REMARK Name = BDB036634 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.274 1.767 -3.770 0.00 0.00 -0.196 N ATOM 2 H LIG 1 0.044 1.348 -4.643 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 8 ATOM 3 C LIG 1 -2.883 2.047 0.194 0.00 0.00 +0.142 A ATOM 4 C LIG 1 -3.805 0.968 0.214 0.00 0.00 +0.078 A ATOM 5 C LIG 1 -3.815 0.048 -0.841 0.00 0.00 +0.076 A ATOM 6 C LIG 1 -2.914 0.265 -1.881 0.00 0.00 +0.171 A ATOM 7 C LIG 1 -2.003 1.305 -1.940 0.00 0.00 +0.068 A ATOM 8 C LIG 1 -1.320 1.078 -3.167 0.00 0.00 +0.188 A ATOM 9 N LIG 1 -1.812 0.013 -3.810 0.00 0.00 -0.061 NA ATOM 10 O LIG 1 -2.795 -0.506 -2.991 0.00 0.00 -0.353 OA ATOM 11 C LIG 1 -1.991 2.228 -0.878 0.00 0.00 +0.062 A BRANCH 3 13 ATOM 12 C LIG 1 -2.043 3.974 1.337 0.00 0.00 +0.277 C ATOM 13 O LIG 1 -2.950 2.877 1.296 0.00 0.00 -0.493 OA ENDBRANCH 3 13 BRANCH 4 14 ATOM 14 N LIG 1 -4.692 0.879 1.321 0.00 0.00 -0.297 N ATOM 15 H LIG 1 -4.399 1.550 2.035 0.00 0.00 +0.154 HD BRANCH 14 16 ATOM 16 C LIG 1 -5.911 0.294 1.401 0.00 0.00 +0.119 A ATOM 17 N LIG 1 -6.571 0.265 2.606 0.00 0.00 -0.264 N ATOM 18 H LIG 1 -6.244 0.619 3.495 0.00 0.00 +0.190 HD ATOM 19 N LIG 1 -7.784 -0.314 2.558 0.00 0.00 -0.177 NA ATOM 20 C LIG 1 -7.900 -0.663 1.277 0.00 0.00 +0.068 A ATOM 21 C LIG 1 -6.772 -0.310 0.513 0.00 0.00 +0.068 A BRANCH 20 22 ATOM 22 C LIG 1 -9.161 -1.345 0.682 0.00 0.00 +0.040 C ATOM 23 C LIG 1 -10.046 -2.200 1.554 0.00 0.00 +0.010 C ATOM 24 C LIG 1 -9.165 -2.844 0.524 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 1.018 2.442 -2.940 0.00 0.00 +0.081 S ATOM 26 O LIG 1 0.522 3.632 -2.281 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 2.111 2.556 -3.887 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 1.496 1.214 -1.747 0.00 0.00 +0.191 A ATOM 29 C LIG 1 1.741 -0.101 -2.181 0.00 0.00 +0.151 A ATOM 30 C LIG 1 2.108 -1.075 -1.241 0.00 0.00 +0.052 A ATOM 31 C LIG 1 2.215 -0.766 0.124 0.00 0.00 -0.026 A ATOM 32 C LIG 1 1.953 0.543 0.537 0.00 0.00 +0.052 A ATOM 33 C LIG 1 1.629 1.535 -0.394 0.00 0.00 +0.151 A BRANCH 29 34 ATOM 34 O LIG 1 1.627 -0.360 -3.522 0.00 0.00 -0.493 OA ATOM 35 C LIG 1 1.499 -1.722 -3.922 0.00 0.00 +0.277 C ENDBRANCH 29 34 BRANCH 33 36 ATOM 36 O LIG 1 1.387 2.784 0.105 0.00 0.00 -0.493 OA ATOM 37 C LIG 1 2.607 3.522 0.224 0.00 0.00 +0.277 C ENDBRANCH 33 36 BRANCH 31 38 ATOM 38 C LIG 1 2.610 -1.833 1.126 0.00 0.00 +0.119 C BRANCH 38 39 ATOM 39 N LIG 1 4.035 -1.917 1.447 0.00 0.00 -0.298 NA ATOM 40 C LIG 1 4.569 -0.841 2.282 0.00 0.00 +0.087 C ATOM 41 C LIG 1 5.584 0.036 1.552 0.00 0.00 +0.047 C ATOM 42 C LIG 1 6.767 -0.791 1.034 0.00 0.00 +0.120 C ATOM 43 C LIG 1 6.370 -2.244 0.741 0.00 0.00 +0.047 C ATOM 44 C LIG 1 4.899 -2.342 0.348 0.00 0.00 +0.087 C BRANCH 42 45 ATOM 45 O LIG 1 7.809 -0.733 2.018 0.00 0.00 -0.380 OA ATOM 46 C LIG 1 9.068 -1.181 1.535 0.00 0.00 +0.194 C ENDBRANCH 42 45 ENDBRANCH 38 39 ENDBRANCH 31 38 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 12