REMARK Name = BDB039523 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -5.543 0.858 -0.146 0.00 0.00 -0.281 N ATOM 2 C LIG 1 -5.674 -0.356 -0.815 0.00 0.00 +0.248 C ATOM 3 O LIG 1 -6.692 -0.921 -1.165 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -4.321 -0.868 -1.052 0.00 0.00 +0.045 A ATOM 5 C LIG 1 -3.924 -2.083 -1.599 0.00 0.00 +0.014 A ATOM 6 C LIG 1 -2.553 -2.331 -1.721 0.00 0.00 +0.008 A ATOM 7 C LIG 1 -1.648 -1.358 -1.286 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -0.152 -1.344 -1.351 0.00 0.00 +0.036 C ATOM 9 C LIG 1 0.517 -2.626 -0.850 0.00 0.00 +0.030 C ATOM 10 C LIG 1 2.047 -2.503 -0.848 0.00 0.00 +0.086 C ATOM 11 N LIG 1 2.564 -1.592 -1.886 0.00 0.00 -0.298 NA ATOM 12 C LIG 1 1.722 -1.609 -3.084 0.00 0.00 +0.086 C ATOM 13 C LIG 1 0.335 -1.022 -2.782 0.00 0.00 +0.030 C ATOM 14 C LIG 1 0.095 -0.152 -0.388 0.00 0.00 +0.240 C ATOM 15 O LIG 1 -1.083 0.694 -0.374 0.00 0.00 -0.490 OA ATOM 16 C LIG 1 -2.087 -0.155 -0.739 0.00 0.00 +0.130 A ATOM 17 C LIG 1 -3.423 0.104 -0.624 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -4.145 1.297 -0.119 0.00 0.00 +0.148 C ENDROOT BRANCH 1 25 ATOM 19 O LIG 1 -6.992 2.147 4.166 0.00 0.00 -0.275 OA ATOM 20 C LIG 1 -6.970 2.052 2.943 0.00 0.00 +0.219 C ATOM 21 N LIG 1 -6.436 3.051 2.168 0.00 0.00 -0.255 N ATOM 22 H LIG 1 -6.089 3.857 2.669 0.00 0.00 +0.158 HD ATOM 23 C LIG 1 -6.236 3.052 0.807 0.00 0.00 +0.240 C ATOM 24 O LIG 1 -5.623 3.975 0.273 0.00 0.00 -0.273 OA ATOM 25 C LIG 1 -6.663 1.787 0.047 0.00 0.00 +0.163 C ATOM 26 C LIG 1 -7.857 1.167 0.785 0.00 0.00 +0.041 C ATOM 27 C LIG 1 -7.473 0.828 2.218 0.00 0.00 +0.098 C ENDBRANCH 1 25 BRANCH 11 28 ATOM 28 C LIG 1 3.966 -1.876 -2.222 0.00 0.00 +0.123 C BRANCH 28 29 ATOM 29 C LIG 1 4.838 -1.451 -1.088 0.00 0.00 +0.016 A ATOM 30 C LIG 1 4.998 -0.178 -0.547 0.00 0.00 +0.152 A ATOM 31 N LIG 1 5.859 -0.305 0.528 0.00 0.00 -0.228 N ATOM 32 N LIG 1 6.385 -1.565 0.566 0.00 0.00 -0.174 NA ATOM 33 C LIG 1 5.730 -2.251 -0.362 0.00 0.00 +0.140 A BRANCH 31 34 ATOM 34 C LIG 1 6.256 0.612 1.556 0.00 0.00 +0.066 A ATOM 35 C LIG 1 5.527 1.764 1.875 0.00 0.00 +0.029 A ATOM 36 C LIG 1 5.970 2.624 2.891 0.00 0.00 +0.022 A ATOM 37 C LIG 1 7.130 2.333 3.603 0.00 0.00 +0.041 A ATOM 38 CL LIG 1 7.664 3.396 4.846 0.00 0.00 -0.084 Cl ATOM 39 C LIG 1 7.852 1.180 3.318 0.00 0.00 +0.022 A ATOM 40 C LIG 1 7.413 0.320 2.305 0.00 0.00 +0.029 A ENDBRANCH 31 34 BRANCH 30 41 ATOM 41 C LIG 1 4.431 1.095 -1.018 0.00 0.00 +0.435 C ATOM 42 F LIG 1 4.073 1.049 -2.329 0.00 0.00 -0.164 F ATOM 43 F LIG 1 3.318 1.447 -0.325 0.00 0.00 -0.164 F ATOM 44 F LIG 1 5.310 2.125 -0.919 0.00 0.00 -0.164 F ENDBRANCH 30 41 ENDBRANCH 28 29 ENDBRANCH 11 28 TORSDOF 5