REMARK Name = BDB013790 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.658 1.936 0.527 0.00 0.00 +0.037 A ATOM 2 C LIG 1 -0.913 2.172 1.689 0.00 0.00 +0.014 A ATOM 3 C LIG 1 0.312 2.845 1.604 0.00 0.00 +0.014 A ATOM 4 C LIG 1 0.807 3.228 0.354 0.00 0.00 +0.037 A ATOM 5 C LIG 1 0.085 2.952 -0.813 0.00 0.00 +0.014 A ATOM 6 C LIG 1 -1.148 2.298 -0.728 0.00 0.00 +0.014 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 2.042 4.018 0.260 0.00 0.00 +0.244 C ATOM 8 N LIG 1 3.161 3.451 -0.293 0.00 0.00 -0.307 N ATOM 9 H LIG 1 3.931 4.112 -0.283 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 2.036 5.188 0.626 0.00 0.00 -0.270 OA BRANCH 8 11 ATOM 11 C LIG 1 3.498 2.034 -0.279 0.00 0.00 +0.093 C ATOM 12 C LIG 1 3.961 1.541 1.095 0.00 0.00 +0.131 C ATOM 13 N LIG 1 4.849 0.420 0.818 0.00 0.00 -0.287 N ATOM 14 C LIG 1 4.881 -0.672 1.679 0.00 0.00 +0.237 C ATOM 15 O LIG 1 4.140 -0.707 2.658 0.00 0.00 -0.274 OA ATOM 16 C LIG 1 5.295 0.443 -0.581 0.00 0.00 +0.164 C ATOM 17 C LIG 1 4.701 1.734 -1.167 0.00 0.00 +0.055 C BRANCH 16 18 ATOM 18 C LIG 1 6.821 0.494 -0.775 0.00 0.00 +0.234 C ATOM 19 N LIG 1 7.231 0.253 -2.066 0.00 0.00 -0.307 N ATOM 20 H LIG 1 6.568 0.004 -2.787 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 7.606 0.719 0.142 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 8.642 0.208 -2.434 0.00 0.00 +0.103 C ATOM 23 C LIG 1 8.908 -1.048 -3.242 0.00 0.00 -0.024 A ATOM 24 C LIG 1 9.144 -0.998 -4.631 0.00 0.00 -0.042 A ATOM 25 C LIG 1 9.386 -2.190 -5.334 0.00 0.00 +0.004 A ATOM 26 C LIG 1 9.357 -3.423 -4.682 0.00 0.00 +0.000 A ATOM 27 C LIG 1 9.102 -3.477 -3.316 0.00 0.00 +0.000 A ATOM 28 C LIG 1 9.219 0.320 -5.367 0.00 0.00 +0.035 C ATOM 29 C LIG 1 8.559 1.476 -4.617 0.00 0.00 +0.007 C ATOM 30 C LIG 1 8.895 -2.294 -2.596 0.00 0.00 +0.006 A ATOM 31 C LIG 1 9.035 1.495 -3.172 0.00 0.00 +0.027 C ENDBRANCH 19 22 ENDBRANCH 16 18 BRANCH 14 32 ATOM 32 C LIG 1 5.943 -1.777 1.412 0.00 0.00 +0.164 C BRANCH 32 33 ATOM 33 C LIG 1 5.518 -3.263 1.690 0.00 0.00 -0.011 C ATOM 34 C LIG 1 6.677 -4.201 1.286 0.00 0.00 +0.013 C ATOM 35 C LIG 1 5.123 -3.615 3.134 0.00 0.00 +0.013 C ATOM 36 C LIG 1 4.298 -3.599 0.784 0.00 0.00 +0.013 C ENDBRANCH 32 33 BRANCH 32 37 ATOM 37 N LIG 1 7.242 -1.307 1.910 0.00 0.00 -0.302 N ATOM 38 H LIG 1 7.677 -0.594 1.322 0.00 0.00 +0.150 HD ATOM 39 C LIG 1 7.622 -1.202 3.230 0.00 0.00 +0.230 C ATOM 40 O LIG 1 6.950 -1.600 4.173 0.00 0.00 -0.274 OA BRANCH 39 41 ATOM 41 C LIG 1 8.977 -0.467 3.424 0.00 0.00 +0.137 C ATOM 42 C LIG 1 10.075 -1.021 2.516 0.00 0.00 +0.034 C BRANCH 41 43 ATOM 43 N LIG 1 9.373 -0.445 4.855 0.00 0.00 -0.309 NA ATOM 44 H LIG 1 8.525 -0.209 5.382 0.00 0.00 +0.122 HD ATOM 45 C LIG 1 9.862 -1.721 5.372 0.00 0.00 +0.101 C ENDBRANCH 