REMARK Name = BDB060233 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.715 3.136 0.100 0.00 0.00 +0.163 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -3.781 1.805 0.571 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -2.655 2.463 1.002 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -2.320 2.307 1.951 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -4.048 1.665 -0.621 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -4.769 1.410 1.701 0.00 0.00 +0.159 C BRANCH 6 8 ATOM 7 C LIG 1 -6.450 -0.314 0.902 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -6.048 0.982 1.121 0.00 0.00 -0.302 N ATOM 9 H LIG 1 -6.504 1.706 0.567 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 -5.822 -1.310 1.258 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C LIG 1 -7.802 -0.447 0.171 0.00 0.00 +0.169 C BRANCH 11 13 ATOM 12 C LIG 1 -9.287 -2.301 -0.564 0.00 0.00 +0.234 C ATOM 13 N LIG 1 -8.151 -1.868 0.074 0.00 0.00 -0.302 N ATOM 14 H LIG 1 -7.495 -2.526 0.488 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 -10.074 -1.503 -1.086 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 C LIG 1 -9.486 -3.831 -0.613 0.00 0.00 +0.159 C BRANCH 16 19 ATOM 17 C LIG 1 -13.185 -4.197 0.090 0.00 0.00 +0.109 C ATOM 18 C LIG 1 -11.708 -4.143 0.376 0.00 0.00 +0.211 C ATOM 19 N LIG 1 -10.918 -4.077 -0.751 0.00 0.00 -0.304 N ATOM 20 H LIG 1 -11.353 -3.700 -1.586 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -11.257 -4.149 1.517 0.00 0.00 -0.276 OA ENDBRANCH 16 19 BRANCH 16 22 ATOM 22 C LIG 1 -8.689 -4.402 -1.795 0.00 0.00 +0.034 C BRANCH 22 23 ATOM 23 C LIG 1 -8.865 -5.917 -2.022 0.00 0.00 -0.015 C ATOM 24 C LIG 1 -8.088 -6.354 -3.267 0.00 0.00 +0.007 C ATOM 25 C LIG 1 -8.426 -6.747 -0.815 0.00 0.00 +0.007 C ENDBRANCH 22 23 ENDBRANCH 16 22 ENDBRANCH 12 16 ENDBRANCH 11 13 BRANCH 11 26 ATOM 26 C LIG 1 -8.894 0.347 0.889 0.00 0.00 +0.152 C BRANCH 26 27 ATOM 27 C LIG 1 -9.290 1.478 -0.011 0.00 0.00 +0.307 C ATOM 28 O LIG 1 -8.794 2.591 0.071 0.00 0.00 -0.251 OA BRANCH 27 29 ATOM 29 O LIG 1 -10.178 1.133 -0.963 0.00 0.00 -0.481 OA ATOM 30 H LIG 1 -10.368 0.161 -1.000 0.00 0.00 +0.295 HD ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 11 26 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 31 ATOM 31 C LIG 1 -4.256 0.549 2.871 0.00 0.00 +0.043 C BRANCH 31 32 ATOM 32 C LIG 1 -3.238 -0.543 