REMARK Name = BDB044090 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.480 2.596 0.718 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.792 2.653 -0.192 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.913 2.298 0.805 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -2.156 1.530 1.421 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -2.450 3.326 -1.163 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -4.257 2.244 0.041 0.00 0.00 +0.163 C BRANCH 6 8 ATOM 7 C LIG 1 -5.380 -0.005 -0.436 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -4.381 0.779 0.062 0.00 0.00 -0.302 N ATOM 9 H LIG 1 -3.688 0.232 0.564 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 -5.306 -1.220 -0.235 0.00 0.00 -0.274 OA BRANCH 7 13 ATOM 11 C LIG 1 -8.524 -0.500 -0.428 0.00 0.00 +0.237 C ATOM 12 N LIG 1 -7.666 -0.235 -1.469 0.00 0.00 -0.288 N ATOM 13 C LIG 1 -6.493 0.634 -1.294 0.00 0.00 +0.162 C ATOM 14 C LIG 1 -5.992 0.862 -2.729 0.00 0.00 +0.033 C ATOM 15 C LIG 1 -6.422 -0.403 -3.457 0.00 0.00 +0.021 C ATOM 16 C LIG 1 -7.775 -0.710 -2.836 0.00 0.00 +0.109 C ATOM 17 O LIG 1 -8.263 -0.153 0.732 0.00 0.00 -0.274 OA BRANCH 11 18 ATOM 18 C LIG 1 -9.881 -1.170 -0.738 0.00 0.00 +0.165 C BRANCH 18 21 ATOM 19 C LIG 1 -10.997 -3.752 1.829 0.00 0.00 +0.109 C ATOM 20 C LIG 1 -10.828 -3.133 0.470 0.00 0.00 +0.211 C ATOM 21 N LIG 1 -10.284 -1.877 0.483 0.00 0.00 -0.304 N ATOM 22 H LIG 1 -9.854 -1.528 1.331 0.00 0.00 +0.149 HD ATOM 23 O LIG 1 -11.184 -3.701 -0.563 0.00 0.00 -0.276 OA ENDBRANCH 18 21 BRANCH 18 24 ATOM 24 C LIG 1 -10.864 -0.048 -1.124 0.00 0.00 +0.086 C BRANCH 24 25 ATOM 25 C LIG 1 -12.263 -0.448 -1.483 0.00 0.00 +0.038 A ATOM 26 N LIG 1 -12.702 -1.735 -1.716 0.00 0.00 -0.348 N ATOM 27 H LIG 1 -12.163 -2.595 -1.651 0.00 0.00 +0.166 HD ATOM 28 C LIG 1 -14.034 -1.666 -2.015 0.00 0.00 +0.196 A ATOM 29 N LIG 1 -14.484 -0.430 -1.981 0.00 0.00 -0.244 NA ATOM 30 C LIG 1 -13.395 0.329 -1.656 0.00 0.00 +0.133 A ENDBRANCH 24 25 ENDBRANCH 18 24 ENDBRANCH 11 18 ENDBRANCH 7 13 ENDBRANCH 6 8 BRANCH 6 31 ATOM 31 C LIG 1 -4.751 2.899 1.351 0.00 0.00 +0.067 C BRANCH 31 32 ATOM 32 C LIG 1 -6.186 3.361 1.279 0.00 0.00 -0.045 A ATOM 33 C LIG 1 -6.507 4.564 0.630 0.00 0.00 +0.004 A ATOM 34 C LIG 1 -7.834 4.987 0.540 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -8.849 4.217 1.107 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -8.536 3.028 1.764 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -7.212 2.602 1.850 0.00 0.00 +0.004 A ENDBRANCH 31 32 ENDBRANCH 6 31 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 38 ATOM 38 C LIG 1 0.320 1.341 0.296 0.00 0.00 +0.234 C ATOM 39 N LIG 1 1.604 1.615 -0.124 0.00 0.00 -0.308 N ATOM 40 H LIG 1 1.905 2.576 -0.257 0.00 0.00 +0.149 HD ATOM 41 O LIG 1 -0.133 0.201 0.390 0.00 0.00 -0.274 OA BRANCH 39 42 ATOM 42 C LIG 1 2.594 0.616 -0.525 0.00 0.00 +0.102 C BRANCH 42 43 ATOM 43 C LIG 