REMARK Name = BDB039193 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.616 0.484 -0.821 0.00 0.00 +0.403 C ATOM 2 N LIG 1 5.596 -0.293 -0.304 0.00 0.00 -0.263 N ATOM 3 C LIG 1 4.265 0.303 -0.246 0.00 0.00 +0.148 C ATOM 4 C LIG 1 3.152 -0.670 0.053 0.00 0.00 +0.001 A ATOM 5 C LIG 1 3.405 -2.034 0.323 0.00 0.00 -0.039 A ATOM 6 C LIG 1 2.350 -2.918 0.581 0.00 0.00 +0.006 A ATOM 7 C LIG 1 1.022 -2.483 0.608 0.00 0.00 +0.028 A ATOM 8 C LIG 1 0.777 -1.126 0.358 0.00 0.00 +0.069 A ATOM 9 N LIG 1 -0.373 -0.352 0.300 0.00 0.00 -0.322 N ATOM 10 C LIG 1 0.012 0.955 0.031 0.00 0.00 +0.114 A ATOM 11 N LIG 1 1.323 1.027 -0.099 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 4.820 -2.553 0.276 0.00 0.00 +0.054 C ATOM 13 C LIG 1 1.810 -0.235 0.092 0.00 0.00 +0.094 A ATOM 14 C LIG 1 5.836 -1.448 0.551 0.00 0.00 +0.116 C ATOM 15 O LIG 1 6.447 1.570 -1.363 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -0.870 2.174 -0.108 0.00 0.00 +0.055 C ATOM 17 C LIG 1 -1.627 2.533 1.182 0.00 0.00 +0.012 C ATOM 18 C LIG 1 -3.076 2.965 0.936 0.00 0.00 +0.015 C ATOM 19 C LIG 1 -3.222 3.935 -0.241 0.00 0.00 +0.098 C ATOM 20 C LIG 1 -2.533 3.442 -1.527 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -1.764 2.131 -1.350 0.00 0.00 +0.012 C BRANCH 19 22 ATOM 22 C LIG 1 -2.723 5.313 0.176 0.00 0.00 +0.308 C ATOM 23 O LIG 1 -1.590 5.731 -0.002 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 -3.664 6.047 0.815 0.00 0.00 -0.480 OA ATOM 25 H LIG 1 -4.525 5.601 0.914 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 19 22 ENDBRANCH 10 16 BRANCH 1 27 ATOM 26 C LIG 1 8.920 0.683 -1.193 0.00 0.00 +0.282 C ATOM 27 O LIG 1 7.842 -0.089 -0.665 0.00 0.00 -0.454 OA ENDBRANCH 1 27 BRANCH 9 28 ATOM 28 C LIG 1 -1.740 -0.838 0.534 0.00 0.00 +0.119 C ATOM 29 C LIG 1 -1.898 -1.357 1.970 0.00 0.00 +0.034 C BRANCH 28 30 ATOM 30 C LIG 1 -2.196 -1.848 -0.554 0.00 0.00 +0.167 C BRANCH 30 31 ATOM 31 C LIG 1 -3.593 -2.394 -0.325 0.00 0.00 -0.017 A ATOM 32 C LIG 1 -3.775 -3.729 0.065 0.00 0.00 +0.006 A ATOM 33 C LIG 1 -5.057 -4.233 0.290 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -6.170 -3.410 0.129 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -6.004 -2.083 -0.260 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -4.724 -1.576 -0.486 0.00 0.00 +0.006 A ENDBRANCH 30 31 BRANCH 30 37 ATOM 37 O LIG 1 -2.191 -1.216 -1.840 0.00 0.00 -0.385 OA ATOM 38 H LIG 1 -2.610 -1.834 -2.465 0.00 0.00 +0.210 HD ENDBRANCH 30 37 ENDBRANCH 28 30 ENDBRANCH 9 28 TORSDOF 8