REMARK Name = BDB026891 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.114 0.881 -1.272 0.00 0.00 +0.156 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.793 2.094 -1.891 0.00 0.00 -0.023 A ATOM 3 C LIG 1 0.920 2.203 -3.285 0.00 0.00 +0.005 A ATOM 4 C LIG 1 1.541 3.314 -3.857 0.00 0.00 +0.000 A ATOM 5 C LIG 1 2.033 4.334 -3.046 0.00 0.00 +0.000 A ATOM 6 C LIG 1 1.898 4.249 -1.661 0.00 0.00 +0.000 A ATOM 7 C LIG 1 1.277 3.139 -1.087 0.00 0.00 +0.005 A ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 C LIG 1 0.983 0.209 -0.163 0.00 0.00 +0.186 C ATOM 9 O LIG 1 0.562 0.129 0.997 0.00 0.00 -0.290 OA BRANCH 8 14 ATOM 10 C LIG 1 5.535 -2.091 1.583 0.00 0.00 +0.122 A ATOM 11 C LIG 1 5.476 -1.965 0.190 0.00 0.00 +0.071 A ATOM 12 C LIG 1 4.336 -1.382 -0.379 0.00 0.00 +0.051 A ATOM 13 C LIG 1 3.262 -0.922 0.382 0.00 0.00 +0.010 A ATOM 14 C LIG 1 2.281 -0.387 -0.522 0.00 0.00 +0.044 A ATOM 15 C LIG 1 2.794 -0.561 -1.797 0.00 0.00 +0.095 A ATOM 16 C LIG 1 3.344 -1.057 1.784 0.00 0.00 +0.014 A ATOM 17 N LIG 1 4.029 -1.145 -1.696 0.00 0.00 -0.360 N ATOM 18 H LIG 1 4.634 -1.376 -2.473 0.00 0.00 +0.165 HD ATOM 19 C LIG 1 4.478 -1.641 2.370 0.00 0.00 +0.046 A BRANCH 10 21 ATOM 20 C LIG 1 6.802 -2.842 3.451 0.00 0.00 +0.277 C ATOM 21 O LIG 1 6.686 -2.673 2.044 0.00 0.00 -0.495 OA ENDBRANCH 10 21 ENDBRANCH 8 14 ENDBRANCH 1 8 BRANCH 1 22 ATOM 22 N LIG 1 -1.199 1.272 -0.692 0.00 0.00 -0.303 NA ATOM 23 H LIG 1 -1.427 0.594 0.042 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 -2.270 1.315 -1.688 0.00 0.00 +0.086 C BRANCH 24 25 ATOM 25 C LIG 1 -3.617 1.697 -1.052 0.00 0.00 +0.050 C BRANCH 25 26 ATOM 26 C LIG 1 -4.202 0.612 -0.177 0.00 0.00 -0.046 A ATOM 27 C LIG 1 -3.978 0.620 1.208 0.00 0.00 +0.005 A ATOM 28 C LIG 1 -4.499 -0.391 2.016 0.00 0.00 +0.029 A ATOM 29 C LIG 1 -5.257 -1.411 1.436 0.00 0.00 +0.105 A ATOM 30 C LIG 1 -5.478 -1.443 0.057 0.00 0.00 +0.029 A ATOM 31 C LIG 1 -4.951 -0.430 -0.745 0.00 0.00 +0.005 A BRANCH 29 32 ATOM 32 S LIG 1 -5.924 -2.688 2.468 0.00 0.00 +0.056 S ATOM 33 O LIG 1 -6.382 -3.770 1.626 0.00 0.00 -0.153 OA ATOM 34 O LIG 1 -5.030 -2.895 3.582 0.00 0.00 -0.153 OA BRANCH 32 35 ATOM 35 N LIG 1 -7.322 -1.951 3.051 0.00 0.00 -0.204 NA ATOM 36 H LIG 1 -8.134 -2.462 2.700 0.00 0.00 +0.144 HD ATOM 37 H LIG 1 -7.371 -0.957 2.832 0.00 0.00 +0.144 HD ENDBRANCH 32 35 ENDBRANCH 29 32 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 1 22 TORSDOF 10