537 -2.023 -1.421 0.00 0.00 -0.322 N ATOM 9 C LIG 1 -3.290 -1.032 -1.987 0.00 0.00 +0.149 A ATOM 10 N LIG 1 -3.079 -0.541 -3.231 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -3.919 0.399 -3.552 0.00 0.00 +0.204 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -4.794 -1.438 1.359 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -4.102 -1.401 2.577 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -4.804 -1.418 3.792 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -6.199 -1.466 3.797 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -6.886 -1.508 2.580 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -8.612 -1.572 2.557 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -6.192 -1.496 1.369 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -4.029 -1.420 5.050 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -4.146 -2.300 5.891 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -3.141 -0.390 5.200 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -2.690 -0.318 6.103 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -3.185 0.438 4.624 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -6.883 -1.437 4.982 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -7.832 -1.544 4.785 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 6 12 BRANCH 8 26 ATOM 26 C LIG 1 -1.436 -2.709 -2.071 0.00 0.00 +0.219 C BRANCH 26 27 ATOM 27 C LIG 1 -0.134 -1.946 -1.923 0.00 0.00 +0.237 C ATOM 28 N LIG 1 -0.066 -0.806 -2.707 0.00 0.00 -0.283 N ATOM 29 H LIG 1 -0.912 -0.556 -3.224 0.00 0.00 +0.155 HD ATOM 30 O LIG 1 0.747 -2.368 -1.177 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 1.003 0.121 -2.817 0.00 0.00 +0.054 A ATOM 32 C LIG 1 0.850 1.231 -3.661 0.00 0.00 +0.066 A ATOM 33 CL LIG 1 -0.595 1.476 -4.580 0.00 0.00 -0.082 Cl ATOM 34 C LIG 1 1.865 2.175 -3.789 0.00 0.00 +0.069 A ATOM 35 C LIG 1 3.050 2.020 -3.071 0.00 0.00 +0.143 A ATOM 36 O LIG 1 3.976 3.020 -3.276 0.00 0.00 -0.489 OA ATOM 37 C LIG 1 5.016 3.013 -2.293 0.00 0.00 +0.248 C ATOM 38 C LIG 1 5.550 1.606 -2.063 0.00 0.00 +0.146 C ATOM 39 N LIG 1 4.478 0.757 -1.529 0.00 0.00 -0.323 N ATOM 40 C LIG 1 3.269 0.903 -2.233 0.00 0.00 +0.074 A ATOM 41 C LIG 1 2.212 -0.022 -2.119 0.00 0.00 +0.051 A BRANCH 39 42 ATOM 42 C LIG 1 4.899 -0.556 -1.007 0.00 0.00 +0.120 C BRANCH 42 43 ATOM 43 C LIG 1 4.401 -0.840 0.432 0.00 0.00 +0.103 C BRANCH 43 44 ATOM 44 N LIG 1 5.190 -0.195 1.510 0.00 0.00 -0.297 NA ATOM 45 C LIG 1 4.840 1.238 1.650 0.00 0.00 +0.112 C ATOM 46 C LIG 1 5.569 1.881 2.842 0.00 0.00 +0.175 C ATOM 47 O LIG 1 5.272 1.204 4.069 0.00 0.00 -0.377 OA ATOM 48 C LIG 1 5.641 -0.177 3.966 0.00 0.00 +0.175 C ATOM 49 C LIG 1 4.906 -0.862 2.804 0.00 0.00 +0.112 C ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 39 42 ENDBRANCH 28 31 ENDBRANCH 26 27 ENDBRANCH 8 26 TORSDOF 9