REMARK Name = BDB041197 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.073 -0.679 0.626 0.00 0.00 -0.322 N ATOM 2 H LIG 1 0.466 -1.500 0.893 0.00 0.00 +0.148 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 -1.915 -1.792 1.718 0.00 0.00 +0.178 A ATOM 4 C LIG 1 -1.445 -1.000 0.668 0.00 0.00 +0.165 A ATOM 5 N LIG 1 -2.272 -0.470 -0.254 0.00 0.00 -0.209 NA ATOM 6 C LIG 1 -3.588 -0.729 -0.137 0.00 0.00 +0.164 A ATOM 7 N LIG 1 -4.130 -1.500 0.821 0.00 0.00 -0.232 NA ATOM 8 C LIG 1 -3.276 -2.010 1.730 0.00 0.00 +0.162 A BRANCH 6 9 ATOM 9 C LIG 1 -4.472 -0.185 -1.173 0.00 0.00 +0.041 A ATOM 10 C LIG 1 -5.697 0.459 -0.915 0.00 0.00 +0.054 A ATOM 11 N LIG 1 -6.513 0.910 -1.916 0.00 0.00 -0.259 NA ATOM 12 C LIG 1 -6.108 0.757 -3.193 0.00 0.00 +0.111 A ATOM 13 C LIG 1 -4.915 0.168 -3.547 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -4.096 -0.304 -2.526 0.00 0.00 +0.015 A BRANCH 10 15 ATOM 15 C LIG 1 -6.215 0.716 0.493 0.00 0.00 +0.032 C ATOM 16 C LIG 1 -7.315 -0.286 0.845 0.00 0.00 +0.014 C ATOM 17 C LIG 1 -6.733 2.152 0.649 0.00 0.00 +0.014 C ENDBRANCH 10 15 ENDBRANCH 6 9 BRANCH 3 19 ATOM 18 C LIG 1 -1.513 -2.981 3.735 0.00 0.00 +0.277 C ATOM 19 O LIG 1 -0.999 -2.296 2.598 0.00 0.00 -0.490 OA ENDBRANCH 3 19 ENDBRANCH 1 4 BRANCH 1 20 ATOM 20 C LIG 1 0.382 -0.086 -0.620 0.00 0.00 +0.138 C BRANCH 20 21 ATOM 21 C LIG 1 1.882 0.096 -0.557 0.00 0.00 -0.030 A ATOM 22 C LIG 1 2.736 -0.693 -1.332 0.00 0.00 +0.007 A ATOM 23 C LIG 1 4.122 -0.518 -1.257 0.00 0.00 +0.028 A ATOM 24 C LIG 1 4.690 0.440 -0.397 0.00 0.00 +0.066 A ATOM 25 C LIG 1 3.832 1.233 0.370 0.00 0.00 +0.028 A ATOM 26 C LIG 1 2.443 1.057 0.293 0.00 0.00 +0.007 A BRANCH 24 27 ATOM 27 N LIG 1 6.117 0.572 -0.363 0.00 0.00 -0.236 N ATOM 28 C LIG 1 6.958 1.275 0.498 0.00 0.00 +0.042 A ATOM 29 C LIG 1 6.564 2.003 1.730 0.00 0.00 +0.066 C ATOM 30 C LIG 1 8.237 1.124 0.001 0.00 0.00 +0.057 A ATOM 31 C LIG 1 8.127 0.274 -1.117 0.00 0.00 +0.166 A ATOM 32 N LIG 1 6.849 -0.085 -1.310 0.00 0.00 -0.162 NA BRANCH 31 33 ATOM 33 C LIG 1 9.250 -0.214 -1.992 0.00 0.00 +0.436 C ATOM 34 F LIG 1 9.371 -1.568 -1.980 0.00 0.00 -0.164 F ATOM 35 F LIG 1 10.455 0.280 -1.588 0.00 0.00 -0.164 F ATOM 36 F LIG 1 9.101 0.162 -3.290 0.00 0.00 -0.164 F ENDBRANCH 31 33 ENDBRANCH 24 27 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 8