REMARK Name = BDB064802 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.091 3.655 0.668 0.00 0.00 +0.187 C ATOM 2 C LIG 1 3.285 3.577 1.649 0.00 0.00 +0.236 C ATOM 3 O LIG 1 3.890 4.598 1.993 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 3.696 2.392 2.159 0.00 0.00 -0.305 N ATOM 5 H LIG 1 4.490 2.477 2.789 0.00 0.00 +0.149 HD ATOM 6 C LIG 1 3.234 1.059 1.822 0.00 0.00 +0.200 C ATOM 7 C LIG 1 3.651 0.081 2.918 0.00 0.00 +0.231 C ATOM 8 O LIG 1 2.976 -0.056 3.940 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 4.834 -0.590 2.827 0.00 0.00 -0.303 N ATOM 10 H LIG 1 5.036 -1.151 3.651 0.00 0.00 +0.149 HD ATOM 11 C LIG 1 5.857 -0.566 1.776 0.00 0.00 +0.159 C ATOM 12 C LIG 1 6.324 -2.023 1.611 0.00 0.00 +0.234 C ATOM 13 O LIG 1 7.270 -2.488 2.240 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 5.605 -2.865 0.803 0.00 0.00 -0.302 N ATOM 15 H LIG 1 5.979 -3.809 0.789 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 4.666 -2.499 -0.260 0.00 0.00 +0.159 C ATOM 17 C LIG 1 3.716 -3.661 -0.602 0.00 0.00 +0.233 C ATOM 18 O LIG 1 3.524 -4.028 -1.762 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 2.982 -4.230 0.396 0.00 0.00 -0.314 N ATOM 20 H LIG 1 2.294 -4.909 0.061 0.00 0.00 +0.149 HD ATOM 21 C LIG 1 2.896 -3.876 1.799 0.00 0.00 +0.104 C ATOM 22 C LIG 1 1.511 -4.153 2.373 0.00 0.00 +0.019 C ATOM 23 C LIG 1 0.484 -3.050 2.097 0.00 0.00 +0.003 C ATOM 24 C LIG 1 0.138 -2.721 0.640 0.00 0.00 +0.028 C ATOM 25 C LIG 1 -0.581 -3.838 -0.130 0.00 0.00 +0.138 C ATOM 26 C LIG 1 -1.269 -3.231 -1.377 0.00 0.00 +0.230 C ATOM 27 O LIG 1 -0.701 -3.218 -2.477 0.00 0.00 -0.274 OA ATOM 28 N LIG 1 -2.496 -2.642 -1.309 0.00 0.00 -0.302 N ATOM 29 H LIG 1 -2.781 -2.364 -2.241 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 -3.601 -2.920 -0.381 0.00 0.00 +0.163 C ATOM 31 C LIG 1 -3.360 -2.329 1.019 0.00 0.00 +0.234 C ATOM 32 O LIG 1 -2.981 -3.042 1.954 0.00 0.00 -0.274 OA ATOM 33 N LIG 1 -3.487 -1.003 1.277 0.00 0.00 -0.302 N ATOM 34 H LIG 1 -3.374 -0.833 2.278 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 -3.755 0.242 0.520 0.00 0.00 +0.169 C ATOM 36 C LIG 1 -4.330 1.244 1.564 0.00 0.00 +0.234 C ATOM 37 O LIG 1 -4.556 0.900 2.727 0.00 0.00 -0.274 OA ATOM 38 N LIG 1 -4.659 2.519 1.195 0.00 0.00 -0.302 N ATOM 39 H LIG 1 -5.093 2.970 2.006 0.00 0.00 +0.150 HD ATOM 40 C LIG 1 -3.772 3.470 0.503 0.00 0.00 +0.159 C ATOM 41 C LIG 1 -3.129 4.357 1.598 0.00 0.00 +0.234 C ATOM 42 O LIG 1 -3.703 4.542 2.674 0.00 0.00 -0.274 OA ATOM 43 N LIG 1 -1.986 5.053 1.347 0.00 0.00 -0.302 N ATOM 44 H LIG 1 -1.736 5.656 2.133 0.00 0.00 +0.150 HD ATOM 45 C LIG 1 -0.859 4.738 0.454 0.00 0.00 +0.159 C ATOM 46 C LIG 1 0.373 5.466 1.042 0.00 0.00 +0.234 C ATOM 47 O LIG 1 0.239 6.474 1.740 0.00 0.00 -0.274 OA ATOM 48 N LIG 1 1.634 5.056 0.719 0.00 0.00 -0.300 N ATOM 49 H LIG 1 2.325 5.662 1.165 0.00 0.00 +0.150 HD ENDROOT BRANCH 25 50 ATOM 50 N LIG 1 0.357 -4.891 -0.592 0.00 0.00 -0.320 NA ATOM 51 H LIG 1 -0.201 -5.655 -0.983 0.00 0.00 +0.119 HD ATOM 52 H LIG 1 0.848 -4.509 -1.413 0.00 0.00 +0.119 HD ENDBRANCH 25 50 BRANCH 1 54 ATOM 53 C LIG 1 3.860 