REMARK Name = BDB043331 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.066 -1.634 -0.487 0.00 0.00 +0.205 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.641 -0.222 -0.241 0.00 0.00 +0.242 C ATOM 3 N LIG 1 -1.752 0.091 -0.996 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -1.966 -0.514 -1.778 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.127 0.593 0.526 0.00 0.00 -0.273 OA BRANCH 3 6 ATOM 6 C LIG 1 -2.420 1.401 -0.971 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -3.005 1.660 0.443 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -4.402 2.313 0.535 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -4.463 3.732 -0.040 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -5.838 4.360 0.188 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -6.953 3.493 -0.388 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -6.890 2.058 0.132 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -5.508 1.435 -0.074 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -1.525 2.566 -1.513 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -0.513 2.963 -0.567 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -0.290 2.171 -0.027 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -0.805 2.309 -2.865 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 0.282 1.391 -2.639 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 0.810 1.814 -1.933 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -1.638 1.744 -4.024 0.00 0.00 +0.037 C BRANCH 20 21 ATOM 21 C LIG 1 -2.455 2.768 -4.837 0.00 0.00 -0.015 C ATOM 22 C LIG 1 -3.074 2.073 -6.058 0.00 0.00 +0.007 C ATOM 23 C LIG 1 -3.556 3.458 -4.037 0.00 0.00 +0.007 C ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 24 ATOM 24 C LIG 1 -1.105 -2.743 -0.265 0.00 0.00 +0.041 C BRANCH 24 25 ATOM 25 C LIG 1 -1.614 -2.815 1.181 0.00 0.00 +0.003 C BRANCH 25 26 ATOM 26 C LIG 1 -2.658 -3.921 1.349 0.00 0.00 -0.003 C ATOM 27 C LIG 1 -3.198 -3.960 2.769 0.00 0.00 +0.004 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 1 24 BRANCH 1 28 ATOM 28 O LIG 1 1.039 -1.862 0.387 0.00 0.00 -0.355 OA BRANCH 28 29 ATOM 29 C LIG 1 2.224 -2.327 -0.261 0.00 0.00 +0.209 C BRANCH 29 34 ATOM 30 C LIG 1 4.938 -0.956 3.741 0.00 0.00 +0.122 C ATOM 31 C LIG 1 3.414 -0.906 3.841 0.00 0.00 +0.050 C ATOM 32 C LIG 1 2.776 -1.393 2.541 0.00 0.00 +0.110 C ATOM 33 N LIG 1 3.484 -2.528 1.943 0.00 0.00 -0.299 N ATOM 34 C LIG 1 3.124 -3.110 0.726 0.00 0.00 +0.245 C ATOM 35 O LIG 1 3.557 -4.219 0.392 0.00 0.00 -0.273 OA ATOM 36 C LIG 1 4.346 -3.280 2.845 0.00 0.00 +0.110 C ATOM 37 C LIG 1 5.418 -2.388 3.463 0.00 0.00 +0.050 C BRANCH 30 38 ATOM 38 O LIG 1 5.563 -0.528 4.956 0.00 0.00 -0.372 OA BRANCH 38 39 ATOM 39 C LIG 1 5.585 0.883 5.133 0.00 0.00 +0.187 C BRANCH 39 41 ATOM 40 C LIG 1 6.785 0.388 7.317 0.00 0.00 +0.006 C ATOM 41 C LIG 1 6.275 1.242 6.417 0.00 0.00 -0.007 C ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 30 38 ENDBRANCH 29 34 BRANCH 29 42 ATOM 42 C LIG 1 2.997 -1.163 -0.907 0.00 0.00 +0.076 C BRANCH 42 43 ATOM 43 C LIG 1 3.812 -1.597 -2.102 0.00 0.00 -0.044 A ATOM 44 C LIG 1 5.099 -2.124 -1.929 0.00 0.00 +0.004 A ATOM 45 C LIG 1 5.843 -2.551 -3.031 0.00 0.00 +0.000 A ATOM 46 C LIG 1 5.305 -2.462 -4.314 0.00 0.00 +0.000 A ATOM 47 C LIG 1 4.023 -1.944 -4.497 0.00 0.00 +0.000 A ATOM 48 C LIG 1 3.280 -1.510 -3.396 0.00 0.00 +0.004 A ENDBRANCH 42 43 ENDBRANCH 29 42 ENDBRANCH 28 29 ENDBRANCH 1 28 TORSDOF 21