REMARK Name = BDB036688 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.853 0.116 1.792 0.00 0.00 +0.142 A ATOM 2 C LIG 1 2.593 0.049 0.583 0.00 0.00 +0.078 A ATOM 3 C LIG 1 2.515 1.104 -0.337 0.00 0.00 +0.076 A ATOM 4 C LIG 1 1.695 2.179 0.001 0.00 0.00 +0.171 A ATOM 5 C LIG 1 0.955 2.281 1.165 0.00 0.00 +0.068 A ATOM 6 C LIG 1 0.289 3.530 1.026 0.00 0.00 +0.188 A ATOM 7 N LIG 1 0.636 4.144 -0.111 0.00 0.00 -0.061 NA ATOM 8 O LIG 1 1.500 3.286 -0.760 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 1.044 1.226 2.093 0.00 0.00 +0.062 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 1.284 -0.970 3.848 0.00 0.00 +0.277 C ATOM 11 O LIG 1 1.995 -0.983 2.614 0.00 0.00 -0.493 OA ENDBRANCH 1 11 BRANCH 2 12 ATOM 12 N LIG 1 3.423 -1.084 0.375 0.00 0.00 -0.297 N ATOM 13 H LIG 1 3.104 -1.867 0.950 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 4.474 -1.259 -0.455 0.00 0.00 +0.119 A ATOM 15 N LIG 1 5.282 -0.244 -0.899 0.00 0.00 -0.264 N ATOM 16 H LIG 1 5.223 0.739 -0.663 0.00 0.00 +0.190 HD ATOM 17 N LIG 1 6.280 -0.651 -1.705 0.00 0.00 -0.177 NA ATOM 18 C LIG 1 6.128 -1.976 -1.726 0.00 0.00 +0.068 A ATOM 19 C LIG 1 5.041 -2.413 -0.947 0.00 0.00 +0.068 A BRANCH 18 20 ATOM 20 C LIG 1 7.079 -2.920 -2.504 0.00 0.00 +0.040 C ATOM 21 C LIG 1 7.377 -2.628 -3.953 0.00 0.00 +0.010 C ATOM 22 C LIG 1 6.521 -3.805 -3.589 0.00 0.00 +0.010 C ENDBRANCH 18 20 ENDBRANCH 12 14 ENDBRANCH 2 12 BRANCH 6 23 ATOM 23 N LIG 1 -0.624 4.176 1.853 0.00 0.00 -0.196 N ATOM 24 H LIG 1 -0.979 5.051 1.469 0.00 0.00 +0.175 HD BRANCH 23 25 ATOM 25 S LIG 1 -1.807 3.402 2.753 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -1.136 2.764 3.866 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -2.845 4.380 3.010 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -2.503 2.186 1.661 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -2.639 0.855 2.054 0.00 0.00 +0.152 A ATOM 30 C LIG 1 -3.116 -0.104 1.151 0.00 0.00 +0.071 A ATOM 31 C LIG 1 -3.512 0.241 -0.147 0.00 0.00 +0.037 A ATOM 32 C LIG 1 -3.421 1.598 -0.503 0.00 0.00 +0.071 A ATOM 33 C LIG 1 -2.914 2.571 0.375 0.00 0.00 +0.152 A BRANCH 29 34 ATOM 34 O LIG 1 -2.258 0.393 3.284 0.00 0.00 -0.493 OA ATOM 35 C LIG 1 -3.360 0.424 4.194 0.00 0.00 +0.277 C ENDBRANCH 29 34 BRANCH 31 36 ATOM 36 N LIG 1 -4.014 -0.737 -1.043 0.00 0.00 -0.325 N ATOM 37 C LIG 1 -3.725 -0.504 -2.465 0.00 0.00 +0.129 C BRANCH 36 38 ATOM 38 C LIG 1 -4.516 -2.040 -0.616 0.00 0.00 +0.124 C ATOM 39 C LIG 1 -5.486 -2.751 -1.568 0.00 0.00 +0.184 C ATOM 40 O LIG 1 -4.492 -3.751 -1.909 0.00 0.00 -0.376 OA ATOM 41 C LIG 1 -3.580 -3.218 -0.915 0.00 0.00 +0.184 C ENDBRANCH 36 38 ENDBRANCH 31 36 BRANCH 33 42 ATOM 42 O LIG 1 -2.818 3.899 0.052 0.00 0.00 -0.493 OA ATOM 43 C LIG 1 -2.925 4.261 -1.321 0.00 0.00 +0.277 C ENDBRANCH 33 42 ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 6 23 TORSDOF 11