REMARK Name = BDB036601 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.774 -4.412 -0.062 0.00 0.00 -0.196 N ATOM 2 H LIG 1 0.699 -4.614 -1.053 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 8 ATOM 3 C LIG 1 3.931 -1.841 -2.225 0.00 0.00 +0.142 A ATOM 4 C LIG 1 4.443 -0.840 -1.352 0.00 0.00 +0.078 A ATOM 5 C LIG 1 3.986 -0.769 -0.028 0.00 0.00 +0.076 A ATOM 6 C LIG 1 3.023 -1.697 0.356 0.00 0.00 +0.171 A ATOM 7 C LIG 1 2.496 -2.671 -0.468 0.00 0.00 +0.068 A ATOM 8 C LIG 1 1.565 -3.352 0.361 0.00 0.00 +0.188 A ATOM 9 N LIG 1 1.538 -2.830 1.590 0.00 0.00 -0.061 NA ATOM 10 O LIG 1 2.455 -1.795 1.587 0.00 0.00 -0.353 OA ATOM 11 C LIG 1 2.957 -2.759 -1.795 0.00 0.00 +0.062 A BRANCH 3 13 ATOM 12 C LIG 1 3.969 -2.766 -4.432 0.00 0.00 +0.277 C ATOM 13 O LIG 1 4.475 -1.825 -3.493 0.00 0.00 -0.493 OA ENDBRANCH 3 13 BRANCH 4 14 ATOM 14 N LIG 1 5.402 0.067 -1.878 0.00 0.00 -0.297 N ATOM 15 H LIG 1 5.747 -0.285 -2.774 0.00 0.00 +0.154 HD BRANCH 14 16 ATOM 16 C LIG 1 5.727 1.312 -1.458 0.00 0.00 +0.119 A ATOM 17 N LIG 1 6.821 1.948 -1.990 0.00 0.00 -0.264 N ATOM 18 H LIG 1 7.471 1.585 -2.676 0.00 0.00 +0.190 HD ATOM 19 N LIG 1 7.033 3.183 -1.504 0.00 0.00 -0.177 NA ATOM 20 C LIG 1 6.029 3.347 -0.641 0.00 0.00 +0.068 A ATOM 21 C LIG 1 5.184 2.220 -0.577 0.00 0.00 +0.068 A BRANCH 20 22 ATOM 22 C LIG 1 5.859 4.666 0.165 0.00 0.00 +0.040 C ATOM 23 C LIG 1 5.350 4.631 1.582 0.00 0.00 +0.010 C ATOM 24 C LIG 1 4.486 5.194 0.489 0.00 0.00 +0.010 C ENDBRANCH 20 22 ENDBRANCH 14 16 ENDBRANCH 4 14 ENDBRANCH 1 8 BRANCH 1 25 ATOM 25 S LIG 1 -0.530 -5.009 0.809 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -0.001 -5.555 2.041 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -1.255 -5.861 -0.116 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -1.550 -3.595 1.111 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -1.876 -2.749 0.044 0.00 0.00 +0.151 A ATOM 30 C LIG 1 -2.627 -1.588 0.266 0.00 0.00 +0.051 A ATOM 31 C LIG 1 -3.118 -1.285 1.544 0.00 0.00 -0.036 A ATOM 32 C LIG 1 -2.840 -2.172 2.591 0.00 0.00 +0.051 A ATOM 33 C LIG 1 -2.046 -3.309 2.385 0.00 0.00 +0.151 A BRANCH 31 34 ATOM 34 C LIG 1 -3.961 -0.053 1.799 0.00 0.00 +0.034 C ATOM 35 C LIG 1 -3.377 1.258 1.235 0.00 0.00 +0.093 C ATOM 36 N LIG 1 -4.272 1.609 0.126 0.00 0.00 -0.297 NA ATOM 37 C LIG 1 -5.608 1.217 0.566 0.00 0.00 +0.085 C ATOM 38 C LIG 1 -5.356 -0.158 1.167 0.00 0.00 +0.025 C BRANCH 36 39 ATOM 39 C LIG 1 -4.108 2.981 -0.354 0.00 0.00 +0.084 C ATOM 40 C LIG 1 -4.928 3.361 -1.591 0.00 0.00 +0.178 C ATOM 41 O LIG 1 -4.980 4.799 -1.631 0.00 0.00 -0.378 OA ATOM 42 C LIG 1 -4.491 5.301 -0.379 0.00 0.00 +0.161 C ATOM 43 C LIG 1 -4.454 4.129 0.581 0.00 0.00 +0.049 C ENDBRANCH 36 39 ENDBRANCH 31 34 BRANCH 29 44 ATOM 44 O LIG 1 -1.419 -3.011 -1.224 0.00 0.00 -0.493 OA ATOM 45 C LIG 1 -2.502 -3.329 -2.104 0.00 0.00 +0.277 C ENDBRANCH 29 44 BRANCH 33 46 ATOM 46 O LIG 1 -1.886 -4.174 3.432 0.00 0.00 -0.493 OA ATOM 47 C LIG 1 -0.958 -3.663 4.390 0.00 0.00 +0.277 C ENDBRANCH 33 46 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 11