REMARK Name = BDB021621 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.467 0.040 -2.859 0.00 0.00 +0.053 C ATOM 2 C LIG 1 -0.942 -1.137 -2.044 0.00 0.00 +0.188 C ATOM 3 O LIG 1 0.475 -1.207 -2.116 0.00 0.00 -0.487 OA ATOM 4 C LIG 1 1.278 -0.489 -1.284 0.00 0.00 +0.137 A ATOM 5 C LIG 1 0.964 0.390 -0.245 0.00 0.00 +0.079 A ATOM 6 C LIG 1 2.040 1.002 0.444 0.00 0.00 +0.020 A ATOM 7 C LIG 1 3.379 0.756 0.123 0.00 0.00 +0.046 A ATOM 8 C LIG 1 3.684 -0.113 -0.909 0.00 0.00 +0.124 A ATOM 9 C LIG 1 -0.385 0.797 0.264 0.00 0.00 +0.250 C ATOM 10 O LIG 1 -0.455 1.859 0.887 0.00 0.00 -0.270 OA ATOM 11 N LIG 1 -1.501 -0.013 0.096 0.00 0.00 -0.291 N ATOM 12 C LIG 1 2.634 -0.728 -1.593 0.00 0.00 +0.092 A ATOM 13 C LIG 1 -1.470 -1.273 -0.620 0.00 0.00 +0.152 C ENDROOT BRANCH 8 14 ATOM 14 O LIG 1 4.931 -0.466 -1.336 0.00 0.00 -0.489 OA BRANCH 14 15 ATOM 15 C LIG 1 6.064 0.278 -0.864 0.00 0.00 +0.176 C ATOM 16 C LIG 1 6.588 -0.311 0.454 0.00 0.00 +0.060 C ATOM 17 C LIG 1 7.697 -1.335 0.215 0.00 0.00 +0.088 C ATOM 18 N LIG 1 8.835 -0.800 -0.535 0.00 0.00 -0.300 NA ATOM 19 C LIG 1 8.526 0.344 -1.396 0.00 0.00 +0.088 C ATOM 20 C LIG 1 7.122 0.224 -1.975 0.00 0.00 +0.060 C BRANCH 18 21 ATOM 21 C LIG 1 10.064 -0.630 0.243 0.00 0.00 +0.112 C BRANCH 21 22 ATOM 22 C LIG 1 10.014 0.356 1.422 0.00 0.00 +0.171 C BRANCH 22 23 ATOM 23 O LIG 1 11.277 0.410 2.082 0.00 0.00 -0.394 OA ATOM 24 H LIG 1 11.469 -0.482 2.418 0.00 0.00 +0.209 HD ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 14 15 ENDBRANCH 8 14 BRANCH 11 25 ATOM 25 C LIG 1 -2.759 0.357 0.773 0.00 0.00 +0.140 C BRANCH 25 26 ATOM 26 C LIG 1 -3.884 0.791 -0.191 0.00 0.00 +0.146 C BRANCH 26 27 ATOM 27 O LIG 1 -3.484 1.961 -0.915 0.00 0.00 -0.389 OA ATOM 28 H LIG 1 -4.204 2.200 -1.522 0.00 0.00 +0.210 HD ENDBRANCH 26 27 BRANCH 26 29 ATOM 29 C LIG 1 -5.190 1.099 0.580 0.00 0.00 +0.117 C BRANCH 29 30 ATOM 30 N LIG 1 -5.783 -0.050 1.286 0.00 0.00 -0.295 NA ATOM 31 C LIG 1 -6.858 0.381 2.204 0.00 0.00 +0.120 C ATOM 32 C LIG 1 -8.256 0.248 1.649 0.00 0.00 -0.030 A ATOM 33 C LIG 1 -8.573 -0.931 0.954 0.00 0.00 -0.042 A ATOM 34 C LIG 1 -9.874 -1.153 0.500 0.00 0.00 +0.004 A ATOM 35 C LIG 1 -10.856 -0.188 0.724 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -10.543 0.988 1.408 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -7.452 -1.912 0.742 0.00 0.00 +0.051 C ATOM 38 C LIG 1 -9.247 1.205 1.878 0.00 0.00 +0.005 A ATOM 39 C LIG 1 -6.188 -1.126 0.354 0.00 0.00 +0.089 C ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 25 26 ENDBRANCH 11 25 TORSDOF 10