REMARK Name = BDB044444 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.369 -3.165 1.502 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.844 -2.058 0.665 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.686 -2.144 -0.333 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.803 -1.161 1.071 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -2.248 -1.139 2.221 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -2.315 -0.184 -0.010 0.00 0.00 +0.165 C BRANCH 6 7 ATOM 7 N LIG 1 -3.306 0.667 0.658 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -3.393 0.525 1.661 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -4.361 1.204 -0.044 0.00 0.00 +0.234 C ATOM 10 O LIG 1 -4.391 1.207 -1.275 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -5.477 1.837 0.814 0.00 0.00 +0.166 C BRANCH 11 12 ATOM 12 N LIG 1 -6.448 2.435 -0.092 0.00 0.00 -0.269 N ATOM 13 H LIG 1 -6.399 2.196 -1.077 0.00 0.00 +0.153 HD ATOM 14 C LIG 1 -7.373 3.347 0.295 0.00 0.00 +0.401 C ATOM 15 O LIG 1 -7.512 3.748 1.439 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 -8.107 3.710 -0.779 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 -9.210 4.641 -0.641 0.00 0.00 +0.107 C ATOM 18 C LIG 1 -8.732 6.011 -0.145 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -10.310 4.062 0.255 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -9.768 4.801 -2.064 0.00 0.00 +0.055 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 21 ATOM 21 C LIG 1 -6.108 0.845 1.813 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 -6.585 -0.461 1.216 0.00 0.00 -0.045 A ATOM 23 C LIG 1 -5.856 -1.642 1.417 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -6.289 -2.847 0.861 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -7.458 -2.886 0.104 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -8.196 -1.721 -0.093 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -7.765 -0.515 0.462 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 11 21 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 28 ATOM 28 C LIG 1 -1.185 0.652 -0.638 0.00 0.00 +0.086 C BRANCH 28 29 ATOM 29 C LIG 1 -0.532 -0.048 -1.784 0.00 0.00 +0.038 A ATOM 30 N LIG 1 0.800 -0.383 -1.822 0.00 0.00 -0.348 N ATOM 31 H LIG 1 1.514 -0.174 -1.125 0.00 0.00 +0.166 HD ATOM 32 C LIG 1 1.016 -1.062 -2.987 0.00 0.00 +0.196 A ATOM 33 N LIG 1 -0.076 -1.148 -3.709 0.00 0.00 -0.244 NA ATOM 34 C LIG 1 -1.039 -0.500 -2.985 0.00 0.00 +0.133 A ENDBRANCH 28 29 ENDBRANCH 6 28 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 35 ATOM 35 C LIG 1 0.242 -2.703 2.867 0.00 0.00 +0.143 C BRANCH 35 36 ATOM 36 O LIG 1 0.908 -3.757 3.568 0.00 0.00 -0.389 OA ATOM 37 H LIG 1 0.305 -4.521 3.599 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 1.114 -1.446 2.884 0.00 0.00 +0.129 C BRANCH 38 39 ATOM 39 C LIG 1 2.416 -1.490 2.112 0.00 0.00 +0.216 C ATOM 40 N LIG 1 3.183 -0.359 2.336 0.00 0.00 -0.304 N ATOM 41 H LIG 1 2.718 0.438 2.749 0.00 0.00 +0.149 HD ATOM 42 O LIG 1 2.756 -2.387 1.354 0.00 0.00 -0.276 OA BRANCH 40 43 ATOM 43 C LIG 1 4.436 -0.101 1.628 0.00 0.00 +0.159 C BRANCH 43 44 ATOM 44 C LIG 1 4.146 0.237 0.139 0.00 0.00 +0.234 C ATOM 45 N LIG 1 5.253 0.607 -0.595 0.00 0.00 -0.307 N ATOM 46 H LIG 1 6.169 0.604 -0.166 0.00 0.00 +0.149 HD ATOM 47 O LIG 1 3.010 0.256 -0.341 0.00 0.00 -0.274 OA BRANCH 45 48 ATOM 48 C LIG 1 5.188 0.896 -2.019 0.00 0.00 +0.100 C ATOM 49 C LIG 1 5.155 -0.399 -2.836 0.00 0.00 +0.033 C BRANCH 48 50 ATOM 50 C LIG 1 6.341 1.809 -2.394 0.00 0.00 -0.027 A ATOM 51 C LIG 1 7.658 1.334 -2.521 0.00 0.00 +0.014 A ATOM 52 C LIG 1 8.721 2.196 -2.842 0.00 0.00 -0.018 A ATOM 53 C LIG 1 8.464 3.573 -3.027 0.00 0.00 -0.018 A ATOM 54 C LIG 1 9.526 4.434 -3.346 0.00 0.00 +0.008 A ATOM 55 C LIG 1 10.825 3.943 -3.485 0.00 0.00 +0.001 A ATOM 56 C LIG 1 11.079 2.586 -3.307 0.00 0.00 +0.001 A ATOM 57 C LIG 1 7.152 4.049 -2.890 0.00 0.00 +0.009 A ATOM 58 C LIG 1 10.034 1.718 -2.985 0.00 0.00 +0.008 A ATOM 59 C LIG 1 6.106 3.179 -2.574 0.00 0.00 +0.006 A ENDBRANCH 48 50 ENDBRANCH 45 48 ENDBRANCH 43 44 BRANCH 43 60 ATOM 60 C LIG 1 5.514 -1.186 1.834 0.00 0.00 +0.034 C BRANCH 60 61 ATOM 61 C LIG 1 6.336 -1.012 3.131 0.00 0.00 -0.015 C ATOM 62 C LIG 1 5.489 -1.143 4.397 0.00 0.00 +0.007 C ATOM 63 C LIG 1 7.471 -2.041 3.166 0.00 0.00 +0.007 C ENDBRANCH 60 61 ENDBRANCH 43 60 ENDBRANCH 40 43 ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 1 35 BRANCH 1 64 ATOM 64 C LIG 1 0.527 -4.119 0.676 0.00 0.00 +0.028 C BRANCH 64 66 ATOM 65 C LIG 1 -0.871 -6.254 0.771 0.00 0.00 +0.007 C ATOM 66 C LIG 1 -0.205 -5.216 -0.134 0.00 0.00 -0.015 C ATOM 67 C LIG 1 -1.208 -4.667 -1.147 0.00 0.00 +0.007 C ENDBRANCH 64 66 ENDBRANCH 1 64 TORSDOF 23