REMARK Name = BDB052946 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.428 3.448 -0.918 0.00 0.00 +0.127 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.274 2.178 -1.136 0.00 0.00 -0.304 N ATOM 3 H LIG 1 -0.156 1.486 -0.409 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.351 2.094 -1.993 0.00 0.00 +0.245 C ATOM 5 O LIG 1 -1.666 2.998 -2.759 0.00 0.00 -0.270 OA BRANCH 4 6 ATOM 6 C LIG 1 -2.194 0.865 -1.910 0.00 0.00 +0.039 A ATOM 7 C LIG 1 -1.781 -0.293 -1.239 0.00 0.00 +0.037 A ATOM 8 C LIG 1 -2.655 -1.375 -1.098 0.00 0.00 +0.052 A ATOM 9 C LIG 1 -3.936 -1.322 -1.645 0.00 0.00 +0.037 A ATOM 10 C LIG 1 -4.343 -0.177 -2.338 0.00 0.00 +0.039 A ATOM 11 C LIG 1 -3.472 0.907 -2.484 0.00 0.00 +0.026 A BRANCH 10 12 ATOM 12 C LIG 1 -5.702 -0.084 -2.922 0.00 0.00 +0.245 C ATOM 13 N LIG 1 -6.712 -0.594 -2.140 0.00 0.00 -0.305 N ATOM 14 H LIG 1 -6.522 -0.856 -1.183 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 -5.869 0.443 -4.012 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 -8.110 -0.514 -2.536 0.00 0.00 +0.100 C ATOM 17 C LIG 1 -8.651 0.911 -2.377 0.00 0.00 +0.033 C BRANCH 16 18 ATOM 18 C LIG 1 -8.890 -1.557 -1.754 0.00 0.00 -0.027 A ATOM 19 C LIG 1 -9.375 -1.319 -0.458 0.00 0.00 +0.005 A ATOM 20 C LIG 1 -10.049 -2.320 0.246 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -10.238 -3.574 -0.329 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -9.751 -3.831 -1.608 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -9.077 -2.832 -2.314 0.00 0.00 +0.005 A ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 10 12 BRANCH 8 24 ATOM 24 N LIG 1 -2.289 -2.546 -0.343 0.00 0.00 -0.211 N ATOM 25 C LIG 1 -1.086 -3.262 -0.843 0.00 0.00 +0.157 C BRANCH 24 26 ATOM 26 S LIG 1 -2.289 -2.340 1.366 0.00 0.00 +0.042 S ATOM 27 O LIG 1 -1.737 -3.540 1.960 0.00 0.00 -0.155 OA ATOM 28 O LIG 1 -1.755 -1.034 1.692 0.00 0.00 -0.155 OA ATOM 29 C LIG 1 -4.036 -2.341 1.714 0.00 0.00 +0.218 C ENDBRANCH 24 26 ENDBRANCH 8 24 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 30 ATOM 30 C LIG 1 1.907 3.198 -0.516 0.00 0.00 +0.138 C BRANCH 30 31 ATOM 31 O LIG 1 2.634 4.429 -0.595 0.00 0.00 -0.390 OA ATOM 32 H LIG 1 3.574 4.210 -0.714 0.00 0.00 +0.210 HD ENDBRANCH 30 31 BRANCH 30 33 ATOM 33 C LIG 1 2.100 2.591 0.887 0.00 0.00 +0.046 C BRANCH 33 34 ATOM 34 C LIG 1 3.483 1.931 1.076 0.00 0.00 +0.080 C BRANCH 34 35 ATOM 35 C LIG 1 3.622 0.712 0.156 0.00 0.00 +0.217 C ATOM 36 N LIG 1 4.929 0.351 -0.087 0.00 0.00 -0.304 N ATOM 37 H LIG 1 5.607 0.649 0.607 0.00 0.00 +0.149 HD ATOM 38 O LIG 1 2.659 0.125 -0.332 0.00 0.00 -0.275 OA BRANCH 36 39 ATOM 39 C LIG 1 5.247 -0.926 -0.722 0.00 0.00 +0.161 C BRANCH 39 40 ATOM 40 C LIG 1 5.576 -1.938 0.399 0.00 0.00 +0.234 C ATOM 41 N LIG 1 5.596 -3.255 -0.006 0.00 0.00 -0.310 N ATOM 42 H LIG 1 5.521 -3.467 -0.991 0.00 0.00 +0.149 HD ATOM 43 O LIG 1 5.837 -1.580 1.548 0.00 0.00 -0.274 OA BRANCH 41 44 ATOM 44 C LIG 1 6.119 -4.297 0.850 0.00 0.00 +0.139 C BRANCH 44 45 ATOM 45 C LIG 1 7.589 -4.496 0.583 0.00 0.00 -0.030 A ATOM 46 C LIG 1 8.029 -5.406 -0.389 0.00 0.00 +0.005 A ATOM 47 C LIG 1 9.391 -5.543 -0.663 0.00 0.00 +0.000 A ATOM 48 C LIG 1 10.324 -4.762 0.018 0.00 0.00 +0.000 A ATOM 49 C LIG 1 9.898 -3.851 0.983 0.00 0.00 +0.000 A ATOM 50 C LIG 1 8.538 -3.716 1.261 0.00 0.00 +0.005 A ENDBRANCH 44 45 ENDBRANCH 41 44 ENDBRANCH 39 40 BRANCH 39 51 ATOM 51 C LIG 1 6.412 -0.803 -1.731 0.00 0.00 +0.012 C ATOM 52 C LIG 1 7.699 -0.252 -1.110 0.00 0.00 +0.009 C ATOM 53 C LIG 1 6.003 0.059 -2.931 0.00 0.00 +0.009 C ENDBRANCH 39 51 ENDBRANCH 36 39 ENDBRANCH 34 35 BRANCH 34 55 ATOM 54 C LIG 1 4.011 2.734 3.443 0.00 0.00 +0.008 C ATOM 55 C LIG 1 3.783 1.514 2.544 0.00 0.00 -0.005 C ATOM 56 C LIG 1 2.704 0.613 3.155 0.00 0.00 +0.008 C ENDBRANCH 34 55 ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 1 30 BRANCH 1 57 ATOM 57 C LIG 1 -0.355 4.391 0.030 0.00 0.00 +0.185 C BRANCH 57 58 ATOM 58 O LIG 1 -0.463 3.910 1.375 0.00 0.00 -0.373 OA BRANCH 58 59 ATOM 59 C LIG 1 -1.641 3.159 1.660 0.00 0.00 +0.195 C BRANCH 59 60 ATOM 60 C LIG 1 -2.872 4.025 1.759 0.00 0.00 -0.022 A ATOM 61 C LIG 1 -4.040 3.683 1.063 0.00 0.00 +0.006 A ATOM 62 C LIG 1 -5.183 4.480 1.165 0.00 0.00 +0.000 A ATOM 63 C LIG 1 -5.173 5.617 1.972 0.00 0.00 +0.000 A ATOM 64 C LIG 1 -4.019 5.962 2.673 0.00 0.00 +0.000 A ATOM 65 C LIG 1 -2.874 5.169 2.569 0.00 0.00 +0.006 A ENDBRANCH 59 60 ENDBRANCH 58 59 ENDBRANCH 57 58 ENDBRANCH 1 57 TORSDOF 22