REMARK Name = BDB044292 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.355 0.273 0.439 0.00 0.00 +0.165 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -2.665 -0.318 0.152 0.00 0.00 -0.301 N ATOM 3 H LIG 1 -2.679 -1.004 -0.599 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -3.837 0.330 0.490 0.00 0.00 +0.243 C ATOM 5 O LIG 1 -3.829 1.319 1.220 0.00 0.00 -0.273 OA BRANCH 4 6 ATOM 6 C LIG 1 -5.144 -0.364 0.010 0.00 0.00 +0.208 C BRANCH 6 7 ATOM 7 C LIG 1 -5.174 -0.440 -1.529 0.00 0.00 +0.076 C BRANCH 7 8 ATOM 8 C LIG 1 -6.268 -1.361 -2.033 0.00 0.00 -0.044 A ATOM 9 C LIG 1 -6.072 -2.748 -2.076 0.00 0.00 +0.004 A ATOM 10 C LIG 1 -7.091 -3.592 -2.520 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -8.315 -3.059 -2.923 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -8.520 -1.680 -2.882 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -7.504 -0.835 -2.433 0.00 0.00 +0.004 A ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 O LIG 1 -6.359 0.271 0.419 0.00 0.00 -0.365 OA BRANCH 14 15 ATOM 15 C LIG 1 -6.553 0.332 1.834 0.00 0.00 +0.183 C BRANCH 15 16 ATOM 16 C LIG 1 -7.866 -0.343 2.259 0.00 0.00 +0.102 C ATOM 17 N LIG 1 -9.085 0.090 1.567 0.00 0.00 -0.295 N ATOM 18 C LIG 1 -9.481 1.412 1.523 0.00 0.00 +0.237 C ATOM 19 O LIG 1 -8.801 2.326 2.010 0.00 0.00 -0.274 OA ATOM 20 C LIG 1 -9.878 -1.063 1.146 0.00 0.00 +0.108 C ATOM 21 C LIG 1 -9.298 -2.230 1.925 0.00 0.00 +0.021 C ATOM 22 C LIG 1 -7.828 -1.860 2.013 0.00 0.00 +0.026 C BRANCH 18 23 ATOM 23 C LIG 1 -10.790 1.753 0.774 0.00 0.00 +0.165 C BRANCH 23 24 ATOM 24 N LIG 1 -11.180 3.122 1.160 0.00 0.00 -0.304 N ATOM 25 H LIG 1 -10.391 3.762 1.172 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 -12.081 3.317 2.184 0.00 0.00 +0.211 C ATOM 27 O LIG 1 -12.787 2.430 2.654 0.00 0.00 -0.276 OA ATOM 28 C LIG 1 -12.133 4.736 2.684 0.00 0.00 +0.109 C ENDBRANCH 23 24 BRANCH 23 29 ATOM 29 C LIG 1 -10.573 1.667 -0.742 0.00 0.00 +0.086 C BRANCH 29 30 ATOM 30 C LIG 1 -11.853 1.408 -1.463 0.00 0.00 +0.038 A ATOM 31 N LIG 1 -12.905 2.291 -1.476 0.00 0.00 -0.348 N ATOM 32 H LIG 1 -12.938 3.185 -1.004 0.00 0.00 +0.166 HD ATOM 33 C LIG 1 -13.919 1.720 -2.189 0.00 0.00 +0.196 A ATOM 34 N LIG 1 -13.582 0.533 -2.643 0.00 0.00 -0.244 NA ATOM 35 C LIG 1 -12.302 0.329 -2.196 0.00 0.00 +0.133 A ENDBRANCH 29 30 ENDBRANCH 23 29 ENDBRANCH 18 23 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 6 14 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 38 ATOM 36 N LIG 1 0.374 1.577 -0.715 0.00 0.00 -0.314 N ATOM 37 H LIG 1 0.605 1.897 0.223 0.00 0.00 +0.149 HD ATOM 38 C LIG 1 -0.735 0.771 -0.882 0.00 0.00 +0.234 C ATOM 39 O LIG 1 -1.181 0.447 -1.983 0.00 0.00 -0.274 OA BRANCH 36 40 ATOM 40 C LIG 1 1.079 2.185 -1.828 0.00 0.00 +0.107 C BRANCH 40 41 ATOM 41 C LIG 1 2.602 1.977 -1.759 0.00 0.00 +0.005 C ATOM 42 C LIG 1 3.213 2.804 -0.620 0.00 