REMARK Name = BDB043928 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.012 0.557 1.692 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.839 -0.467 1.047 0.00 0.00 -0.309 N ATOM 3 H LIG 1 -1.494 -1.411 1.174 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -2.588 -0.194 -0.088 0.00 0.00 +0.228 C ATOM 5 O LIG 1 -2.710 0.952 -0.507 0.00 0.00 -0.275 OA BRANCH 4 6 ATOM 6 C LIG 1 -3.279 -1.423 -0.666 0.00 0.00 +0.156 C BRANCH 6 7 ATOM 7 S LIG 1 -4.701 -1.110 -1.755 0.00 0.00 -0.029 S ATOM 8 O LIG 1 -4.246 -0.334 -3.142 0.00 0.00 -0.161 OA BRANCH 7 9 ATOM 9 C LIG 1 -5.598 0.092 -0.719 0.00 0.00 +0.113 C BRANCH 9 10 ATOM 10 C LIG 1 -7.047 0.228 -1.210 0.00 0.00 +0.092 C BRANCH 10 11 ATOM 11 N LIG 1 -7.845 -0.981 -0.955 0.00 0.00 -0.277 N ATOM 12 H LIG 1 -8.349 -1.382 -1.737 0.00 0.00 +0.152 HD ATOM 13 C LIG 1 -8.202 -1.525 0.241 0.00 0.00 +0.401 C ATOM 14 O LIG 1 -8.931 -2.504 0.305 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 -7.657 -0.872 1.292 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -7.937 -1.281 2.654 0.00 0.00 +0.107 C ATOM 17 C LIG 1 -7.194 -0.250 3.520 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -9.433 -1.198 2.978 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -7.361 -2.673 2.936 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 -7.699 1.510 -0.646 0.00 0.00 +0.058 C BRANCH 20 21 ATOM 21 C LIG 1 -9.070 1.791 -1.219 0.00 0.00 -0.046 A ATOM 22 C LIG 1 -10.215 1.643 -0.424 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -11.482 1.889 -0.958 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -11.617 2.276 -2.289 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -10.485 2.430 -3.086 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -9.216 2.192 -2.555 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 10 20 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 6 7 BRANCH 6 27 ATOM 27 C LIG 1 -2.313 -2.468 -1.252 0.00 0.00 +0.060 C BRANCH 27 28 ATOM 28 C LIG 1 -1.623 -2.170 -2.562 0.00 0.00 -0.046 A ATOM 29 C LIG 1 -1.825 -3.014 -3.665 0.00 0.00 +0.004 A ATOM 30 C LIG 1 -1.179 -2.771 -4.880 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -0.326 -1.680 -5.010 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -0.110 -0.838 -3.924 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -0.749 -1.085 -2.706 0.00 0.00 +0.004 A ENDBRANCH 27 28 ENDBRANCH 6 27 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 34 ATOM 34 C LIG 1 -0.814 0.204 3.183 0.00 0.00 +0.028 C BRANCH 