REMARK Name = BDB015275 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.280 1.545 0.025 0.00 0.00 +0.218 C ATOM 2 N LIG 1 -0.906 1.618 -0.695 0.00 0.00 -0.285 N ATOM 3 H LIG 1 -0.857 2.065 -1.603 0.00 0.00 +0.155 HD ATOM 4 O LIG 1 0.444 1.020 1.119 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -2.183 1.156 -0.306 0.00 0.00 +0.034 A ATOM 6 C LIG 1 -3.247 1.371 -1.196 0.00 0.00 +0.028 A ATOM 7 C LIG 1 -4.560 0.973 -0.878 0.00 0.00 -0.025 A ATOM 8 C LIG 1 -5.680 1.221 -1.870 0.00 0.00 +0.144 C ATOM 9 N LIG 1 -7.033 1.071 -1.324 0.00 0.00 -0.284 N ATOM 10 C LIG 1 -7.116 -0.160 -0.505 0.00 0.00 +0.167 C ATOM 11 C LIG 1 -6.202 -0.079 0.732 0.00 0.00 +0.067 C ATOM 12 C LIG 1 -7.513 2.261 -0.761 0.00 0.00 +0.237 C ATOM 13 O LIG 1 -6.838 2.924 0.035 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 -4.799 0.327 0.346 0.00 0.00 -0.040 A ATOM 15 C LIG 1 -3.737 0.114 1.234 0.00 0.00 +0.006 A ATOM 16 C LIG 1 -2.440 0.526 0.910 0.00 0.00 +0.023 A BRANCH 10 17 ATOM 17 C LIG 1 -8.516 -0.687 -0.117 0.00 0.00 +0.234 C ATOM 18 N LIG 1 -8.509 -1.985 0.362 0.00 0.00 -0.307 N ATOM 19 H LIG 1 -7.713 -2.567 0.142 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 -9.541 -0.024 -0.204 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 C LIG 1 -9.752 -2.703 0.642 0.00 0.00 +0.103 C ATOM 22 C LIG 1 -10.098 -3.529 -0.579 0.00 0.00 -0.024 A ATOM 23 C LIG 1 -9.619 -4.847 -0.704 0.00 0.00 -0.042 A ATOM 24 C LIG 1 -9.872 -5.572 -1.872 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -10.613 -4.997 -2.907 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -11.096 -3.695 -2.783 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -8.833 -5.446 0.432 0.00 0.00 +0.035 C ATOM 28 C LIG 1 -9.485 -5.050 1.750 0.00 0.00 +0.007 C ATOM 29 C LIG 1 -10.837 -2.960 -1.627 0.00 0.00 +0.006 A ATOM 30 C LIG 1 -9.591 -3.534 1.933 0.00 0.00 +0.027 C ENDBRANCH 18 21 ENDBRANCH 10 17 BRANCH 12 31 ATOM 31 C LIG 1 -8.902 2.789 -1.259 0.00 0.00 +0.164 C BRANCH 31 32 ATOM 32 N LIG 1 -9.150 3.968 -0.408 0.00 0.00 -0.302 N ATOM 33 H LIG 1 -8.315 4.404 -0.028 0.00 0.00 +0.150 HD ATOM 34 C LIG 1 -10.354 4.207 0.228 0.00 0.00 +0.230 C ATOM 35 O LIG 1 -11.356 3.526 0.025 0.00 0.00 -0.274 OA BRANCH 34 36 ATOM 36 C LIG 1 -10.291 5.413 1.205 0.00 0.00 +0.137 C ATOM 37 C LIG 1 -9.521 5.053 2.476 0.00 0.00 +0.034 C BRANCH 36 38 ATOM 38 N LIG 1 -11.616 6.024 1.446 0.00 0.00 -0.309 NA ATOM 39 H LIG 1 -11.490 6.951 1.851 0.00 0.00 +0.122 HD ATOM 40 C LIG 1 -12.497 5.249 2.312 0.00 0.00 +0.101 C ENDBRANCH 36 38 ENDBRANCH 34 36 ENDBRANCH 31 32 BRANCH 31 41 ATOM 41 C LIG 1 -8.998 3.160 -2.777 0.00 0.00 -0.011 C ATOM 42 C LIG 1 -8.805 1.921 -3.674 0.00 0.00 +0.013 C ATOM 43 C LIG 1 -7.972 4.235 -3.178 0.00 0.00 +0.013 C ATOM 