REMARK Name = BDB021736 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.265 -1.167 -0.628 0.00 0.00 -0.278 N ATOM 2 C LIG 1 0.114 -0.386 -0.457 0.00 0.00 +0.307 C ATOM 3 N LIG 1 -1.062 -1.105 -0.493 0.00 0.00 -0.269 N ATOM 4 H LIG 1 -0.975 -2.083 -0.257 0.00 0.00 +0.156 HD ATOM 5 O LIG 1 0.179 0.826 -0.264 0.00 0.00 -0.252 OA ENDROOT BRANCH 1 9 ATOM 6 N LIG 1 4.781 1.151 -0.008 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 3.649 1.343 0.899 0.00 0.00 +0.086 C ATOM 8 C LIG 1 2.815 0.061 0.944 0.00 0.00 +0.038 C ATOM 9 C LIG 1 2.599 -0.550 -0.456 0.00 0.00 +0.080 C ATOM 10 C LIG 1 2.935 0.444 -1.572 0.00 0.00 +0.038 C ATOM 11 C LIG 1 4.353 1.003 -1.407 0.00 0.00 +0.086 C BRANCH 6 12 ATOM 12 C LIG 1 5.893 2.114 0.143 0.00 0.00 +0.054 C ATOM 13 C LIG 1 5.438 3.578 0.181 0.00 0.00 +0.024 C BRANCH 12 14 ATOM 14 C LIG 1 6.740 1.713 1.376 0.00 0.00 +0.018 C BRANCH 14 16 ATOM 15 C LIG 1 7.955 3.671 2.482 0.00 0.00 +0.004 C ATOM 16 C LIG 1 8.056 2.487 1.530 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 -2.376 -0.593 -0.498 0.00 0.00 +0.035 A ATOM 18 C LIG 1 -3.419 -1.492 -0.255 0.00 0.00 +0.023 A ATOM 19 C LIG 1 -4.750 -1.059 -0.250 0.00 0.00 +0.006 A ATOM 20 C LIG 1 -5.065 0.283 -0.495 0.00 0.00 -0.044 A ATOM 21 C LIG 1 -4.016 1.174 -0.759 0.00 0.00 +0.006 A ATOM 22 C LIG 1 -2.686 0.740 -0.762 0.00 0.00 +0.023 A BRANCH 20 23 ATOM 23 C LIG 1 -6.498 0.784 -0.490 0.00 0.00 +0.019 C ATOM 24 C LIG 1 -7.237 0.463 0.818 0.00 0.00 +0.008 C ATOM 25 C LIG 1 -8.611 1.139 0.868 0.00 0.00 +0.001 C ATOM 26 C LIG 1 -9.252 1.326 -0.509 0.00 0.00 +0.000 C ATOM 27 C LIG 1 -8.803 0.256 -1.494 0.00 0.00 +0.001 C ATOM 28 C LIG 1 -7.286 0.271 -1.713 0.00 0.00 +0.008 C ENDBRANCH 20 23 ENDBRANCH 3 17 BRANCH 1 29 ATOM 29 C LIG 1 1.233 -2.480 -1.280 0.00 0.00 +0.144 C BRANCH 29 30 ATOM 30 C LIG 1 1.053 -3.653 -0.339 0.00 0.00 -0.030 A ATOM 31 C LIG 1 1.206 -3.549 1.052 0.00 0.00 +0.005 A ATOM 32 C LIG 1 1.042 -4.666 1.874 0.00 0.00 +0.000 A ATOM 33 C LIG 1 0.727 -5.904 1.317 0.00 0.00 +0.000 A ATOM 34 C LIG 1 0.582 -6.028 -0.063 0.00 0.00 +0.000 A ATOM 35 C LIG 1 0.745 -4.911 -0.885 0.00 0.00 +0.005 A ENDBRANCH 29 30 ENDBRANCH 1 29 TORSDOF 8