REMARK Name = BDB059955 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.259 -0.920 1.790 0.00 0.00 +0.187 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 2.070 -1.119 0.082 0.00 0.00 +0.234 C ATOM 3 N LIG 1 1.429 -0.423 1.068 0.00 0.00 -0.300 N ATOM 4 H LIG 1 1.789 0.477 1.374 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 1.745 -2.259 -0.246 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.216 -0.357 -0.614 0.00 0.00 +0.159 C BRANCH 6 8 ATOM 7 C LIG 1 5.230 -1.520 0.213 0.00 0.00 +0.234 C ATOM 8 N LIG 1 4.322 -1.299 -0.793 0.00 0.00 -0.302 N ATOM 9 H LIG 1 4.199 -2.026 -1.490 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 5.152 -0.986 1.321 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C LIG 1 6.378 -2.485 -0.151 0.00 0.00 +0.159 C BRANCH 11 13 ATOM 12 C LIG 1 8.220 -0.946 0.314 0.00 0.00 +0.234 C ATOM 13 N LIG 1 7.507 -2.079 0.686 0.00 0.00 -0.302 N ATOM 14 H LIG 1 7.407 -2.257 1.680 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 8.190 -0.496 -0.827 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 C LIG 1 8.929 -0.228 1.484 0.00 0.00 +0.169 C BRANCH 16 18 ATOM 17 C LIG 1 11.135 0.356 0.540 0.00 0.00 +0.234 C ATOM 18 N LIG 1 9.899 0.744 1.003 0.00 0.00 -0.302 N ATOM 19 H LIG 1 9.515 1.628 0.671 0.00 0.00 +0.150 HD ATOM 20 O LIG 1 11.524 -0.812 0.595 0.00 0.00 -0.274 OA BRANCH 17 21 ATOM 21 C LIG 1 11.976 1.491 -0.085 0.00 0.00 +0.159 C BRANCH 21 24 ATOM 22 C LIG 1 15.434 0.641 1.190 0.00 0.00 +0.109 C ATOM 23 C LIG 1 14.125 1.377 1.111 0.00 0.00 +0.211 C ATOM 24 N LIG 1 13.371 1.054 0.003 0.00 0.00 -0.304 N ATOM 25 H LIG 1 13.549 0.137 -0.397 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 13.776 2.183 1.970 0.00 0.00 -0.276 OA ENDBRANCH 21 24 BRANCH 21 27 ATOM 27 C LIG 1 11.611 1.742 -1.554 0.00 0.00 +0.034 C BRANCH 27 28 ATOM 28 C LIG 1 10.280 2.473 -1.827 0.00 0.00 -0.015 C ATOM 29 C LIG 1 10.082 2.622 -3.342 0.00 0.00 +0.007 C ATOM 30 C LIG 1 10.204 3.850 -1.165 0.00 0.00 +0.007 C ENDBRANCH 27 28 ENDBRANCH 21 27 ENDBRANCH 17 21 ENDBRANCH 16 18 BRANCH 16 31 ATOM 31 C LIG 1 7.878 0.440 2.374 0.00 0.00 +0.152 C BRANCH 31 32 ATOM 32 C LIG 1 7.119 1.519 1.637 0.00 0.00 +0.307 C ATOM 33 O LIG 1 7.672 2.402 0.993 0.00 0.00 -0.251 OA BRANCH 32 34 ATOM 34 O LIG 1 5.776 