REMARK Name = BDB041072 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.063 -0.713 0.555 0.00 0.00 -0.322 N ATOM 2 H LIG 1 0.558 -1.527 0.909 0.00 0.00 +0.148 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 -1.868 -1.659 1.650 0.00 0.00 +0.178 A ATOM 4 C LIG 1 -1.322 -0.977 0.560 0.00 0.00 +0.165 A ATOM 5 N LIG 1 -2.086 -0.500 -0.441 0.00 0.00 -0.209 NA ATOM 6 C LIG 1 -3.415 -0.703 -0.361 0.00 0.00 +0.162 A ATOM 7 N LIG 1 -4.031 -1.368 0.632 0.00 0.00 -0.232 NA ATOM 8 C LIG 1 -3.236 -1.827 1.619 0.00 0.00 +0.162 A BRANCH 6 9 ATOM 9 C LIG 1 -4.238 -0.217 -1.482 0.00 0.00 +0.023 A ATOM 10 C LIG 1 -5.405 0.577 -1.321 0.00 0.00 -0.034 A ATOM 11 C LIG 1 -6.152 0.931 -2.466 0.00 0.00 +0.004 A ATOM 12 C LIG 1 -5.748 0.551 -3.746 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -4.590 -0.194 -3.912 0.00 0.00 +0.001 A ATOM 14 C LIG 1 -3.848 -0.572 -2.793 0.00 0.00 +0.012 A BRANCH 10 15 ATOM 15 C LIG 1 -5.874 1.064 0.050 0.00 0.00 +0.014 C ATOM 16 C LIG 1 -7.103 0.278 0.514 0.00 0.00 +0.012 C ATOM 17 C LIG 1 -6.156 2.572 0.079 0.00 0.00 +0.012 C ENDBRANCH 10 15 ENDBRANCH 6 9 BRANCH 3 19 ATOM 18 C LIG 1 -1.602 -2.656 3.789 0.00 0.00 +0.277 C ATOM 19 O LIG 1 -1.012 -2.120 2.611 0.00 0.00 -0.490 OA ENDBRANCH 3 19 ENDBRANCH 1 4 BRANCH 1 20 ATOM 20 C LIG 1 0.592 -0.230 -0.710 0.00 0.00 +0.138 C BRANCH 20 21 ATOM 21 C LIG 1 2.097 -0.122 -0.604 0.00 0.00 -0.030 A ATOM 22 C LIG 1 2.932 -0.983 -1.327 0.00 0.00 +0.006 A ATOM 23 C LIG 1 4.322 -0.877 -1.218 0.00 0.00 +0.010 A ATOM 24 C LIG 1 4.906 0.083 -0.377 0.00 0.00 +0.004 A ATOM 25 C LIG 1 4.072 0.946 0.341 0.00 0.00 +0.010 A ATOM 26 C LIG 1 2.681 0.840 0.231 0.00 0.00 +0.006 A BRANCH 24 27 ATOM 27 C LIG 1 6.399 0.159 -0.311 0.00 0.00 +0.114 A ATOM 28 C LIG 1 7.082 0.723 0.844 0.00 0.00 +0.164 A ATOM 29 N LIG 1 8.456 0.764 0.833 0.00 0.00 -0.303 N ATOM 30 C LIG 1 8.857 1.325 2.013 0.00 0.00 +0.112 A ATOM 31 C LIG 1 7.692 1.585 2.700 0.00 0.00 +0.131 A ATOM 32 C LIG 1 9.169 0.281 -0.243 0.00 0.00 +0.112 A ATOM 33 C LIG 1 8.479 -0.235 -1.273 0.00 0.00 +0.129 A ATOM 34 N LIG 1 6.593 1.203 1.970 0.00 0.00 -0.234 NA ATOM 35 N LIG 1 7.100 -0.308 -1.322 0.00 0.00 -0.250 NA ENDBRANCH 24 27 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 7