REMARK Name = BDB054085 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.741 -2.359 0.026 0.00 0.00 +0.159 C ATOM 2 C LIG 1 0.610 -3.520 1.043 0.00 0.00 +0.237 C ATOM 3 O LIG 1 1.487 -4.384 1.131 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -0.438 -3.476 1.941 0.00 0.00 -0.288 N ATOM 5 C LIG 1 -1.669 -2.681 1.831 0.00 0.00 +0.162 C ATOM 6 C LIG 1 -2.637 -3.364 2.810 0.00 0.00 +0.033 C ATOM 7 C LIG 1 -1.714 -4.013 3.834 0.00 0.00 +0.021 C ATOM 8 C LIG 1 -1.455 -1.191 2.203 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -0.367 -0.758 2.587 0.00 0.00 -0.274 OA ATOM 10 N LIG 1 -2.495 -0.306 2.085 0.00 0.00 -0.302 N ATOM 11 H LIG 1 -2.183 0.639 2.274 0.00 0.00 +0.150 HD ATOM 12 C LIG 1 -3.700 -0.486 1.269 0.00 0.00 +0.163 C ATOM 13 C LIG 1 -3.471 0.084 -0.145 0.00 0.00 +0.234 C ATOM 14 O LIG 1 -3.476 -0.679 -1.119 0.00 0.00 -0.274 OA ATOM 15 N LIG 1 -3.208 1.397 -0.392 0.00 0.00 -0.302 N ATOM 16 H LIG 1 -3.207 1.565 -1.394 0.00 0.00 +0.150 HD ATOM 17 C LIG 1 -3.350 2.595 0.439 0.00 0.00 +0.169 C ATOM 18 C LIG 1 -2.356 3.713 0.074 0.00 0.00 +0.112 C ATOM 19 S LIG 1 -0.631 3.131 0.097 0.00 0.00 -0.091 S ATOM 20 S LIG 1 0.440 4.882 -0.076 0.00 0.00 -0.091 S ATOM 21 C LIG 1 0.367 5.359 -1.858 0.00 0.00 +0.109 C ATOM 22 C LIG 1 1.056 4.424 -2.876 0.00 0.00 +0.149 C ATOM 23 C LIG 1 2.594 4.393 -2.679 0.00 0.00 +0.234 C ATOM 24 O LIG 1 3.153 5.418 -2.262 0.00 0.00 -0.274 OA ATOM 25 N LIG 1 3.370 3.315 -3.066 0.00 0.00 -0.289 N ATOM 26 C LIG 1 2.953 1.983 -3.535 0.00 0.00 +0.162 C ATOM 27 C LIG 1 4.258 1.315 -3.995 0.00 0.00 +0.033 C ATOM 28 C LIG 1 5.172 2.483 -4.327 0.00 0.00 +0.021 C ATOM 29 C LIG 1 2.252 1.032 -2.537 0.00 0.00 +0.234 C ATOM 30 O LIG 1 1.454 0.175 -2.946 0.00 0.00 -0.274 OA ATOM 31 N LIG 1 2.520 0.992 -1.203 0.00 0.00 -0.302 N ATOM 32 H LIG 1 1.964 0.298 -0.714 0.00 0.00 +0.150 HD ATOM 33 C LIG 1 3.576 1.622 -0.415 0.00 0.00 +0.159 C ATOM 34 C LIG 1 4.892 0.810 -0.380 0.00 0.00 +0.234 C ATOM 35 O LIG 1 5.978 1.397 -0.465 0.00 0.00 -0.274 OA ATOM 36 N LIG 1 4.949 -0.526 -0.123 0.00 0.00 -0.302 N ATOM 37 H LIG 1 5.915 -0.831 -0.118 0.00 0.00 +0.150 HD ATOM 38 C LIG 1 3.945 -1.589 -0.293 0.00 0.00 +0.163 C ATOM 39 C LIG 1 2.987 -1.600 0.909 0.00 0.00 +0.234 C ATOM 40 O LIG 1 3.384 -1.653 2.076 0.00 0.00 -0.274 OA ATOM 41 C LIG 1 4.799 3.513 -3.278 0.00 0.00 +0.108 C ATOM 42 C LIG 1 -0.538 -4.470 2.992 0.00 0.00 +0.109 C ATOM 43 N LIG 1 1.649 -1.372 0.664 0.00 0.00 -0.302 N ATOM 44 H LIG 1 1.238 -1.103 1.563 0.00 0.00 +0.150 HD ENDROOT BRANCH 17 45 ATOM 45 C LIG 1 -4.749 3.192 0.191 0.00 0.00 +0.235 C ATOM 46 N LIG 1 -5.237 3.983 1.208 0.00 0.00 -0.305 N ATOM 47 H LIG 1 -4.784 4.041 2.121 0.00 0.00 +0.149 HD ATOM 48 O LIG 1 -5.359 3.038 -0.866 0.00 0.00 -0.274 OA BRANCH 46 