REMARK Name = BDB043889 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.882 -0.873 2.092 0.00 0.00 +0.102 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -3.325 -0.298 2.418 0.00 0.00 +0.227 C ATOM 3 N LIG 1 -2.331 -1.085 1.874 0.00 0.00 -0.309 N ATOM 4 H LIG 1 -2.588 -1.700 1.108 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -3.046 0.660 3.139 0.00 0.00 -0.275 OA BRANCH 2 6 ATOM 6 C LIG 1 -4.771 -0.676 2.004 0.00 0.00 +0.136 C BRANCH 6 7 ATOM 7 C LIG 1 -5.085 -0.091 0.615 0.00 0.00 +0.058 C BRANCH 7 8 ATOM 8 C LIG 1 -4.346 -0.799 -0.502 0.00 0.00 -0.046 A ATOM 9 C LIG 1 -3.263 -0.187 -1.143 0.00 0.00 +0.004 A ATOM 10 C LIG 1 -2.532 -0.881 -2.110 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -2.892 -2.180 -2.463 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -3.988 -2.787 -1.853 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -4.715 -2.099 -0.879 0.00 0.00 +0.004 A ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 S LIG 1 -5.908 -0.112 3.371 0.00 0.00 -0.146 S BRANCH 14 15 ATOM 15 C LIG 1 -7.571 -0.286 2.627 0.00 0.00 +0.092 C BRANCH 15 16 ATOM 16 C LIG 1 -8.122 1.029 2.006 0.00 0.00 +0.087 C BRANCH 16 18 ATOM 17 C LIG 1 -9.569 -0.016 0.246 0.00 0.00 +0.214 C ATOM 18 N LIG 1 -9.418 0.828 1.329 0.00 0.00 -0.311 N ATOM 19 H LIG 1 -10.055 1.617 1.354 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 -8.709 -0.810 -0.115 0.00 0.00 -0.276 OA BRANCH 17 21 ATOM 21 C LIG 1 -10.895 0.182 -0.473 0.00 0.00 +0.098 C BRANCH 21 23 ATOM 22 C LIG 1 -11.696 -2.213 -0.580 0.00 0.00 +0.008 C ATOM 23 C LIG 1 -11.275 -0.986 -1.392 0.00 0.00 -0.008 C ATOM 24 C LIG 1 -12.408 -0.570 -2.332 0.00 0.00 +0.008 C ENDBRANCH 21 23 ENDBRANCH 17 21 ENDBRANCH 16 18 BRANCH 16 25 ATOM 25 C LIG 1 -8.261 2.141 3.082 0.00 0.00 +0.058 C BRANCH 25 26 ATOM 26 C LIG 1 -8.657 3.487 2.509 0.00 0.00 -0.046 A ATOM 27 C LIG 1 -9.911 4.048 2.800 0.00 0.00 +0.004 A ATOM 28 C LIG 1 -10.270 5.290 2.271 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -9.378 5.985 1.453 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -8.125 5.442 1.167 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -7.766 4.200 1.694 0.00 0.00 +0.004 A ENDBRANCH 25 26 ENDBRANCH 16 25 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 32 ATOM 32 C LIG 1 -0.116 -2.078 1.502 0.00 0.00 +0.028 C BRANCH 32 33 ATOM 33 C LIG 1 -0.513 -3.462 2.067 0.00 0.00 -0.015 C ATOM 34 C LIG 1 -0.278 -3.564 3.576 