1.466 1.820 0.00 0.00 -0.481 OA ATOM 35 H LIG 1 5.432 0.568 2.035 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 16 31 ENDBRANCH 12 16 ENDBRANCH 11 13 BRANCH 11 36 ATOM 36 C LIG 1 5.965 -3.933 0.096 0.00 0.00 +0.043 C BRANCH 36 37 ATOM 37 C LIG 1 7.017 -4.910 -0.435 0.00 0.00 +0.123 C BRANCH 37 38 ATOM 38 C LIG 1 6.596 -6.342 -0.238 0.00 0.00 +0.305 C ATOM 39 O LIG 1 5.599 -6.751 0.329 0.00 0.00 -0.251 OA BRANCH 38 40 ATOM 40 O LIG 1 7.484 -7.196 -0.775 0.00 0.00 -0.481 OA ATOM 41 H LIG 1 7.125 -8.087 -0.575 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 11 36 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 42 ATOM 42 C LIG 1 2.779 0.179 -1.990 0.00 0.00 +0.043 C BRANCH 42 43 ATOM 43 C LIG 1 2.287 1.627 -1.967 0.00 0.00 +0.123 C BRANCH 43 44 ATOM 44 C LIG 1 1.013 1.769 -1.189 0.00 0.00 +0.305 C ATOM 45 O LIG 1 -0.075 1.329 -1.523 0.00 0.00 -0.251 OA BRANCH 44 46 ATOM 46 O LIG 1 1.221 2.364 -0.005 0.00 0.00 -0.481 OA ATOM 47 H LIG 1 0.379 2.268 0.512 0.00 0.00 +0.295 HD ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 6 42 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 48 ATOM 48 C LIG 1 -0.723 0.259 1.950 0.00 0.00 +0.236 C ATOM 49 N LIG 1 -1.986 -0.058 2.401 0.00 0.00 -0.305 N ATOM 50 H LIG 1 -2.224 -0.999 2.674 0.00 0.00 +0.149 HD ATOM 51 O LIG 1 -0.426 1.420 1.653 0.00 0.00 -0.274 OA BRANCH 49 52 ATOM 52 C LIG 1 -2.987 0.994 2.569 0.00 0.00 +0.200 C BRANCH 52 53 ATOM 53 C LIG 1 -3.658 1.409 1.252 0.00 0.00 +0.231 C ATOM 54 N LIG 1 -3.534 0.484 0.239 0.00 0.00 -0.302 N ATOM 55 H LIG 1 -3.261 -0.445 0.527 0.00 0.00 +0.150 HD ATOM 56 O LIG 1 -4.323 2.435 1.148 0.00 0.00 -0.274 OA BRANCH 54 57 ATOM 57 C LIG 1 -4.323 0.590 -0.985 0.00 0.00 +0.163 C BRANCH 57 58 ATOM 58 C LIG 1 -5.762 0.103 -0.711 0.00 0.00 +0.234 C ATOM 59 N LIG 1 -6.665 0.416 -1.714 0.00 0.00 -0.302 N ATOM 60 H LIG 1 -6.383 1.206 -2.282 0.00 0.00 +0.150 HD ATOM 61 O LIG 1 -6.064 -0.548 0.288 0.00 0.00 -0.274 OA BRANCH 59 62 ATOM 62 C LIG 1 -8.124 0.347 -1.506 0.00 0.00 +0.163 C BRANCH 62 63 ATOM 63 C LIG 1 -8.552 1.667 -0.813 0.00 0.00 +0.234 C ATOM 64 N LIG 1 -9.909 1.885 -0.691 0.00 0.00 -0.302 N ATOM 65 H LIG 1 -10.545 1.103 -0.764 0.00 0.00 +0.150 HD ATOM 66 O LIG 1 -7.738 2.516 -0.456 0.00 0.00 -0.274 OA BRANCH 64 67 ATOM 