REMARK Name = BDB064046 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.719 -1.773 6.419 0.00 0.00 +0.188 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -2.446 -2.573 5.258 0.00 0.00 -0.375 OA BRANCH 2 3 ATOM 3 C LIG 1 -3.631 -2.876 4.511 0.00 0.00 +0.188 C BRANCH 3 4 ATOM 4 C LIG 1 -3.820 -1.895 3.349 0.00 0.00 +0.188 C BRANCH 4 5 ATOM 5 O LIG 1 -3.008 -2.307 2.241 0.00 0.00 -0.375 OA BRANCH 5 6 ATOM 6 C LIG 1 -3.198 -1.471 1.092 0.00 0.00 +0.188 C BRANCH 6 7 ATOM 7 C LIG 1 -2.329 -1.975 -0.064 0.00 0.00 +0.188 C BRANCH 7 8 ATOM 8 O LIG 1 -0.982 -1.494 -0.014 0.00 0.00 -0.375 OA BRANCH 8 9 ATOM 9 C LIG 1 -0.838 -0.162 -0.528 0.00 0.00 +0.188 C BRANCH 9 10 ATOM 10 C LIG 1 0.630 0.061 -0.874 0.00 0.00 +0.188 C BRANCH 10 11 ATOM 11 O LIG 1 0.836 1.357 -1.444 0.00 0.00 -0.375 OA BRANCH 11 12 ATOM 12 C LIG 1 2.120 1.461 -2.058 0.00 0.00 +0.188 C BRANCH 12 13 ATOM 13 C LIG 1 2.027 1.425 -3.590 0.00 0.00 +0.188 C BRANCH 13 14 ATOM 14 O LIG 1 1.433 0.210 -4.059 0.00 0.00 -0.375 OA BRANCH 14 15 ATOM 15 C LIG 1 0.048 0.396 -4.356 0.00 0.00 +0.188 C BRANCH 15 16 ATOM 16 C LIG 1 -0.673 -0.936 -4.470 0.00 0.00 +0.188 C BRANCH 16 17 ATOM 17 O LIG 1 -2.075 -0.676 -4.455 0.00 0.00 -0.375 OA BRANCH 17 18 ATOM 18 C LIG 1 -2.858 -1.864 -4.310 0.00 0.00 +0.188 C BRANCH 18 19 ATOM 19 C LIG 1 -4.324 -1.452 -4.146 0.00 0.00 +0.188 C BRANCH 19 20 ATOM 20 O LIG 1 -4.512 -0.864 -2.847 0.00 0.00 -0.375 OA BRANCH 20 21 ATOM 21 C LIG 1 -5.726 -0.105 -2.779 0.00 0.00 +0.188 C BRANCH 21 22 ATOM 22 C LIG 1 -5.864 0.516 -1.388 0.00 0.00 +0.188 C BRANCH 22 23 ATOM 23 O LIG 1 -4.939 1.601 -1.264 0.00 0.00 -0.375 OA BRANCH 23 24 ATOM 24 C LIG 1 -4.850 2.148 0.054 0.00 0.00 +0.188 C BRANCH 24 25 ATOM 25 C LIG 1 -6.147 2.764 0.583 0.00 0.00 +0.188 C BRANCH 25 26 ATOM 26 O LIG 1 -6.601 3.748 -0.350 0.00 0.00 -0.376 OA BRANCH 26 27 ATOM 27 C LIG 1 -7.792 4.414 0.090 0.00 0.00 +0.178 C BRANCH 27 28 ATOM 28 C LIG 1 -8.356 5.199 -1.091 0.00 0.00 +0.132 C BRANCH 28 31 ATOM 29 O LIG 1 -8.614 6.671 -3.477 0.00 0.00 -0.276 OA ATOM 30 C LIG 1 -7.547 6.688 -2.869 0.00 0.00 +0.213 C ATOM 31 N LIG 1 -7.355 6.092 -1.645 0.00 0.00 -0.313 N ATOM 32 H LIG 1 -6.403 5.917 -1.353 0.00 0.00 +0.149 HD BRANCH 30 33 ATOM 33 C LIG 1 -6.317 7.396 -3.418 0.00 0.00 +0.096 C BRANCH 33 34 ATOM 34 C LIG 1 -5.125 6.453 -3.603 0.00 0.00 +0.009 C BRANCH 34 35 ATOM 35 C LIG 1 -3.979 7.141 -4.348 0.00 0.00 +0.002 C BRANCH 35 36 ATOM 36 C LIG 1 -2.688 6.304 -4.420 0.00 0.00 +0.016 C BRANCH 36 37 ATOM 37 C LIG 1 -2.004 6.028 -3.072 0.00 0.00 +0.069 C ATOM 38 C LIG 1 -0.752 5.152 -3.183 0.00 0.00 +0.108 C ATOM 39 C LIG 1 0.175 5.447 -1.997 0.00 0.00 +0.105 C ATOM 40 N LIG 1 1.456 5.032 -2.527 0.00 0.00 -0.294 N ATOM 41 H LIG 1 2.334 5.010 -2.029 0.00 0.00 +0.151 HD ATOM 42 C LIG 1 1.440 5.080 -3.915 0.00 0.00 +0.300 C ATOM 43 O LIG 1 2.390 4.891 -4.648 0.00 0.00 -0.253 OA ATOM 44 C LIG 1 0.147 6.955 -1.746 0.00 0.00 +0.093 C ATOM 45 N LIG 1 0.134 5.340 -4.315 0.00 0.00 -0.294 N ATOM 46 H LIG 1 -0.104 5.105 -5.271 0.00 0.00 +0.151 HD ATOM 47 S LIG 1 -1.507 7.542 -2.167 0.00 0.00 -0.154 S ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 48 ATOM 48 C LIG 1 -1.415 -1.446 7.141 0.00 0.00 +0.188 C BRANCH 48 49 ATOM 49 O LIG 1 -0.773 -0.336 6.510 0.00 0.00 -0.375 OA BRANCH 49 50 ATOM 50 C LIG 1 0.530 -0.106 7.039 0.00 0.00 +0.188 C BRANCH 50 51 ATOM 51 C LIG 1 1.080 1.204 6.496 0.00 0.00 +0.188 C BRANCH 51 52 ATOM 52 O LIG 1 2.452 1.390 6.849 0.00 0.00 -0.376 OA BRANCH 52 53 ATOM 53 C LIG 1 3.374 0.780 5.947 0.00 0.00 +0.178 C BRANCH 53 54 ATOM 54 C LIG 1 3.652 1.640 4.712 0.00 0.00 +0.132 C BRANCH 54 55 ATOM 55 N LIG 1 4.680 1.054 3.862 0.00 0.00 -0.309 N ATOM 56 H LIG 1 4.822 0.052 3.922 0.00 0.00 +0.149 HD ATOM 57 C LIG 1 5.173 1.738 2.765 0.00 0.00 +0.244 C ATOM 58 O LIG 1 4.832 2.874 2.460 0.00 0.00 -0.270 OA BRANCH 57 59 ATOM 59 C LIG 1 6.106 0.969 1.901 0.00 0.00 +0.037 A ATOM 60 C LIG 1 6.979 0.025 2.435 0.00 0.00 +0.015 A ATOM 61 C LIG 1 7.772 -0.750 1.586 0.00 0.00 +0.024 A ATOM 62 C LIG 1 7.689 -0.600 0.198 0.00 0.00 +0.034 A ATOM 63 C LIG 1 6.861 0.398 -0.331 0.00 0.00 +0.024 A ATOM 64 C LIG 1 6.080 1.183 0.518 0.00 0.00 +0.015 A BRANCH 62 65 ATOM 65 N LIG 1 8.291 -1.503 -0.713 0.00 0.00 -0.282 N ATOM 66 H LIG 1 7.891 -1.466 -1.644 0.00 0.00 +0.155 HD ATOM 67 C LIG 1 8.896 -2.687 -0.324 0.00 0.00 +0.248 C ATOM 68 O LIG 1 9.733 -2.799 0.560 0.00 0.00 -0.270 OA BRANCH 67 69 ATOM 69 C LIG 1 8.262 -3.905 -0.907 0.00 0.00 +0.037 A ATOM 70 C LIG 1 7.994 -4.955 -0.020 0.00 0.00 +0.013 A ATOM 71 C LIG 1 7.087 -5.951 -0.377 0.00 0.00 +0.006 A ATOM 72 C LIG 1 6.433 -5.901 -1.617 0.00 0.00 -0.030 A ATOM 73 C LIG 1 6.832 -4.938 -2.556 0.00 0.00 +0.006 A ATOM 74 C LIG 1 7.743 -3.939 -2.207 0.00 0.00 +0.013 A BRANCH 72 75 ATOM 75 C LIG 1 5.159 -6.712 -1.815 0.00 0.00 +0.143 C BRANCH 75 76 ATOM 76 N LIG 1 4.016 -5.927 -1.327 0.00 0.00 -0.290 N ATOM 77 C LIG 1 3.835 -5.877 0.059 0.00 0.00 +0.247 C ATOM 78 O LIG 1 4.144 -6.787 0.820 0.00 0.00 -0.270 OA BRANCH 77 79 ATOM 79 C LIG 1 3.368 -4.599 0.647 0.00 0.00 +0.040 A ATOM 80 C LIG 1 2.255 -4.573 1.488 0.00 0.00 +0.060 A ATOM 81 C LIG 1 1.854 -3.361 2.055 0.00 0.00 +0.143 A ATOM 82 O LIG 1 0.742 -3.411 2.846 0.00 0.00 -0.481 OA ATOM 83 C LIG 1 0.309 -2.180 3.396 0.00 0.00 +0.325 C ATOM 84 C LIG 1 0.955 -0.864 2.979 0.00 0.00 +0.255 C ATOM 85 N LIG 1 2.144 -0.970 2.316 0.00 0.00 -0.280 N ATOM 86 H LIG 1 2.584 -0.100 2.037 0.00 0.00 +0.155 HD ATOM 87 O LIG 1 0.490 0.245 3.247 0.00 0.00 -0.272 OA ATOM 88 C LIG 1 2.575 -2.191 1.799 0.00 0.00 +0.076 A ATOM 89 C LIG 1 3.705 -2.219 0.976 0.00 0.00 +0.028 A ATOM 90 C LIG 1 4.107 -3.429 0.410 0.00 0.00 +0.015 A ENDBRANCH 77 79 BRANCH 76 91 ATOM 91 C LIG 1 3.408 -4.994 -2.248 0.00 0.00 +0.077 C ATOM 92 C LIG 1 2.657 -5.493 -3.461 0.00 0.00 +0.024 C ATOM 93 C LIG 1 1.910 -4.854 -2.329 0.00 0.00 +0.024 C ENDBRANCH 76 91 ENDBRANCH 75 76 ENDBRANCH 72 75 ENDBRANCH 67 69 ENDBRANCH 62 65 ENDBRANCH 57 59 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 1 48 TORSDOF 48