34 35 ATOM 35 C LIG 1 -2.069 0.245 4.090 0.00 0.00 -0.015 C ATOM 36 C LIG 1 -2.799 1.586 4.029 0.00 0.00 +0.007 C ATOM 37 C LIG 1 -3.046 -0.907 3.843 0.00 0.00 +0.007 C ENDBRANCH 34 35 ENDBRANCH 1 34 BRANCH 1 38 ATOM 38 C LIG 1 0.325 0.673 0.908 0.00 0.00 +0.143 C BRANCH 38 39 ATOM 39 O LIG 1 0.935 -0.629 0.861 0.00 0.00 -0.389 OA ATOM 40 H LIG 1 1.567 -0.609 0.118 0.00 0.00 +0.210 HD ENDBRANCH 38 39 BRANCH 38 41 ATOM 41 C LIG 1 1.318 1.660 1.526 0.00 0.00 +0.129 C BRANCH 41 44 ATOM 42 N LIG 1 3.538 2.545 1.089 0.00 0.00 -0.304 N ATOM 43 H LIG 1 3.771 2.127 1.982 0.00 0.00 +0.149 HD ATOM 44 C LIG 1 2.365 2.082 0.517 0.00 0.00 +0.216 C ATOM 45 O LIG 1 2.196 2.037 -0.697 0.00 0.00 -0.276 OA BRANCH 42 46 ATOM 46 C LIG 1 4.673 2.791 0.207 0.00 0.00 +0.156 C ATOM 47 C LIG 1 5.709 3.681 0.877 0.00 0.00 +0.038 C BRANCH 46 50 ATOM 48 N LIG 1 5.851 1.371 -1.414 0.00 0.00 -0.308 N ATOM 49 H LIG 1 5.623 2.125 -2.053 0.00 0.00 +0.149 HD ATOM 50 C LIG 1 5.309 1.433 -0.149 0.00 0.00 +0.233 C ATOM 51 O LIG 1 5.353 0.493 0.644 0.00 0.00 -0.274 OA BRANCH 48 52 ATOM 52 C LIG 1 6.377 0.124 -1.980 0.00 0.00 +0.102 C BRANCH 52 53 ATOM 53 C LIG 1 6.496 0.237 -3.517 0.00 0.00 +0.028 C BRANCH 53 55 ATOM 54 C LIG 1 4.170 -0.702 -4.047 0.00 0.00 +0.007 C ATOM 55 C LIG 1 5.154 0.452 -4.258 0.00 0.00 -0.015 C ATOM 56 C LIG 1 5.417 0.631 -5.755 0.00 0.00 +0.007 C ENDBRANCH 53 55 ENDBRANCH 52 53 BRANCH 52 57 ATOM 57 C LIG 1 7.718 -0.297 -1.310 0.00 0.00 +0.143 C BRANCH 57 58 ATOM 58 O LIG 1 8.178 -1.521 -1.896 0.00 0.00 -0.389 OA ATOM 59 H LIG 1 8.968 -1.808 -1.397 0.00 0.00 +0.210 HD ENDBRANCH 57 58 BRANCH 57 60 ATOM 60 C LIG 1 8.807 0.771 -1.447 0.00 0.00 +0.129 C BRANCH 60 61 ATOM 61 C LIG 1 9.798 0.674 -0.312 0.00 0.00 +0.216 C ATOM 62 N LIG 1 9.302 1.070 0.913 0.00 0.00 -0.311 N ATOM 63 H LIG 1 8.299 1.151 1.029 0.00 0.00 +0.149 HD ATOM 64 O LIG 1 10.947 0.284 -0.489 0.00 0.00 -0.276 OA BRANCH 62 65 ATOM 65 C LIG 1 10.075 0.899 2.123 0.00 0.00 +0.139 C BRANCH 65 66 ATOM 66 C LIG 1 9.834 -0.458 2.730 0.00 0.00 -0.030 A ATOM 67 C LIG 1 10.646 -1.544 2.376 0.00 0.00 +0.005 A ATOM 68 C LIG 1 10.411 -2.812 2.908 0.00 0.00 +0.000 A ATOM 69 C LIG 1 9.354 -3.011 3.793 0.00 0.00 +0.000 A ATOM 70 C LIG 1 8.530 -1.941 4.143 0.00 0.00 +0.000 A ATOM 71 C LIG 1 8.766 -0.671 3.613 0.00 0.00 +0.005 A ENDBRANCH 65 66 ENDBRANCH 62 65 ENDBRANCH 60 61 ENDBRANCH 57 60 ENDBRANCH 52 57 ENDBRANCH 48 52 ENDBRANCH 46 50 ENDBRANCH 42 46 ENDBRANCH 41 44 ENDBRANCH 38 41 ENDBRANCH 1 38 TORSDOF 29