REMARK Name = BDB021753 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.176 2.320 0.968 0.00 0.00 -0.278 N ATOM 2 C LIG 1 1.576 2.268 0.883 0.00 0.00 +0.307 C ATOM 3 N LIG 1 2.098 1.040 0.539 0.00 0.00 -0.269 N ATOM 4 H LIG 1 1.490 0.246 0.635 0.00 0.00 +0.156 HD ATOM 5 O LIG 1 2.264 3.262 1.106 0.00 0.00 -0.252 OA ENDROOT BRANCH 1 9 ATOM 6 N LIG 1 -2.632 -0.887 0.647 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 -2.260 -0.428 1.988 0.00 0.00 +0.086 C ATOM 8 C LIG 1 -0.915 0.311 1.951 0.00 0.00 +0.038 C ATOM 9 C LIG 1 -0.737 1.181 0.695 0.00 0.00 +0.080 C ATOM 10 C LIG 1 -2.108 1.546 0.127 0.00 0.00 +0.038 C ATOM 11 C LIG 1 -2.883 0.272 -0.241 0.00 0.00 +0.086 C BRANCH 6 12 ATOM 12 C LIG 1 -3.762 -1.863 0.619 0.00 0.00 +0.054 C ATOM 13 C LIG 1 -3.485 -3.084 1.516 0.00 0.00 +0.024 C BRANCH 12 14 ATOM 14 C LIG 1 -4.047 -2.340 -0.836 0.00 0.00 +0.018 C BRANCH 14 16 ATOM 15 C LIG 1 -5.586 -3.549 -2.430 0.00 0.00 +0.004 C ATOM 16 C LIG 1 -5.232 -3.305 -0.969 0.00 0.00 -0.002 C ENDBRANCH 14 16 ENDBRANCH 12 14 ENDBRANCH 6 12 ENDBRANCH 1 9 BRANCH 3 17 ATOM 17 C LIG 1 3.444 0.722 0.250 0.00 0.00 +0.035 A ATOM 18 C LIG 1 3.758 -0.637 0.092 0.00 0.00 +0.031 A ATOM 19 C LIG 1 5.065 -1.064 -0.210 0.00 0.00 -0.016 A ATOM 20 C LIG 1 6.060 -0.088 -0.357 0.00 0.00 +0.008 A ATOM 21 C LIG 1 5.758 1.265 -0.209 0.00 0.00 +0.002 A ATOM 22 C LIG 1 4.455 1.668 0.090 0.00 0.00 +0.023 A BRANCH 19 23 ATOM 23 C LIG 1 5.376 -2.494 -0.368 0.00 0.00 -0.018 A ATOM 24 C LIG 1 5.972 -2.978 -1.544 0.00 0.00 +0.008 A ATOM 25 C LIG 1 6.265 -4.336 -1.697 0.00 0.00 +0.001 A ATOM 26 C LIG 1 5.968 -5.232 -0.673 0.00 0.00 +0.000 A ATOM 27 C LIG 1 5.379 -4.773 0.501 0.00 0.00 +0.001 A ATOM 28 C LIG 1 5.085 -3.415 0.652 0.00 0.00 +0.008 A ENDBRANCH 19 23 ENDBRANCH 3 17 BRANCH 1 29 ATOM 29 C LIG 1 -0.392 3.560 1.519 0.00 0.00 +0.144 C BRANCH 29 30 ATOM 30 C LIG 1 -0.947 4.510 0.478 0.00 0.00 -0.030 A ATOM 31 C LIG 1 -0.200 4.872 -0.652 0.00 0.00 +0.005 A ATOM 32 C LIG 1 -0.718 5.764 -1.593 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -1.983 6.317 -1.410 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -2.730 5.983 -0.282 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -2.213 5.090 0.659 0.00 0.00 +0.005 A ENDBRANCH 29 30 ENDBRANCH 1 29 TORSDOF 8