0.00 +0.009 C BRANCH 41 43 ATOM 43 C LIG 1 3.030 0.497 -1.607 0.00 0.00 +0.025 C BRANCH 43 44 ATOM 44 C LIG 1 2.495 -0.478 -2.675 0.00 0.00 +0.080 C BRANCH 44 45 ATOM 45 N LIG 1 3.006 -0.118 -4.010 0.00 0.00 -0.325 NA ATOM 46 H LIG 1 2.534 -0.695 -4.713 0.00 0.00 +0.119 HD ATOM 47 H LIG 1 2.731 0.838 -4.239 0.00 0.00 +0.119 HD ENDBRANCH 44 45 BRANCH 44 48 ATOM 48 C LIG 1 2.766 -1.984 -2.362 0.00 0.00 +0.140 C BRANCH 48 49 ATOM 49 O LIG 1 2.111 -2.382 -1.151 0.00 0.00 -0.390 OA ATOM 50 H LIG 1 2.718 -2.163 -0.412 0.00 0.00 +0.210 HD ENDBRANCH 48 49 BRANCH 48 51 ATOM 51 C LIG 1 4.232 -2.436 -2.389 0.00 0.00 +0.128 C BRANCH 51 54 ATOM 52 N LIG 1 6.371 -1.760 -1.488 0.00 0.00 -0.304 N ATOM 53 H LIG 1 6.666 -1.680 -2.459 0.00 0.00 +0.149 HD ATOM 54 C LIG 1 5.043 -1.952 -1.207 0.00 0.00 +0.216 C ATOM 55 O LIG 1 4.554 -1.809 -0.088 0.00 0.00 -0.276 OA BRANCH 52 56 ATOM 56 C LIG 1 7.322 -1.249 -0.495 0.00 0.00 +0.162 C BRANCH 56 57 ATOM 57 C LIG 1 8.416 -0.514 -1.311 0.00 0.00 +0.234 C ATOM 58 N LIG 1 9.318 0.234 -0.590 0.00 0.00 -0.301 N ATOM 59 H LIG 1 9.499 -0.042 0.368 0.00 0.00 +0.150 HD ATOM 60 O LIG 1 8.437 -0.545 -2.545 0.00 0.00 -0.274 OA BRANCH 58 61 ATOM 61 C LIG 1 10.444 0.892 -1.262 0.00 0.00 +0.186 C BRANCH 61 62 ATOM 62 C LIG 1 11.588 -0.102 -1.502 0.00 0.00 +0.328 C ATOM 63 O LIG 1 11.698 -1.193 -0.955 0.00 0.00 -0.249 OA BRANCH 62 64 ATOM 64 O LIG 1 12.481 0.416 -2.398 0.00 0.00 -0.467 OA ATOM 65 C LIG 1 13.586 -0.442 -2.679 0.00 0.00 +0.280 C ENDBRANCH 62 64 ENDBRANCH 61 62 BRANCH 61 66 ATOM 66 C LIG 1 10.940 2.122 -0.483 0.00 0.00 +0.069 C BRANCH 66 67 ATOM 67 C LIG 1 11.329 1.831 0.951 0.00 0.00 -0.045 A ATOM 68 C LIG 1 10.390 1.980 1.982 0.00 0.00 +0.004 A ATOM 69 C LIG 1 10.729 1.667 3.300 0.00 0.00 +0.000 A ATOM 70 C LIG 1 12.008 1.203 3.602 0.00 0.00 +0.000 A ATOM 71 C LIG 1 12.950 1.061 2.586 0.00 0.00 +0.000 A ATOM 72 C LIG 1 12.616 1.376 1.266 0.00 0.00 +0.004 A ENDBRANCH 66 67 ENDBRANCH 61 66 ENDBRANCH 58 61 ENDBRANCH 56 57 BRANCH 56 73 ATOM 73 C LIG 1 7.793 -2.386 0.446 0.00 0.00 +0.015 C ATOM 74 C LIG 1 8.713 -3.387 -0.263 0.00 0.00 +0.010 C BRANCH 73 76 ATOM 75 C LIG 1 8.285 -2.835 2.906 0.00 0.00 +0.004 C ATOM 76 C LIG 1 8.435 -1.857 1.745 0.00 0.00 +0.002 C ENDBRANCH 73 76 ENDBRANCH 56 73 ENDBRANCH 52 56 ENDBRANCH 51 54 ENDBRANCH 48 51 ENDBRANCH 44 48 ENDBRANCH 43 44 ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 36 40 ENDBRANCH 1 38 BRANCH 1 77 ATOM 77 C LIG 1 -0.435 -0.753 1.125 0.00 0.00 +0.086 C BRANCH 77 78 ATOM 78 C LIG 1 0.288 -0.175 2.296 0.00 0.00 +0.038 A ATOM 79 N LIG 1 -0.357 0.268 3.426 0.00 0.00 -0.348 N ATOM 80 H LIG 1 -1.357 0.267 3.592 0.00 0.00 +0.166 HD ATOM 81 C LIG 1 0.602 0.718 4.294 0.00 0.00 +0.196 A ATOM 82 N LIG 1 1.806 0.598 3.789 0.00 0.00 -0.244 NA ATOM 83 C LIG 1 1.625 0.024 2.556 0.00 0.00 +0.133 A ENDBRANCH 77 78 ENDBRANCH 1 77 TORSDOF 32