2.516 0.00 0.00 +0.123 C BRANCH 32 33 ATOM 33 C LIG 1 -1.820 -0.044 2.614 0.00 0.00 +0.305 C ATOM 34 O LIG 1 -1.477 1.057 3.014 0.00 0.00 -0.251 OA BRANCH 33 35 ATOM 35 O LIG 1 -0.928 -0.939 2.149 0.00 0.00 -0.481 OA ATOM 36 H LIG 1 -0.089 -0.433 2.079 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 6 31 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 37 ATOM 37 C LIG 1 -0.443 2.280 -0.145 0.00 0.00 +0.234 C ATOM 38 N LIG 1 0.524 2.888 -0.926 0.00 0.00 -0.300 N ATOM 39 H LIG 1 0.461 3.877 -1.153 0.00 0.00 +0.150 HD ATOM 40 O LIG 1 -0.289 1.137 0.284 0.00 0.00 -0.274 OA BRANCH 38 41 ATOM 41 C LIG 1 1.868 2.320 -1.022 0.00 0.00 +0.187 C BRANCH 41 42 ATOM 42 C LIG 1 2.536 2.382 0.366 0.00 0.00 +0.236 C ATOM 43 N LIG 1 3.501 1.418 0.582 0.00 0.00 -0.305 N ATOM 44 H LIG 1 4.045 1.088 -0.209 0.00 0.00 +0.149 HD ATOM 45 O LIG 1 2.234 3.232 1.203 0.00 0.00 -0.274 OA BRANCH 43 46 ATOM 46 C LIG 1 4.103 1.286 1.907 0.00 0.00 +0.200 C BRANCH 46 47 ATOM 47 C LIG 1 4.602 -0.136 2.177 0.00 0.00 +0.231 C ATOM 48 N LIG 1 4.083 -1.091 1.322 0.00 0.00 -0.303 N ATOM 49 H LIG 1 3.567 -0.720 0.537 0.00 0.00 +0.149 HD ATOM 50 O LIG 1 5.367 -0.400 3.097 0.00 0.00 -0.274 OA BRANCH 48 51 ATOM 51 C LIG 1 4.807 -2.344 1.100 0.00 0.00 +0.159 C BRANCH 51 52 ATOM 52 C LIG 1 6.018 -1.989 0.191 0.00 0.00 +0.234 C ATOM 53 N LIG 1 7.069 -2.870 0.321 0.00 0.00 -0.302 N ATOM 54 H LIG 1 7.064 -3.421 1.178 0.00 0.00 +0.150 HD ATOM 55 O LIG 1 5.993 -1.044 -0.597 0.00 0.00 -0.274 OA BRANCH 53 56 ATOM 56 C LIG 1 8.399 -2.672 -0.261 0.00 0.00 +0.163 C BRANCH 56 57 ATOM 57 C LIG 1 9.202 -1.680 0.610 0.00 0.00 +0.234 C ATOM 58 N LIG 1 10.541 -1.565 0.303 0.00 0.00 -0.302 N ATOM 59 H LIG 1 10.861 -1.806 -0.626 0.00 0.00 +0.150 HD ATOM 60 O LIG 1 8.711 -1.075 1.563 0.00 0.00 -0.274 OA BRANCH 58 61 ATOM 61 C LIG 1 11.447 -0.758 1.134 0.00 0.00 +0.159 C BRANCH 61 62 ATOM 62 C LIG 1 11.305 0.716 0.679 0.00 0.00 +0.231 C ATOM 63 O LIG 1 12.113 1.298 -0.035 0.00 0.00 -0.274 OA ATOM 64 N LIG 1 10.158 1.334 1.098 0.00 0.00 -0.328 N ATOM 65 H LIG 1 9.967 2.268 0.763 0.00 0.00 +0.145 HD ATOM 66 H LIG 1 9.399 0.791 1.513 0.00 0.00 +0.145 HD ENDBRANCH 61 62 BRANCH 61 67 ATOM 67 C LIG 1 12.887 -1.287 0.997 0.00 0.00 +0.034 C BRANCH 67 68 ATOM 68 C LIG 1 13.786 -1.105 2.242 0.00 0.00 -0.015 C ATOM 69 C LIG 1 13.357 -2.018 3.395 0.00 0.00 +0.007 C ATOM 70 