67 C LIG 1 -10.411 3.056 0.037 0.00 0.00 +0.159 C BRANCH 67 68 ATOM 68 C LIG 1 -10.298 2.682 1.527 0.00 0.00 +0.231 C ATOM 69 O LIG 1 -11.142 2.037 2.142 0.00 0.00 -0.274 OA ATOM 70 N LIG 1 -9.100 3.008 2.106 0.00 0.00 -0.328 N ATOM 71 H LIG 1 -8.928 2.606 3.020 0.00 0.00 +0.145 HD ATOM 72 H LIG 1 -8.289 3.083 1.494 0.00 0.00 +0.145 HD ENDBRANCH 67 68 BRANCH 67 73 ATOM 73 C LIG 1 -11.854 3.335 -0.399 0.00 0.00 +0.034 C BRANCH 73 74 ATOM 74 C LIG 1 -12.391 4.753 -0.122 0.00 0.00 -0.015 C ATOM 75 C LIG 1 -12.353 5.142 1.355 0.00 0.00 +0.007 C ATOM 76 C LIG 1 -11.685 5.816 -0.974 0.00 0.00 +0.007 C ENDBRANCH 73 74 ENDBRANCH 67 73 ENDBRANCH 64 67 ENDBRANCH 62 63 BRANCH 62 77 ATOM 77 C LIG 1 -8.609 -0.929 -0.787 0.00 0.00 +0.067 C BRANCH 77 78 ATOM 78 C LIG 1 -10.062 -1.281 -1.029 0.00 0.00 -0.045 A ATOM 79 C LIG 1 -10.524 -1.574 -2.319 0.00 0.00 +0.004 A ATOM 80 C LIG 1 -11.873 -1.868 -2.531 0.00 0.00 +0.000 A ATOM 81 C LIG 1 -12.767 -1.879 -1.461 0.00 0.00 +0.000 A ATOM 82 C LIG 1 -12.314 -1.611 -0.171 0.00 0.00 +0.000 A ATOM 83 C LIG 1 -10.966 -1.322 0.047 0.00 0.00 +0.004 A ENDBRANCH 77 78 ENDBRANCH 62 77 ENDBRANCH 59 62 ENDBRANCH 57 58 BRANCH 57 84 ATOM 84 C LIG 1 -3.684 -0.177 -2.159 0.00 0.00 +0.067 C BRANCH 84 85 ATOM 85 C LIG 1 -3.216 -1.579 -1.828 0.00 0.00 -0.044 A ATOM 86 C LIG 1 -4.124 -2.621 -1.577 0.00 0.00 +0.016 A ATOM 87 C LIG 1 -3.662 -3.898 -1.225 0.00 0.00 +0.037 A ATOM 88 C LIG 1 -2.286 -4.135 -1.131 0.00 0.00 +0.013 A ATOM 89 C LIG 1 -1.377 -3.120 -1.418 0.00 0.00 +0.001 A ATOM 90 C LIG 1 -1.839 -1.847 -1.757 0.00 0.00 +0.004 A BRANCH 87 91 ATOM 91 C LIG 1 -4.597 -5.008 -0.901 0.00 0.00 +0.242 C ATOM 92 O LIG 1 -4.266 -5.917 -0.149 0.00 0.00 -0.270 OA ATOM 93 N LIG 1 -5.828 -4.985 -1.499 0.00 0.00 -0.325 N ATOM 94 H LIG 1 -6.024 -4.425 -2.314 0.00 0.00 +0.145 HD ATOM 95 H LIG 1 -6.409 -5.799 -1.350 0.00 0.00 +0.145 HD ENDBRANCH 87 91 ENDBRANCH 84 85 ENDBRANCH 57 84 ENDBRANCH 54 57 ENDBRANCH 52 53 ENDBRANCH 49 52 ENDBRANCH 1 48 BRANCH 1 96 ATOM 96 C LIG 1 0.628 -1.531 3.154 0.00 0.00 +0.141 C ATOM 97 C LIG 1 1.378 -2.851 3.004 0.00 0.00 +0.040 C BRANCH 96 98 ATOM 98 O LIG 1 1.446 -0.621 3.896 0.00 0.00 -0.390 OA ATOM 99 H LIG 1 1.620 -1.030 4.768 0.00 0.00 +0.210 HD ENDBRANCH 96 98 ENDBRANCH 1 96 TORSDOF 40