41 43 ENDBRANCH 39 41 ENDBRANCH 32 37 ENDBRANCH 14 32 ENDBRANCH 8 11 ENDBRANCH 4 7 BRANCH 1 47 ATOM 46 N LIG 1 -4.073 1.829 -0.066 0.00 0.00 -0.295 N ATOM 47 C LIG 1 -2.991 1.281 0.640 0.00 0.00 +0.247 C ATOM 48 O LIG 1 -3.100 0.298 1.369 0.00 0.00 -0.270 OA BRANCH 46 49 ATOM 49 C LIG 1 -4.458 1.098 -1.289 0.00 0.00 +0.131 C BRANCH 49 52 ATOM 50 C LIG 1 -5.701 -1.579 -0.410 0.00 0.00 +0.237 C ATOM 51 N LIG 1 -6.452 -0.401 -0.554 0.00 0.00 -0.291 N ATOM 52 C LIG 1 -5.947 0.657 -1.465 0.00 0.00 +0.098 C ATOM 53 C LIG 1 -6.849 1.905 -1.439 0.00 0.00 +0.059 C ATOM 54 C LIG 1 -8.267 1.558 -1.777 0.00 0.00 -0.041 A ATOM 55 C LIG 1 -8.772 0.358 -1.271 0.00 0.00 -0.027 A ATOM 56 C LIG 1 -10.109 0.027 -1.534 0.00 0.00 +0.005 A ATOM 57 C LIG 1 -10.918 0.870 -2.298 0.00 0.00 +0.000 A ATOM 58 C LIG 1 -10.404 2.058 -2.801 0.00 0.00 +0.000 A ATOM 59 C LIG 1 -9.079 2.411 -2.536 0.00 0.00 +0.004 A ATOM 60 C LIG 1 -7.918 -0.534 -0.413 0.00 0.00 +0.143 C ATOM 61 O LIG 1 -4.702 -1.822 -1.102 0.00 0.00 -0.274 OA BRANCH 50 62 ATOM 62 C LIG 1 -6.145 -2.637 0.662 0.00 0.00 +0.164 C BRANCH 62 63 ATOM 63 C LIG 1 -5.584 -2.429 2.096 0.00 0.00 -0.011 C ATOM 64 C LIG 1 -6.218 -3.461 3.053 0.00 0.00 +0.013 C ATOM 65 C LIG 1 -4.062 -2.638 2.146 0.00 0.00 +0.013 C ATOM 66 C LIG 1 -5.931 -1.030 2.621 0.00 0.00 +0.013 C ENDBRANCH 62 63 BRANCH 62 68 ATOM 67 C LIG 1 -6.635 -4.849 -0.382 0.00 0.00 +0.230 C ATOM 68 N LIG 1 -5.735 -3.933 0.111 0.00 0.00 -0.302 N ATOM 69 H LIG 1 -4.798 -3.940 -0.279 0.00 0.00 +0.150 HD ATOM 70 O LIG 1 -7.850 -4.699 -0.274 0.00 0.00 -0.274 OA BRANCH 67 71 ATOM 71 C LIG 1 -5.991 -6.106 -1.025 0.00 0.00 +0.137 C ATOM 72 C LIG 1 -5.102 -5.751 -2.218 0.00 0.00 +0.034 C BRANCH 71 74 ATOM 73 C LIG 1 -7.753 -6.923 -2.568 0.00 0.00 +0.101 C ATOM 74 N LIG 1 -7.023 -7.136 -1.321 0.00 0.00 -0.309 NA ATOM 75 H LIG 1 -7.694 -7.114 -0.554 0.00 0.00 +0.122 HD ENDBRANCH 71 74 ENDBRANCH 67 71 ENDBRANCH 62 68 ENDBRANCH 50 62 ENDBRANCH 49 52 ENDBRANCH 46 49 BRANCH 46 76 ATOM 76 C LIG 1 -4.255 3.291 -0.018 0.00 0.00 +0.113 C BRANCH 76 77 ATOM 77 C LIG 1 -4.642 3.758 1.397 0.00 0.00 +0.054 C BRANCH 77 78 ATOM 78 C LIG 1 -4.736 5.268 1.487 0.00 0.00 -0.038 A ATOM 79 C LIG 1 -5.912 5.992 1.142 0.00 0.00 -0.015 A ATOM 80 C LIG 1 -5.892 7.409 1.217 0.00 0.00 -0.018 A ATOM 81 C LIG 1 -7.032 8.153 0.864 0.00 0.00 +0.008 A ATOM 82 C LIG 1 -8.204 7.522 0.447 0.00 0.00 +0.001 A ATOM 83 C LIG 1 -8.244 6.135 0.381 0.00 0.00 +0.001 A ATOM 84 C LIG 1 -4.733 8.066 1.643 0.00 0.00 +0.008 A ATOM 85 C LIG 1 -3.590 7.354 1.985 0.00 0.00 +0.001 A ATOM 86 C LIG 1 -7.117 5.383 0.721 0.00 0.00 +0.009 A ATOM 87 C LIG 1 -3.587 5.967 1.903 0.00 0.00 +0.004 A ENDBRANCH 77 78 ENDBRANCH 76 77 ENDBRANCH 46 76 ENDBRANCH 1 47 TORSDOF 20