REMARK Name = BDB043314 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.740 0.195 -1.611 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.549 0.887 -1.035 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.690 0.883 -2.043 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.309 0.564 -0.541 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.035 0.569 0.659 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.726 1.135 -0.192 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -3.205 2.584 -0.446 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -3.658 3.332 0.830 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -4.874 2.669 1.502 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -5.593 3.635 2.435 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -6.162 4.833 1.675 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -5.389 5.162 0.397 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -3.908 4.829 0.531 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.827 0.080 -0.514 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -4.105 0.078 -1.922 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -3.312 -0.287 -2.366 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -3.457 -1.345 -0.028 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -3.334 -1.364 1.394 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -4.223 -1.273 1.778 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -4.497 -2.393 -0.466 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 -5.362 -4.751 -0.373 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -4.213 -3.825 0.034 0.00 0.00 -0.015 C ATOM 23 C LIG 1 -2.891 -4.376 -0.504 0.00 0.00 +0.007 C ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 2.006 -0.018 -0.911 0.00 0.00 -0.303 N ATOM 25 H LIG 1 1.987 0.059 0.104 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 3.199 -0.062 -1.576 0.00 0.00 +0.218 C ATOM 27 O LIG 1 3.312 -0.016 -2.793 0.00 0.00 -0.275 OA BRANCH 26 28 ATOM 28 C LIG 1 4.390 -0.138 -0.702 0.00 0.00 +0.091 C ATOM 29 C LIG 1 4.500 -1.206 0.365 0.00 0.00 +0.040 C ATOM 30 C LIG 1 5.365 -1.288 -0.882 0.00 0.00 +0.040 C BRANCH 30 31 ATOM 31 C LIG 1 6.852 -1.004 -0.895 0.00 0.00 -0.043 A ATOM 32 C LIG 1 7.764 -1.838 -0.227 0.00 0.00 +0.004 A ATOM 33 C LIG 1 9.140 -1.593 -0.257 0.00 0.00 +0.000 A ATOM 34 C LIG 1 9.639 -0.511 -0.974 0.00 0.00 +0.000 A ATOM 35 C LIG 1 8.763 0.319 -1.666 0.00 0.00 +0.000 A ATOM 36 C LIG 1 7.388 0.069 -1.630 0.00 0.00 +0.004 A ENDBRANCH 30 31 BRANCH 29 37 ATOM 37 C LIG 1 5.065 -0.904 1.737 0.00 0.00 -0.043 A ATOM 38 C LIG 1 5.074 0.383 2.301 0.00 0.00 +0.004 A ATOM 39 C LIG 1 5.580 0.619 3.583 0.00 0.00 +0.000 A ATOM 40 C LIG 1 6.081 -0.435 4.340 0.00 0.00 +0.000 A ATOM 41 C LIG 1 6.069 -1.723 3.818 0.00 0.00 +0.000 A ATOM 42 C LIG 1 5.563 -1.951 2.536 0.00 0.00 +0.004 A ENDBRANCH 29 37 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 43 ATOM 43 C LIG 1 0.304 -1.052 -2.397 0.00 0.00 +0.087 C BRANCH 43 44 ATOM 44 C LIG 1 -0.435 -0.703 -3.655 0.00 0.00 +0.051 A ATOM 45 N LIG 1 -1.769 -0.313 -3.573 0.00 0.00 -0.252 NA ATOM 46 C LIG 1 -2.221 -0.059 -4.787 0.00 0.00 +0.156 A ATOM 47 S LIG 1 -1.100 -0.240 -6.069 0.00 0.00 -0.084 S ATOM 48 C LIG 1 0.093 -0.707 -4.933 0.00 0.00 +0.070 A ENDBRANCH 43 44 ENDBRANCH 1 43 TORSDOF 16