REMARK Name = BDB044416 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.989 1.478 1.304 0.00 0.00 +0.156 C ATOM 2 C LIG 1 -0.581 2.181 2.590 0.00 0.00 +0.038 C ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 -1.980 0.442 1.563 0.00 0.00 -0.303 N ATOM 4 H LIG 1 -1.636 -0.512 1.585 0.00 0.00 +0.149 HD ATOM 5 C LIG 1 -3.329 0.698 1.489 0.00 0.00 +0.234 C ATOM 6 O LIG 1 -3.776 1.839 1.377 0.00 0.00 -0.274 OA BRANCH 5 7 ATOM 7 C LIG 1 -4.239 -0.543 1.581 0.00 0.00 +0.166 C BRANCH 7 8 ATOM 8 N LIG 1 -5.620 -0.084 1.621 0.00 0.00 -0.269 N ATOM 9 H LIG 1 -5.815 0.875 1.356 0.00 0.00 +0.153 HD ATOM 10 C LIG 1 -6.638 -0.825 2.121 0.00 0.00 +0.401 C ATOM 11 O LIG 1 -6.522 -1.965 2.541 0.00 0.00 -0.226 OA BRANCH 10 12 ATOM 12 O LIG 1 -7.774 -0.098 2.074 0.00 0.00 -0.445 OA BRANCH 12 13 ATOM 13 C LIG 1 -9.029 -0.647 2.550 0.00 0.00 +0.107 C ATOM 14 C LIG 1 -8.963 -0.979 4.045 0.00 0.00 +0.055 C ATOM 15 C LIG 1 -9.458 -1.855 1.712 0.00 0.00 +0.055 C ATOM 16 C LIG 1 -10.051 0.481 2.346 0.00 0.00 +0.055 C ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 7 8 BRANCH 7 17 ATOM 17 C LIG 1 -3.976 -1.564 0.457 0.00 0.00 +0.067 C BRANCH 17 18 ATOM 18 C LIG 1 -3.998 -0.994 -0.945 0.00 0.00 -0.045 A ATOM 19 C LIG 1 -5.212 -0.687 -1.573 0.00 0.00 +0.004 A ATOM 20 C LIG 1 -5.228 -0.137 -2.856 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -4.031 0.107 -3.527 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -2.817 -0.204 -2.917 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -2.800 -0.754 -1.635 0.00 0.00 +0.004 A ENDBRANCH 17 18 ENDBRANCH 7 17 ENDBRANCH 5 7 ENDBRANCH 1 3 BRANCH 1 26 ATOM 24 N LIG 1 1.117 1.649 0.040 0.00 0.00 -0.308 N ATOM 25 H LIG 1 1.077 2.631 0.288 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 0.218 0.797 0.640 0.00 0.00 +0.233 C ATOM 27 O LIG 1 0.386 -0.425 0.667 0.00 0.00 -0.274 OA BRANCH 24 28 ATOM 28 C LIG 1 2.341 1.160 -0.603 0.00 0.00 +0.102 C BRANCH 28 29 ATOM 29 C LIG 1 3.469 0.872 0.449 0.00 0.00 +0.135 C BRANCH 29 30 ATOM 30 O LIG 1 2.907 0.627 1.751 0.00 0.00 -0.390 OA ATOM 31 H LIG 1 2.247 -0.087 1.641 0.00 0.00 +0.210 HD ENDBRANCH 29 30 BRANCH 29 32 ATOM 32 C LIG 1 4.324 -0.374 0.141 0.00 0.00 +0.045 C BRANCH 32 33 ATOM 33 C LIG 1 5.193 -0.325 -1.106 0.00 0.00 +0.092 C BRANCH 33 34 ATOM 34 S LIG 1 6.512 0.919 -0.974 0.00 0.00 -0.043 S ATOM 35 O LIG 1 7.056 1.242 -2.505 0.00 0.00 -0.162 OA BRANCH 34 36 ATOM 36 C LIG 1 7.756 -0.102 -0.117 0.00 0.00 +0.090 C BRANCH 36 37 ATOM 37 C LIG 1 8.508 -1.039 -1.060 0.00 0.00 +0.015 C BRANCH 37 39 ATOM 38 C LIG 1 10.527 -1.333 0.473 0.00 0.00 +0.007 C ATOM 39 C LIG 1 9.423 -2.033 -0.320 0.00 0.00 -0.016 C ATOM 40 C LIG 1 10.045 -3.011 -1.320 0.00 0.00 +0.007 C ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 28 29 BRANCH 28 41 ATOM 41 C LIG 1 2.801 2.181 -1.667 0.00 0.00 +0.028 C BRANCH 41 42 ATOM 42 C LIG 1 1.976 2.252 -2.973 0.00 0.00 -0.015 C ATOM 43 C LIG 1 2.005 0.937 -3.754 0.00 0.00 +0.007 C ATOM 44 C LIG 1 0.535 2.717 -2.770 0.00 0.00 +0.007 C ENDBRANCH 41 42 ENDBRANCH 28 41 ENDBRANCH 24 28 ENDBRANCH 1 26 TORSDOF 19