REMARK Name = BDB011054 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.680 -0.298 -0.228 0.00 0.00 +0.145 A ATOM 2 N LIG 1 -0.343 -0.144 -0.595 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.085 1.217 -0.661 0.00 0.00 +0.114 A ATOM 4 C LIG 1 -1.205 1.796 -0.089 0.00 0.00 +0.183 A ATOM 5 N LIG 1 -1.353 3.107 0.143 0.00 0.00 -0.202 NA ATOM 6 C LIG 1 -0.300 3.829 -0.244 0.00 0.00 +0.220 A ATOM 7 N LIG 1 0.820 3.374 -0.849 0.00 0.00 -0.221 NA ATOM 8 C LIG 1 0.941 2.049 -1.099 0.00 0.00 +0.102 A ATOM 9 N LIG 1 -2.163 0.870 0.161 0.00 0.00 -0.210 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -0.376 5.284 0.002 0.00 0.00 +0.287 A ATOM 11 O LIG 1 0.704 6.005 -0.399 0.00 0.00 -0.385 OA ATOM 12 C LIG 1 0.388 7.284 -0.065 0.00 0.00 +0.436 A ATOM 13 O LIG 1 1.087 8.264 -0.249 0.00 0.00 -0.221 OA ATOM 14 N LIG 1 -0.852 7.237 0.508 0.00 0.00 -0.208 N ATOM 15 H LIG 1 -1.366 8.032 0.864 0.00 0.00 +0.195 HD ATOM 16 N LIG 1 -1.337 5.969 0.551 0.00 0.00 -0.127 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 2.118 1.651 -1.855 0.00 0.00 +0.022 A ATOM 18 C LIG 1 2.026 1.046 -3.116 0.00 0.00 +0.033 A ATOM 19 C LIG 1 3.183 0.689 -3.804 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 3.082 -0.076 -5.335 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 4.410 0.956 -3.219 0.00 0.00 +0.130 A ATOM 22 N LIG 1 4.549 1.554 -2.014 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 3.405 1.904 -1.375 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 24 ATOM 24 C LIG 1 -2.515 -1.577 -0.318 0.00 0.00 +0.126 C ATOM 25 C LIG 1 -2.527 -2.057 -1.795 0.00 0.00 +0.050 C BRANCH 24 26 ATOM 26 C LIG 1 -4.018 -1.389 0.116 0.00 0.00 +0.028 C ATOM 27 C LIG 1 -4.347 -0.851 1.522 0.00 0.00 +0.007 C ATOM 28 C LIG 1 -5.773 -0.335 1.393 0.00 0.00 +0.000 C ATOM 29 C LIG 1 -5.771 0.358 0.048 0.00 0.00 +0.000 C ATOM 30 C LIG 1 -4.850 -0.483 -0.830 0.00 0.00 +0.007 C ENDBRANCH 24 26 BRANCH 24 32 ATOM 31 C LIG 1 -1.903 -2.653 1.793 0.00 0.00 +0.195 C ATOM 32 O LIG 1 -1.825 -2.629 0.381 0.00 0.00 -0.369 OA ENDBRANCH 24 32 ENDBRANCH 1 24 BRANCH 2 33 ATOM 33 C LIG 1 0.626 -1.200 -0.853 0.00 0.00 +0.127 C BRANCH 33 34 ATOM 34 C LIG 1 1.843 -1.209 0.097 0.00 0.00 +0.009 C ATOM 35 C LIG 1 2.953 -2.101 -0.482 0.00 0.00 +0.005 C ATOM 36 C LIG 1 4.177 -2.141 0.430 0.00 0.00 +0.003 C ATOM 37 C LIG 1 3.811 -2.591 1.850 0.00 0.00 -0.014 C ATOM 38 C LIG 1 5.040 -2.566 2.757 0.00 0.00 +0.007 C ATOM 39 C LIG 1 2.692 -1.716 2.429 0.00 0.00 +0.003 C ATOM 40 C LIG 1 1.472 -1.681 1.509 0.00 0.00 +0.005 C ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 7