REMARK Name = BDB042120 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.155 0.877 2.122 0.00 0.00 +0.120 C ENDROOT BRANCH 1 7 ATOM 2 N LIG 1 4.667 0.137 -0.642 0.00 0.00 -0.282 N ATOM 3 C LIG 1 5.190 1.415 -0.526 0.00 0.00 +0.248 C ATOM 4 O LIG 1 6.207 1.854 -1.028 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 4.273 2.173 0.332 0.00 0.00 +0.042 A ATOM 6 C LIG 1 3.265 1.311 0.768 0.00 0.00 -0.014 A ATOM 7 C LIG 1 2.254 1.776 1.603 0.00 0.00 -0.028 A ATOM 8 C LIG 1 2.304 3.134 1.977 0.00 0.00 +0.005 A ATOM 9 C LIG 1 3.329 3.988 1.527 0.00 0.00 +0.001 A ATOM 10 C LIG 1 4.335 3.506 0.692 0.00 0.00 +0.013 A ATOM 11 C LIG 1 3.503 -0.056 0.212 0.00 0.00 +0.145 C BRANCH 2 18 ATOM 12 O LIG 1 6.462 -4.907 -1.784 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 6.230 -3.707 -1.683 0.00 0.00 +0.219 C ATOM 14 N LIG 1 6.694 -2.983 -0.615 0.00 0.00 -0.255 N ATOM 15 H LIG 1 7.152 -3.536 0.097 0.00 0.00 +0.158 HD ATOM 16 C LIG 1 6.156 -1.800 -0.160 0.00 0.00 +0.240 C ATOM 17 O LIG 1 6.261 -1.487 1.023 0.00 0.00 -0.273 OA ATOM 18 C LIG 1 5.429 -0.960 -1.225 0.00 0.00 +0.163 C ATOM 19 C LIG 1 4.563 -1.884 -2.076 0.00 0.00 +0.041 C ATOM 20 C LIG 1 5.441 -2.945 -2.723 0.00 0.00 +0.098 C ENDBRANCH 2 18 ENDBRANCH 1 7 BRANCH 1 21 ATOM 21 N LIG 1 -0.190 1.356 1.776 0.00 0.00 -0.296 NA ATOM 22 C LIG 1 -0.500 1.242 0.337 0.00 0.00 +0.100 C ATOM 23 C LIG 1 -1.390 0.033 -0.033 0.00 0.00 +0.100 C ATOM 24 N LIG 1 -2.692 -0.034 0.678 0.00 0.00 -0.289 NA ATOM 25 C LIG 1 -2.609 0.714 1.959 0.00 0.00 +0.100 C ATOM 26 C LIG 1 -1.204 0.661 2.594 0.00 0.00 +0.100 C BRANCH 24 27 ATOM 27 C LIG 1 -3.827 0.450 -0.165 0.00 0.00 +0.119 C BRANCH 27 28 ATOM 28 C LIG 1 -5.160 0.493 0.577 0.00 0.00 -0.008 A ATOM 29 C LIG 1 -5.937 1.650 0.559 0.00 0.00 +0.116 A ATOM 30 N LIG 1 -7.133 1.780 1.177 0.00 0.00 -0.263 NA ATOM 31 C LIG 1 -7.593 0.697 1.839 0.00 0.00 +0.111 A ATOM 32 C LIG 1 -6.910 -0.505 1.916 0.00 0.00 +0.020 A ATOM 33 C LIG 1 -5.679 -0.605 1.274 0.00 0.00 +0.008 A ENDBRANCH 27 28 BRANCH 27 34 ATOM 34 C LIG 1 -4.002 -0.348 -1.466 0.00 0.00 -0.026 A ATOM 35 C LIG 1 -4.338 0.322 -2.655 0.00 0.00 +0.005 A ATOM 36 C LIG 1 -4.521 -0.386 -3.845 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -4.376 -1.771 -3.863 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -4.051 -2.453 -2.692 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -3.869 -1.747 -1.501 0.00 0.00 +0.005 A ENDBRANCH 27 34 ENDBRANCH 24 27 ENDBRANCH 1 21 TORSDOF 6