3.531 -1.209 0.00 0.00 +0.040 C ATOM 54 C LIG 1 2.433 3.235 -0.776 0.00 0.00 +0.141 C BRANCH 54 55 ATOM 55 O LIG 1 2.151 1.839 -0.955 0.00 0.00 -0.390 OA ATOM 56 H LIG 1 2.365 1.623 -1.884 0.00 0.00 +0.210 HD ENDBRANCH 54 55 ENDBRANCH 1 54 BRANCH 35 57 ATOM 57 C LIG 1 -4.666 0.181 -0.697 0.00 0.00 +0.152 C BRANCH 57 58 ATOM 58 C LIG 1 -6.114 -0.076 -0.394 0.00 0.00 +0.307 C ATOM 59 O LIG 1 -7.048 0.555 -0.862 0.00 0.00 -0.251 OA BRANCH 58 60 ATOM 60 O LIG 1 -6.309 -1.150 0.381 0.00 0.00 -0.481 OA ATOM 61 H LIG 1 -7.279 -1.305 0.409 0.00 0.00 +0.295 HD ENDBRANCH 58 60 ENDBRANCH 57 58 ENDBRANCH 35 57 BRANCH 30 62 ATOM 62 C LIG 1 -4.015 -4.407 -0.352 0.00 0.00 +0.069 C BRANCH 62 63 ATOM 63 C LIG 1 -5.426 -4.588 0.134 0.00 0.00 -0.020 A ATOM 64 C LIG 1 -6.634 -4.307 -0.583 0.00 0.00 +0.003 A ATOM 65 C LIG 1 -7.699 -4.557 0.282 0.00 0.00 +0.047 A ATOM 66 C LIG 1 -9.034 -4.356 -0.078 0.00 0.00 +0.026 A ATOM 67 C LIG 1 -9.289 -3.867 -1.364 0.00 0.00 +0.002 A ATOM 68 C LIG 1 -8.251 -3.605 -2.256 0.00 0.00 +0.001 A ATOM 69 N LIG 1 -7.161 -5.005 1.463 0.00 0.00 -0.360 N ATOM 70 H LIG 1 -7.703 -5.269 2.277 0.00 0.00 +0.165 HD ATOM 71 C LIG 1 -6.921 -3.825 -1.878 0.00 0.00 +0.010 A ATOM 72 C LIG 1 -5.797 -5.029 1.389 0.00 0.00 +0.087 A ENDBRANCH 62 63 ENDBRANCH 30 62 BRANCH 40 73 ATOM 73 C LIG 1 -4.598 4.423 -0.380 0.00 0.00 +0.043 C BRANCH 73 74 ATOM 74 C LIG 1 -5.122 3.782 -1.656 0.00 0.00 +0.123 C BRANCH 74 75 ATOM 75 C LIG 1 -5.541 4.842 -2.631 0.00 0.00 +0.305 C ATOM 76 O LIG 1 -4.793 5.425 -3.402 0.00 0.00 -0.251 OA BRANCH 75 77 ATOM 77 O LIG 1 -6.848 5.145 -2.558 0.00 0.00 -0.481 OA ATOM 78 H LIG 1 -6.983 5.847 -3.225 0.00 0.00 +0.295 HD ENDBRANCH 75 77 ENDBRANCH 74 75 ENDBRANCH 73 74 ENDBRANCH 40 73 BRANCH 16 79 ATOM 79 C LIG 1 5.401 -1.967 -1.502 0.00 0.00 +0.041 C BRANCH 79 80 ATOM 80 C LIG 1 6.477 -2.907 -2.041 0.00 0.00 +0.098 C BRANCH 80 81 ATOM 81 C LIG 1 7.339 -2.247 -3.100 0.00 0.00 +0.211 C ATOM 82 O LIG 1 7.494 -1.036 -3.238 0.00 0.00 -0.276 OA ATOM 83 N LIG 1 8.041 -3.144 -3.860 0.00 0.00 -0.329 N ATOM 84 H LIG 1 8.591 -2.776 -4.627 0.00 0.00 +0.145 HD ATOM 85 H LIG 1 7.802 -4.128 -3.873 0.00 0.00 +0.145 HD ENDBRANCH 80 81 ENDBRANCH 79 80 ENDBRANCH 16 79 BRANCH 45 86 ATOM 86 C LIG 1 -1.098 5.141 -1.011 0.00 0.00 +0.043 C BRANCH 86 87 ATOM 87 C LIG 1 -1.490 6.606 -1.242 0.00 0.00 +0.123 C BRANCH 87 88 ATOM 88 C LIG 1 -0.369 7.606 -1.238 0.00 0.00 +0.305 C ATOM 89 O LIG 1 -0.481 8.794 -0.989 0.00 0.00 -0.251 OA BRANCH 88 90 ATOM 90 O LIG 1 0.819 7.110 -1.628 0.00 0.00 -0.481 OA ATOM 91 H LIG 1 1.412 7.885 -1.582 0.00 0.00 +0.295 HD ENDBRANCH 88 90 ENDBRANCH 87 88 ENDBRANCH 86 87 ENDBRANCH 45 86 BRANCH 11 92 ATOM 92 C LIG 1 7.000 0.388 2.169 0.00 0.00 +0.043 C BRANCH 92 93 ATOM 93 C LIG 1 8.181 0.433 1.184 0.00 0.00 +0.123 C BRANCH 93 94 ATOM 94 C LIG 1 7.755 0.697 -0.235 0.00 0.00 +0.305 C ATOM 95 O LIG 1 6.735 1.280 -0.578 0.00 0.00 -0.251 OA BRANCH 94 96 ATOM 96 O LIG 1 8.611 0.159 -1.119 0.00 0.00 -0.481 OA ATOM 97 H LIG 1 8.176 0.155 -2.011 0.00 0.00 +0.295 HD ENDBRANCH 94 96 ENDBRANCH 93 94 ENDBRANCH 92 93 ENDBRANCH 11 92 TORSDOF 23