44 C LIG 1 -10.410 3.716 -3.093 0.00 0.00 +0.013 C ENDBRANCH 31 41 ENDBRANCH 12 31 ENDBRANCH 2 5 BRANCH 1 45 ATOM 45 C LIG 1 1.409 2.265 -0.699 0.00 0.00 +0.105 C BRANCH 45 46 ATOM 46 C LIG 1 2.715 2.210 0.087 0.00 0.00 +0.105 C BRANCH 46 49 ATOM 47 N LIG 1 4.214 0.532 0.999 0.00 0.00 -0.312 N ATOM 48 H LIG 1 4.245 1.153 1.802 0.00 0.00 +0.149 HD ATOM 49 C LIG 1 3.404 0.869 -0.066 0.00 0.00 +0.214 C ATOM 50 O LIG 1 3.300 0.178 -1.075 0.00 0.00 -0.276 OA BRANCH 47 54 ATOM 51 C LIG 1 7.241 -0.135 1.461 0.00 0.00 +0.071 C ATOM 52 C LIG 1 6.750 -0.912 2.700 0.00 0.00 +0.087 C ATOM 53 C LIG 1 5.248 -1.163 2.460 0.00 0.00 +0.035 C ATOM 54 C LIG 1 4.943 -0.724 1.028 0.00 0.00 +0.074 C ATOM 55 C LIG 1 6.302 -0.589 0.345 0.00 0.00 +0.034 C BRANCH 52 56 ATOM 56 C LIG 1 7.413 -2.236 3.103 0.00 0.00 +0.217 C ATOM 57 N LIG 1 7.621 -3.148 2.103 0.00 0.00 -0.308 N ATOM 58 H LIG 1 7.437 -2.902 1.146 0.00 0.00 +0.149 HD ATOM 59 O LIG 1 7.614 -2.494 4.287 0.00 0.00 -0.275 OA BRANCH 57 60 ATOM 60 C LIG 1 8.074 -4.515 2.331 0.00 0.00 +0.103 C ATOM 61 C LIG 1 8.036 -5.250 0.998 0.00 0.00 -0.024 A ATOM 62 C LIG 1 9.214 -5.541 0.282 0.00 0.00 -0.042 A ATOM 63 C LIG 1 9.124 -6.177 -0.966 0.00 0.00 +0.004 A ATOM 64 C LIG 1 7.884 -6.495 -1.517 0.00 0.00 +0.000 A ATOM 65 C LIG 1 6.718 -6.197 -0.820 0.00 0.00 +0.000 A ATOM 66 C LIG 1 10.587 -5.248 0.843 0.00 0.00 +0.035 C ATOM 67 C LIG 1 10.570 -4.259 2.002 0.00 0.00 +0.007 C ATOM 68 C LIG 1 6.791 -5.583 0.431 0.00 0.00 +0.006 A ATOM 69 C LIG 1 9.462 -4.606 2.988 0.00 0.00 +0.027 C ENDBRANCH 57 60 ENDBRANCH 52 56 BRANCH 51 70 ATOM 70 C LIG 1 8.740 -0.233 1.151 0.00 0.00 +0.158 C ATOM 71 O LIG 1 9.512 -0.755 1.958 0.00 0.00 -0.295 OA BRANCH 70 72 ATOM 72 C LIG 1 9.247 0.442 -0.153 0.00 0.00 +0.142 C BRANCH 72 73 ATOM 73 C LIG 1 10.067 -0.544 -1.071 0.00 0.00 -0.013 C ATOM 74 C LIG 1 10.239 0.085 -2.476 0.00 0.00 +0.013 C ATOM 75 C LIG 1 11.468 -0.864 -0.523 0.00 0.00 +0.013 C ATOM 76 C LIG 1 9.311 -1.871 -1.272 0.00 0.00 +0.013 C ENDBRANCH 72 73 BRANCH 72 77 ATOM 77 N LIG 1 10.047 1.655 0.159 0.00 0.00 -0.336 N ATOM 78 H LIG 1 10.661 1.886 -0.616 0.00 0.00 +0.147 HD BRANCH 77 80 ATOM 79 C LIG 1 9.009 2.902 1.927 0.00 0.00 +0.030 C ATOM 80 C LIG 1 9.488 2.830 0.671 0.00 0.00 +0.014 C BRANCH 80 81 ATOM 81 C LIG 1 9.528 4.072 -0.240 0.00 0.00 +0.094 C ATOM 82 C LIG 1 10.863 4.799 -0.024 0.00 0.00 +0.030 C BRANCH 81 83 ATOM 83 N LIG 1 8.420 5.021 -0.031 0.00 0.00 -0.312 NA ATOM 84 H LIG 1 8.664 5.915 -0.451 0.00 0.00 +0.122 HD ATOM 85 C LIG 1 7.170 4.549 -0.611 0.00 0.00 +0.101 C ENDBRANCH 81 83 ENDBRANCH 80 81 ENDBRANCH 77 80 ENDBRANCH 72 77 ENDBRANCH 70 72 ENDBRANCH 51 70 ENDBRANCH 47 54 ENDBRANCH 46 49 ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 21