REMARK Name = BDB021592 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.852 0.617 -1.076 0.00 0.00 +0.040 A ATOM 2 C LIG 1 2.928 -0.201 -1.727 0.00 0.00 +0.059 A ATOM 3 C LIG 1 1.639 -0.415 -1.202 0.00 0.00 +0.133 A ATOM 4 O LIG 1 0.917 -1.242 -2.011 0.00 0.00 -0.490 OA ATOM 5 C LIG 1 -0.480 -1.335 -1.792 0.00 0.00 +0.248 C ATOM 6 C LIG 1 -0.756 -2.000 -0.458 0.00 0.00 +0.149 C ATOM 7 N LIG 1 -0.866 -1.018 0.610 0.00 0.00 -0.292 N ATOM 8 C LIG 1 -0.017 0.073 0.753 0.00 0.00 +0.250 C ATOM 9 O LIG 1 -0.316 0.973 1.544 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 1.273 0.198 0.004 0.00 0.00 +0.078 A ATOM 11 C LIG 1 2.217 1.050 0.629 0.00 0.00 +0.017 A ATOM 12 C LIG 1 3.489 1.268 0.096 0.00 0.00 +0.014 A ENDROOT BRANCH 1 20 ATOM 13 C LIG 1 7.785 -2.130 -0.260 0.00 0.00 +0.039 C ATOM 14 C LIG 1 7.675 -0.860 0.582 0.00 0.00 +0.133 C ATOM 15 O LIG 1 8.855 -0.069 0.400 0.00 0.00 -0.371 OA ATOM 16 C LIG 1 8.747 1.044 -0.500 0.00 0.00 +0.133 C ATOM 17 C LIG 1 8.655 2.329 0.320 0.00 0.00 +0.039 C ATOM 18 C LIG 1 7.615 0.926 -1.531 0.00 0.00 +0.139 C ATOM 19 N LIG 1 6.321 0.614 -0.930 0.00 0.00 -0.293 N ATOM 20 C LIG 1 5.179 0.831 -1.693 0.00 0.00 +0.247 C ATOM 21 O LIG 1 5.212 1.194 -2.866 0.00 0.00 -0.270 OA ATOM 22 C LIG 1 6.356 -0.103 0.347 0.00 0.00 +0.139 C ENDBRANCH 1 20 BRANCH 7 23 ATOM 23 C LIG 1 -2.004 -1.156 1.537 0.00 0.00 +0.140 C BRANCH 23 24 ATOM 24 C LIG 1 -3.238 -0.342 1.082 0.00 0.00 +0.146 C BRANCH 24 25 ATOM 25 O LIG 1 -3.047 1.052 1.356 0.00 0.00 -0.389 OA ATOM 26 H LIG 1 -2.082 1.223 1.422 0.00 0.00 +0.210 HD ENDBRANCH 24 25 BRANCH 24 27 ATOM 27 C LIG 1 -4.501 -0.849 1.826 0.00 0.00 +0.117 C BRANCH 27 28 ATOM 28 N LIG 1 -5.829 -0.378 1.391 0.00 0.00 -0.295 NA ATOM 29 C LIG 1 -6.184 -0.825 0.036 0.00 0.00 +0.120 C ATOM 30 C LIG 1 -7.544 -0.334 -0.417 0.00 0.00 -0.030 A ATOM 31 C LIG 1 -8.142 0.787 0.187 0.00 0.00 -0.042 A ATOM 32 C LIG 1 -9.385 1.244 -0.269 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -10.021 0.608 -1.335 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -9.424 -0.491 -1.948 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -7.473 1.453 1.365 0.00 0.00 +0.051 C ATOM 36 C LIG 1 -8.190 -0.959 -1.494 0.00 0.00 +0.005 A ATOM 37 C LIG 1 -5.989 1.078 1.494 0.00 0.00 +0.089 C ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 7 23 TORSDOF 6