1 2.719 0.589 -2.067 0.00 0.00 +0.028 C BRANCH 43 44 ATOM 44 C LIG 1 1.547 -0.092 -2.811 0.00 0.00 -0.009 C ATOM 45 C LIG 1 1.327 -1.560 -2.415 0.00 0.00 +0.003 C ATOM 46 C LIG 1 2.525 -2.447 -2.754 0.00 0.00 +0.000 C ATOM 47 C LIG 1 3.194 -2.075 -4.079 0.00 0.00 +0.000 C ATOM 48 C LIG 1 2.277 -1.277 -4.996 0.00 0.00 +0.000 C ATOM 49 C LIG 1 1.754 0.008 -4.338 0.00 0.00 +0.003 C ENDBRANCH 43 44 ENDBRANCH 42 43 BRANCH 42 50 ATOM 50 C LIG 1 3.959 0.977 0.115 0.00 0.00 +0.143 C BRANCH 50 51 ATOM 51 O LIG 1 4.252 2.351 -0.183 0.00 0.00 -0.389 OA ATOM 52 H LIG 1 5.065 2.594 0.311 0.00 0.00 +0.210 HD ENDBRANCH 50 51 BRANCH 50 53 ATOM 53 C LIG 1 3.937 0.782 1.638 0.00 0.00 +0.129 C BRANCH 53 54 ATOM 54 C LIG 1 5.337 0.412 2.088 0.00 0.00 +0.216 C ATOM 55 N LIG 1 5.625 -0.927 1.978 0.00 0.00 -0.304 N ATOM 56 H LIG 1 5.036 -1.469 1.356 0.00 0.00 +0.149 HD ATOM 57 O LIG 1 6.138 1.260 2.467 0.00 0.00 -0.276 OA BRANCH 55 58 ATOM 58 C LIG 1 7.008 -1.420 2.057 0.00 0.00 +0.159 C BRANCH 58 59 ATOM 59 C LIG 1 7.446 -1.623 0.589 0.00 0.00 +0.234 C ATOM 60 N LIG 1 8.800 -1.724 0.394 0.00 0.00 -0.302 N ATOM 61 H LIG 1 9.446 -1.543 1.153 0.00 0.00 +0.150 HD ATOM 62 O LIG 1 6.638 -1.715 -0.338 0.00 0.00 -0.274 OA BRANCH 60 63 ATOM 63 C LIG 1 9.391 -1.949 -0.917 0.00 0.00 +0.163 C BRANCH 63 64 ATOM 64 C LIG 1 10.758 -2.628 -0.731 0.00 0.00 +0.231 C ATOM 65 O LIG 1 11.303 -2.770 0.362 0.00 0.00 -0.274 OA ATOM 66 N LIG 1 11.366 -3.090 -1.865 0.00 0.00 -0.328 N ATOM 67 H LIG 1 10.838 -3.266 -2.710 0.00 0.00 +0.145 HD ATOM 68 H LIG 1 12.214 -3.628 -1.724 0.00 0.00 +0.145 HD ENDBRANCH 63 64 BRANCH 63 69 ATOM 69 C LIG 1 9.486 -0.668 -1.763 0.00 0.00 +0.067 C BRANCH 69 70 ATOM 70 C LIG 1 10.299 0.442 -1.135 0.00 0.00 -0.045 A ATOM 71 C LIG 1 9.693 1.377 -0.281 0.00 0.00 +0.004 A ATOM 72 C LIG 1 10.454 2.386 0.310 0.00 0.00 +0.000 A ATOM 73 C LIG 1 11.821 2.477 0.048 0.00 0.00 +0.000 A ATOM 74 C LIG 1 12.428 1.551 -0.793 0.00 0.00 +0.000 A ATOM 75 C LIG 1 11.674 0.540 -1.383 0.00 0.00 +0.004 A ENDBRANCH 69 70 ENDBRANCH 63 69 ENDBRANCH 60 63 ENDBRANCH 58 59 BRANCH 58 76 ATOM 76 C LIG 1 7.021 -2.733 2.853 0.00 0.00 +0.034 C BRANCH 76 77 ATOM 77 C LIG 1 8.406 -3.324 3.194 0.00 0.00 -0.015 C ATOM 78 C LIG 1 9.269 -2.366 4.019 0.00 0.00 +0.007 C ATOM 79 C LIG 1 8.224 -4.630 3.971 0.00 0.00 +0.007 C ENDBRANCH 76 77 ENDBRANCH 58 76 ENDBRANCH 55 58 ENDBRANCH 53 54 ENDBRANCH 50 53 ENDBRANCH 42 50 ENDBRANCH 39 42 ENDBRANCH 1 38 BRANCH 1 80 ATOM 80 C LIG 1 0.062 3.180 2.040 0.00 0.00 +0.086 C BRANCH 80 81 ATOM 81 C LIG 1 -0.281 2.390 3.263 0.00 0.00 +0.038 A ATOM 82 N LIG 1 -0.926 2.936 4.348 0.00 0.00 -0.348 N ATOM 83 H LIG 1 -1.244 3.890 4.442 0.00 0.00 +0.166 HD ATOM 84 C LIG 1 -1.067 1.959 5.291 0.00 0.00 +0.196 A ATOM 85 N LIG 1 -0.557 0.823 4.874 0.00 0.00 -0.244 NA ATOM 86 C LIG 1 -0.062 1.077 3.622 0.00 0.00 +0.133 A ENDBRANCH 80 81 ENDBRANCH 1 80 TORSDOF 28