REMARK Name = BDB022971 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.438 0.951 3.053 0.00 0.00 +0.028 C ATOM 2 C LIG 1 0.332 -0.502 2.574 0.00 0.00 +0.078 C ATOM 3 N LIG 1 -0.280 -0.580 1.236 0.00 0.00 -0.292 N ATOM 4 C LIG 1 -1.675 -0.590 1.168 0.00 0.00 +0.220 C ATOM 5 O LIG 1 -2.362 -0.714 2.185 0.00 0.00 -0.275 OA ATOM 6 C LIG 1 0.559 -0.184 0.096 0.00 0.00 +0.163 C ATOM 7 C LIG 1 2.046 -0.376 0.276 0.00 0.00 +0.067 A ATOM 8 C LIG 1 2.565 -0.846 1.465 0.00 0.00 -0.005 A ATOM 9 C LIG 1 3.932 -0.992 1.493 0.00 0.00 +0.120 A ATOM 10 N LIG 1 4.736 -0.681 0.461 0.00 0.00 -0.223 NA ATOM 11 C LIG 1 4.153 -0.225 -0.652 0.00 0.00 +0.216 A ATOM 12 N LIG 1 2.830 -0.054 -0.778 0.00 0.00 -0.218 NA ATOM 13 C LIG 1 1.685 -1.230 2.609 0.00 0.00 +0.060 C ENDROOT BRANCH 4 14 ATOM 14 C LIG 1 -2.332 -0.542 -0.219 0.00 0.00 +0.085 C ATOM 15 C LIG 1 -3.768 0.033 -0.130 0.00 0.00 +0.045 C ATOM 16 C LIG 1 -4.658 -0.515 -1.270 0.00 0.00 +0.093 C ATOM 17 N LIG 1 -4.729 -1.985 -1.335 0.00 0.00 -0.294 NA ATOM 18 C LIG 1 -3.652 -2.671 -0.615 0.00 0.00 +0.085 C ATOM 19 C LIG 1 -2.316 -1.960 -0.817 0.00 0.00 +0.029 C BRANCH 15 20 ATOM 20 C LIG 1 -3.727 1.558 -0.083 0.00 0.00 -0.042 A ATOM 21 C LIG 1 -3.904 2.212 1.146 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -3.848 3.604 1.231 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -3.608 4.362 0.088 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -3.419 3.728 -1.138 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -3.475 2.335 -1.224 0.00 0.00 +0.004 A ENDBRANCH 15 20 BRANCH 17 26 ATOM 26 C LIG 1 -6.026 -2.626 -1.025 0.00 0.00 +0.108 C ATOM 27 C LIG 1 -6.795 -2.024 0.153 0.00 0.00 +0.181 C ATOM 28 O LIG 1 -7.796 -1.454 -0.730 0.00 0.00 -0.377 OA ATOM 29 C LIG 1 -7.170 -2.075 -1.883 0.00 0.00 +0.181 C ENDBRANCH 17 26 ENDBRANCH 4 14 BRANCH 11 30 ATOM 30 N LIG 1 4.893 0.116 -1.762 0.00 0.00 -0.310 N ATOM 31 H LIG 1 4.296 0.689 -2.348 0.00 0.00 +0.149 HD BRANCH 30 32 ATOM 32 C LIG 1 6.280 0.557 -1.660 0.00 0.00 +0.077 C ATOM 33 C LIG 1 6.474 1.762 -0.732 0.00 0.00 +0.050 C ATOM 34 C LIG 1 7.876 1.771 -0.134 0.00 0.00 +0.161 C ATOM 35 O LIG 1 8.816 1.316 -1.102 0.00 0.00 -0.380 OA ATOM 36 C LIG 1 8.687 -0.080 -1.383 0.00 0.00 +0.161 C ATOM 37 C LIG 1 7.245 -0.582 -1.338 0.00 0.00 +0.050 C ENDBRANCH 30 32 ENDBRANCH 11 30 TORSDOF 5