REMARK Name = BDB021596 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.491 1.176 0.724 0.00 0.00 +0.040 A ATOM 2 C LIG 1 3.443 1.340 1.625 0.00 0.00 +0.059 A ATOM 3 C LIG 1 2.144 0.881 1.325 0.00 0.00 +0.133 A ATOM 4 O LIG 1 1.308 1.125 2.374 0.00 0.00 -0.490 OA ATOM 5 C LIG 1 0.085 0.415 2.437 0.00 0.00 +0.248 C ATOM 6 C LIG 1 -0.830 0.823 1.303 0.00 0.00 +0.149 C ATOM 7 N LIG 1 -0.640 -0.054 0.162 0.00 0.00 -0.292 N ATOM 8 C LIG 1 0.589 -0.252 -0.463 0.00 0.00 +0.250 C ATOM 9 O LIG 1 0.639 -0.896 -1.516 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 1.884 0.289 0.078 0.00 0.00 +0.078 A ATOM 11 C LIG 1 2.969 0.178 -0.833 0.00 0.00 +0.017 A ATOM 12 C LIG 1 4.258 0.617 -0.523 0.00 0.00 +0.014 A ENDROOT BRANCH 1 16 ATOM 13 C LIG 1 5.691 -0.986 3.169 0.00 0.00 +0.030 C ATOM 14 C LIG 1 6.481 -0.688 1.897 0.00 0.00 +0.099 C ATOM 15 N LIG 1 6.706 0.766 1.724 0.00 0.00 -0.290 N ATOM 16 C LIG 1 5.841 1.645 1.075 0.00 0.00 +0.247 C ATOM 17 O LIG 1 6.138 2.793 0.751 0.00 0.00 -0.270 OA ATOM 18 C LIG 1 8.089 1.187 1.926 0.00 0.00 +0.136 C ATOM 19 C LIG 1 9.009 0.400 0.985 0.00 0.00 +0.179 C ATOM 20 O LIG 1 8.729 -1.011 0.928 0.00 0.00 -0.376 OA ATOM 21 C LIG 1 7.827 -1.454 1.947 0.00 0.00 +0.182 C ENDBRANCH 1 16 BRANCH 7 22 ATOM 22 C LIG 1 -1.849 -0.464 -0.575 0.00 0.00 +0.140 C BRANCH 22 23 ATOM 23 C LIG 1 -2.376 0.651 -1.498 0.00 0.00 +0.146 C BRANCH 23 24 ATOM 24 O LIG 1 -3.067 1.644 -0.729 0.00 0.00 -0.389 OA ATOM 25 H LIG 1 -3.849 1.209 -0.345 0.00 0.00 +0.210 HD ENDBRANCH 23 24 BRANCH 23 26 ATOM 26 C LIG 1 -3.254 0.139 -2.672 0.00 0.00 +0.117 C BRANCH 26 27 ATOM 27 N LIG 1 -4.630 -0.332 -2.455 0.00 0.00 -0.295 NA ATOM 28 C LIG 1 -5.629 0.742 -2.448 0.00 0.00 +0.120 C ATOM 29 C LIG 1 -7.043 0.287 -2.137 0.00 0.00 -0.030 A ATOM 30 C LIG 1 -7.310 -1.009 -1.665 0.00 0.00 -0.042 A ATOM 31 C LIG 1 -8.626 -1.387 -1.366 0.00 0.00 +0.004 A ATOM 32 C LIG 1 -9.671 -0.476 -1.514 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -9.411 0.813 -1.972 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -6.188 -2.007 -1.550 0.00 0.00 +0.051 C ATOM 35 C LIG 1 -8.105 1.194 -2.281 0.00 0.00 +0.005 A ATOM 36 C LIG 1 -4.825 -1.320 -1.404 0.00 0.00 +0.089 C ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 22 23 ENDBRANCH 7 22 TORSDOF 6