0.00 0.00 +0.007 C ATOM 35 C LIG 1 0.282 -4.558 1.347 0.00 0.00 +0.007 C ENDBRANCH 32 33 ENDBRANCH 1 32 BRANCH 1 36 ATOM 36 C LIG 1 -0.412 0.518 1.532 0.00 0.00 +0.143 C BRANCH 36 37 ATOM 37 O LIG 1 -0.698 1.551 2.498 0.00 0.00 -0.389 OA ATOM 38 H LIG 1 -1.614 1.400 2.829 0.00 0.00 +0.210 HD ENDBRANCH 36 37 BRANCH 36 39 ATOM 39 C LIG 1 1.086 0.660 1.252 0.00 0.00 +0.129 C BRANCH 39 40 ATOM 40 C LIG 1 1.484 0.230 -0.144 0.00 0.00 +0.216 C ATOM 41 N LIG 1 2.841 0.253 -0.341 0.00 0.00 -0.304 N ATOM 42 H LIG 1 3.469 0.421 0.440 0.00 0.00 +0.149 HD ATOM 43 O LIG 1 0.687 -0.087 -1.020 0.00 0.00 -0.276 OA BRANCH 41 44 ATOM 44 C LIG 1 3.466 -0.093 -1.614 0.00 0.00 +0.156 C ATOM 45 C LIG 1 3.365 1.065 -2.602 0.00 0.00 +0.038 C BRANCH 44 46 ATOM 46 C LIG 1 4.938 -0.455 -1.322 0.00 0.00 +0.233 C ATOM 47 N LIG 1 5.662 -0.885 -2.408 0.00 0.00 -0.308 N ATOM 48 H LIG 1 5.313 -0.663 -3.334 0.00 0.00 +0.149 HD ATOM 49 O LIG 1 5.418 -0.369 -0.191 0.00 0.00 -0.274 OA BRANCH 47 50 ATOM 50 C LIG 1 7.102 -1.175 -2.351 0.00 0.00 +0.102 C BRANCH 50 51 ATOM 51 C LIG 1 7.379 -2.300 -3.373 0.00 0.00 +0.028 C BRANCH 51 52 ATOM 52 C LIG 1 8.836 -2.792 -3.479 0.00 0.00 -0.015 C ATOM 53 C LIG 1 8.915 -3.940 -4.492 0.00 0.00 +0.007 C ATOM 54 C LIG 1 9.403 -3.248 -2.135 0.00 0.00 +0.007 C ENDBRANCH 51 52 ENDBRANCH 50 51 BRANCH 50 55 ATOM 55 C LIG 1 7.938 0.106 -2.622 0.00 0.00 +0.143 C BRANCH 55 56 ATOM 56 O LIG 1 7.550 0.648 -3.895 0.00 0.00 -0.389 OA ATOM 57 H LIG 1 8.149 1.409 -4.055 0.00 0.00 +0.210 HD ENDBRANCH 55 56 BRANCH 55 58 ATOM 58 C LIG 1 7.771 1.167 -1.528 0.00 0.00 +0.129 C BRANCH 58 59 ATOM 59 C LIG 1 8.834 2.237 -1.659 0.00 0.00 +0.216 C ATOM 60 N LIG 1 9.046 2.946 -0.500 0.00 0.00 -0.311 N ATOM 61 H LIG 1 8.623 2.616 0.359 0.00 0.00 +0.149 HD ATOM 62 O LIG 1 9.409 2.467 -2.718 0.00 0.00 -0.276 OA BRANCH 60 63 ATOM 63 C LIG 1 10.142 3.882 -0.371 0.00 0.00 +0.139 C BRANCH 63 64 ATOM 64 C LIG 1 11.327 3.213 0.274 0.00 0.00 -0.030 A ATOM 65 C LIG 1 11.512 3.275 1.664 0.00 0.00 +0.005 A ATOM 66 C LIG 1 12.592 2.624 2.261 0.00 0.00 +0.000 A ATOM 67 C LIG 1 13.489 1.897 1.481 0.00 0.00 +0.000 A ATOM 68 C LIG 1 13.310 1.820 0.101 0.00 0.00 +0.000 A ATOM 69 C LIG 1 12.233 2.472 -0.499 0.00 0.00 +0.005 A ENDBRANCH 63 64 ENDBRANCH 60 63 ENDBRANCH 58 59 ENDBRANCH 55 58 ENDBRANCH 50 55 ENDBRANCH 47 50 ENDBRANCH 44 46 ENDBRANCH 41 44 ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 1 36 TORSDOF 29