C LIG 1 13.894 0.343 2.715 0.00 0.00 +0.007 C ENDBRANCH 67 68 ENDBRANCH 61 67 ENDBRANCH 58 61 ENDBRANCH 56 57 BRANCH 56 71 ATOM 71 C LIG 1 8.422 -2.338 -1.764 0.00 0.00 +0.067 C BRANCH 71 72 ATOM 72 C LIG 1 7.691 -3.344 -2.632 0.00 0.00 -0.045 A ATOM 73 C LIG 1 8.117 -4.678 -2.705 0.00 0.00 +0.004 A ATOM 74 C LIG 1 7.440 -5.597 -3.511 0.00 0.00 +0.000 A ATOM 75 C LIG 1 6.336 -5.190 -4.260 0.00 0.00 +0.000 A ATOM 76 C LIG 1 5.910 -3.865 -4.202 0.00 0.00 +0.000 A ATOM 77 C LIG 1 6.582 -2.945 -3.393 0.00 0.00 +0.004 A ENDBRANCH 71 72 ENDBRANCH 56 71 ENDBRANCH 53 56 ENDBRANCH 51 52 BRANCH 51 78 ATOM 78 C LIG 1 3.853 -3.382 0.476 0.00 0.00 +0.043 C BRANCH 78 79 ATOM 79 C LIG 1 4.460 -4.510 -0.358 0.00 0.00 +0.123 C BRANCH 79 80 ATOM 80 C LIG 1 5.448 -5.371 0.383 0.00 0.00 +0.305 C ATOM 81 O LIG 1 5.765 -5.227 1.554 0.00 0.00 -0.251 OA BRANCH 80 82 ATOM 82 O LIG 1 6.004 -6.320 -0.405 0.00 0.00 -0.481 OA ATOM 83 H LIG 1 5.722 -6.254 -1.340 0.00 0.00 +0.295 HD ENDBRANCH 80 82 ENDBRANCH 79 80 ENDBRANCH 78 79 ENDBRANCH 51 78 ENDBRANCH 48 51 ENDBRANCH 46 47 ENDBRANCH 43 46 ENDBRANCH 41 42 BRANCH 41 84 ATOM 84 C LIG 1 2.726 3.121 -2.022 0.00 0.00 +0.141 C ATOM 85 C LIG 1 2.324 2.819 -3.461 0.00 0.00 +0.040 C BRANCH 84 86 ATOM 86 O LIG 1 2.539 4.531 -1.815 0.00 0.00 -0.390 OA ATOM 87 H LIG 1 2.881 4.758 -0.928 0.00 0.00 +0.210 HD ENDBRANCH 84 86 ENDBRANCH 41 84 ENDBRANCH 38 41 ENDBRANCH 1 37 BRANCH 1 88 ATOM 88 C LIG 1 -1.338 4.507 0.707 0.00 0.00 +0.067 C BRANCH 88 89 ATOM 89 C LIG 1 -2.512 5.461 0.787 0.00 0.00 -0.045 A ATOM 90 C LIG 1 -3.137 5.719 2.015 0.00 0.00 +0.004 A ATOM 91 C LIG 1 -4.218 6.603 2.089 0.00 0.00 +0.012 A ATOM 92 C LIG 1 -4.694 7.233 0.933 0.00 0.00 +0.022 A ATOM 93 C LIG 1 -4.062 6.996 -0.293 0.00 0.00 +0.012 A ATOM 94 C LIG 1 -2.985 6.104 -0.366 0.00 0.00 +0.004 A BRANCH 92 95 ATOM 95 C LIG 1 -5.806 8.212 1.059 0.00 0.00 +0.193 C ATOM 96 O LIG 1 -5.861 8.918 2.063 0.00 0.00 -0.287 OA BRANCH 95 97 ATOM 97 C LIG 1 -6.822 8.383 -0.011 0.00 0.00 +0.022 A ATOM 98 C LIG 1 -7.376 9.656 -0.210 0.00 0.00 +0.012 A ATOM 99 C LIG 1 -8.338 9.857 -1.204 0.00 0.00 +0.001 A ATOM 100 C LIG 1 -8.753 8.787 -1.996 0.00 0.00 +0.000 A ATOM 101 C LIG 1 -8.222 7.513 -1.785 0.00 0.00 +0.001 A ATOM 102 C LIG 1 -7.260 7.308 -0.792 0.00 0.00 +0.012 A ENDBRANCH 95 97 ENDBRANCH 92 95 ENDBRANCH 88 89 ENDBRANCH 1 88 TORSDOF 41