49 ATOM 49 C LIG 1 -6.537 4.616 1.096 0.00 0.00 +0.199 C BRANCH 49 50 ATOM 50 C LIG 1 -6.794 5.487 2.321 0.00 0.00 +0.228 C ATOM 51 O LIG 1 -6.048 5.501 3.299 0.00 0.00 -0.274 OA ATOM 52 N LIG 1 -7.932 6.237 2.283 0.00 0.00 -0.328 N ATOM 53 H LIG 1 -8.119 6.845 3.070 0.00 0.00 +0.145 HD ATOM 54 H LIG 1 -8.509 6.324 1.457 0.00 0.00 +0.145 HD ENDBRANCH 49 50 ENDBRANCH 46 49 ENDBRANCH 17 45 BRANCH 22 55 ATOM 55 N LIG 1 0.393 3.119 -2.960 0.00 0.00 -0.319 NA ATOM 56 H LIG 1 0.334 2.729 -2.015 0.00 0.00 +0.119 HD ATOM 57 H LIG 1 -0.570 3.240 -3.259 0.00 0.00 +0.119 HD ENDBRANCH 22 55 BRANCH 33 58 ATOM 58 C LIG 1 3.067 1.884 1.004 0.00 0.00 +0.033 C BRANCH 58 59 ATOM 59 C LIG 1 3.966 2.823 1.807 0.00 0.00 +0.026 C BRANCH 59 60 ATOM 60 C LIG 1 3.420 3.119 3.212 0.00 0.00 +0.145 C BRANCH 60 61 ATOM 61 N LIG 1 2.919 1.912 3.863 0.00 0.00 -0.253 NA ATOM 62 C LIG 1 3.742 1.014 4.250 0.00 0.00 +0.188 C BRANCH 62 63 ATOM 63 N LIG 1 3.261 -0.164 4.709 0.00 0.00 -0.370 N ATOM 64 H LIG 1 2.248 -0.167 4.595 0.00 0.00 +0.159 HD ATOM 65 H LIG 1 3.614 -0.929 4.126 0.00 0.00 +0.159 HD ENDBRANCH 62 63 BRANCH 62 66 ATOM 66 N LIG 1 5.090 0.992 4.223 0.00 0.00 -0.370 N ATOM 67 H LIG 1 5.483 0.461 4.991 0.00 0.00 +0.159 HD ATOM 68 H LIG 1 5.520 1.902 4.132 0.00 0.00 +0.159 HD ENDBRANCH 62 66 ENDBRANCH 60 61 ENDBRANCH 59 60 ENDBRANCH 58 59 ENDBRANCH 33 58 BRANCH 12 69 ATOM 69 C LIG 1 -4.973 0.007 1.964 0.00 0.00 +0.069 C BRANCH 69 70 ATOM 70 C LIG 1 -6.219 -0.520 1.312 0.00 0.00 -0.020 A ATOM 71 C LIG 1 -6.829 -1.801 1.523 0.00 0.00 +0.003 A ATOM 72 C LIG 1 -7.929 -1.887 0.670 0.00 0.00 +0.047 A ATOM 73 C LIG 1 -8.751 -3.017 0.601 0.00 0.00 +0.026 A ATOM 74 C LIG 1 -8.435 -4.101 1.425 0.00 0.00 +0.002 A ATOM 75 C LIG 1 -7.344 -4.049 2.286 0.00 0.00 +0.001 A ATOM 76 N LIG 1 -7.998 -0.703 -0.024 0.00 0.00 -0.360 N ATOM 77 H LIG 1 -8.699 -0.483 -0.719 0.00 0.00 +0.165 HD ATOM 78 C LIG 1 -6.539 -2.906 2.348 0.00 0.00 +0.010 A ATOM 79 C LIG 1 -6.984 0.131 0.364 0.00 0.00 +0.087 A ENDBRANCH 69 70 ENDBRANCH 12 69 BRANCH 38 80 ATOM 80 C LIG 1 4.624 -2.969 -0.386 0.00 0.00 +0.067 C BRANCH 80 81 ATOM 81 C LIG 1 5.476 -3.118 -1.632 0.00 0.00 -0.045 A ATOM 82 C LIG 1 6.856 -3.345 -1.518 0.00 0.00 +0.004 A ATOM 83 C LIG 1 7.653 -3.450 -2.659 0.00 0.00 +0.000 A ATOM 84 C LIG 1 7.079 -3.344 -3.924 0.00 0.00 +0.000 A ATOM 85 C LIG 1 5.707 -3.136 -4.051 0.00 0.00 +0.000 A ATOM 86 C LIG 1 4.908 -3.025 -2.911 0.00 0.00 +0.004 A ENDBRANCH 80 81 ENDBRANCH 38 80 BRANCH 1 87 ATOM 87 C LIG 1 1.123 -2.850 -1.371 0.00 0.00 +0.034 C BRANCH 87 89 ATOM 88 C LIG 1 -0.602 -4.723 -1.689 0.00 0.00 +0.007 C ATOM 89 C LIG 1 -0.070 -3.384 -2.198 0.00 0.00 -0.015 C ATOM 90 C LIG 1 0.346 -3.530 -3.663 0.00 0.00 +0.007 C ENDBRANCH 87 89 ENDBRANCH 1 87 TORSDOF 16