REMARK Name = BDB054976 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.115 -0.819 -1.591 0.00 0.00 +0.176 C ATOM 2 C LIG 1 -0.592 -0.521 -1.593 0.00 0.00 +0.238 C ATOM 3 O LIG 1 0.171 -1.473 -1.834 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -0.048 0.722 -1.387 0.00 0.00 -0.285 N ATOM 5 C LIG 1 -0.638 1.952 -0.854 0.00 0.00 +0.078 C ATOM 6 C LIG 1 0.473 3.017 -1.001 0.00 0.00 +0.025 C ATOM 7 C LIG 1 1.471 2.405 -1.975 0.00 0.00 +0.034 C ATOM 8 C LIG 1 -1.069 1.872 0.620 0.00 0.00 +0.041 C ATOM 9 C LIG 1 -1.958 0.692 0.995 0.00 0.00 +0.109 C ATOM 10 N LIG 1 -3.202 0.660 0.233 0.00 0.00 -0.299 N ATOM 11 C LIG 1 -4.333 1.403 0.604 0.00 0.00 +0.216 C ATOM 12 O LIG 1 -5.207 1.690 -0.214 0.00 0.00 -0.276 OA ATOM 13 C LIG 1 1.373 0.915 -1.675 0.00 0.00 +0.162 C ATOM 14 C LIG 1 -3.158 0.223 -1.171 0.00 0.00 +0.139 C ENDROOT BRANCH 1 16 ATOM 15 C LIG 1 -3.301 -2.970 -1.208 0.00 0.00 +0.230 C ATOM 16 N LIG 1 -2.276 -2.104 -0.889 0.00 0.00 -0.301 N ATOM 17 H LIG 1 -1.421 -2.518 -0.535 0.00 0.00 +0.150 HD ATOM 18 O LIG 1 -4.191 -2.684 -2.007 0.00 0.00 -0.274 OA BRANCH 15 19 ATOM 19 C LIG 1 -3.195 -4.355 -0.523 0.00 0.00 +0.137 C ATOM 20 C LIG 1 -2.285 -5.236 -1.380 0.00 0.00 +0.034 C BRANCH 19 22 ATOM 21 C LIG 1 -4.604 -6.233 0.202 0.00 0.00 +0.101 C ATOM 22 N LIG 1 -4.557 -4.885 -0.329 0.00 0.00 -0.309 NA ATOM 23 H LIG 1 -5.061 -4.823 -1.218 0.00 0.00 +0.122 HD ENDBRANCH 19 22 ENDBRANCH 15 19 ENDBRANCH 1 16 BRANCH 13 24 ATOM 24 C LIG 1 2.270 0.510 -0.482 0.00 0.00 +0.234 C ATOM 25 N LIG 1 3.612 0.461 -0.791 0.00 0.00 -0.303 N ATOM 26 H LIG 1 3.912 0.522 -1.754 0.00 0.00 +0.150 HD ATOM 27 O LIG 1 1.834 0.293 0.646 0.00 0.00 -0.274 OA BRANCH 25 28 ATOM 28 C LIG 1 4.617 0.099 0.194 0.00 0.00 +0.134 C BRANCH 28 29 ATOM 29 C LIG 1 5.208 1.318 0.901 0.00 0.00 -0.023 A ATOM 30 C LIG 1 5.784 1.157 2.174 0.00 0.00 +0.006 A ATOM 31 C LIG 1 6.350 2.241 2.847 0.00 0.00 +0.000 A ATOM 32 C LIG 1 6.355 3.503 2.257 0.00 0.00 +0.000 A ATOM 33 C LIG 1 5.796 3.681 0.994 0.00 0.00 +0.000 A ATOM 34 C LIG 1 5.229 2.598 0.319 0.00 0.00 +0.006 A ENDBRANCH 28 29 BRANCH 28 35 ATOM 35 C LIG 1 5.649 -0.805 -0.472 0.00 0.00 -0.023 A ATOM 36 C LIG 1 5.422 -2.192 -0.500 0.00 0.00 +0.006 A ATOM 37 C LIG 1 6.319 -3.052 -1.136 0.00 0.00 +0.000 A ATOM 38 C LIG 1 7.451 -2.538 -1.763 0.00 0.00 +0.000 A ATOM 39 C LIG 1 7.685 -1.165 -1.759 0.00 0.00 +0.000 A ATOM 40 C LIG 1 6.788 -0.302 -1.123 0.00 0.00 +0.006 A ENDBRANCH 28 35 ENDBRANCH 25 28 ENDBRANCH 13 24 BRANCH 11 41 ATOM 41 C LIG 1 -4.422 1.835 2.066 0.00 0.00 +0.099 C BRANCH 41 42 ATOM 42 C LIG 1 -5.713 2.549 2.506 0.00 0.00 -0.008 C ATOM 43 C LIG 1 -5.905 3.904 1.827 0.00 0.00 +0.008 C ATOM 44 C LIG 1 -6.957 1.671 2.359 0.00 0.00 +0.008 C ENDBRANCH 41 42 ENDBRANCH 11 41 TORSDOF 9