REMARK Name = BDB055541 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.244 -2.630 -0.412 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.354 -1.323 -1.044 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.222 -0.516 -0.430 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -2.093 -1.126 -2.186 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -2.573 -2.060 -2.836 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -2.463 0.335 -2.530 0.00 0.00 +0.161 C BRANCH 6 7 ATOM 7 N LIG 1 -3.868 0.489 -2.132 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -4.544 0.149 -2.804 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -4.261 0.552 -0.809 0.00 0.00 +0.234 C ATOM 10 O LIG 1 -3.464 0.599 0.127 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -5.786 0.581 -0.589 0.00 0.00 +0.166 C BRANCH 11 12 ATOM 12 N LIG 1 -6.047 1.031 0.769 0.00 0.00 -0.269 N ATOM 13 H LIG 1 -5.301 0.966 1.452 0.00 0.00 +0.153 HD ATOM 14 C LIG 1 -7.245 1.527 1.168 0.00 0.00 +0.401 C ATOM 15 O LIG 1 -8.217 1.656 0.441 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 -7.183 1.827 2.483 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 -8.350 2.335 3.180 0.00 0.00 +0.107 C ATOM 18 C LIG 1 -9.488 1.307 3.177 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -7.882 2.542 4.628 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -8.798 3.687 2.613 0.00 0.00 +0.055 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 21 ATOM 21 C LIG 1 -6.468 -0.757 -0.939 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 -5.990 -1.977 -0.180 0.00 0.00 -0.045 A ATOM 23 C LIG 1 -6.296 -2.154 1.176 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -5.881 -3.299 1.858 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -5.168 -4.293 1.190 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -4.869 -4.137 -0.159 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -5.270 -2.984 -0.839 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 -1.521 1.469 -2.060 0.00 0.00 +0.012 C ATOM 29 C LIG 1 -2.062 2.844 -2.475 0.00 0.00 +0.009 C ATOM 30 C LIG 1 -0.110 1.301 -2.637 0.00 0.00 +0.009 C ENDBRANCH 6 28 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 31 ATOM 31 C LIG 1 -1.042 -2.516 1.131 0.00 0.00 +0.143 C BRANCH 31 32 ATOM 32 O LIG 1 -1.485 -3.733 1.757 0.00 0.00 -0.389 OA ATOM 33 H LIG 1 -2.449 -3.778 1.613 0.00 0.00 +0.210 HD ENDBRANCH 31 32 BRANCH 31 34 ATOM 34 C LIG 1 0.379 -2.251 1.620 0.00 0.00 +0.129 C BRANCH 34 37 ATOM 35 N LIG 1 2.255 -0.763 1.357 0.00 0.00 -0.304 N ATOM 36 H LIG 1 2.824 -1.579 1.568 0.00 0.00 +0.149 HD ATOM 37 C LIG 1 0.894 -0.887 1.229 0.00 0.00 +0.216 C ATOM 38 O LIG 1 0.174 0.028 0.841 0.00 0.00 -0.276 OA BRANCH 35 39 ATOM 39 C LIG 1 2.968 0.420 0.898 0.00 0.00 +0.156 C ATOM 40 C LIG 1 3.010 1.492 1.979 0.00 0.00 +0.038 C BRANCH 39 43 ATOM 41 N LIG 1 5.097 0.944 -0.212 0.00 0.00 -0.308 N ATOM 42 H LIG 1 4.637 1.815 -0.453 0.00 0.00 +0.149 HD ATOM 43 C LIG 1 4.391 -0.007 0.492 0.00 0.00 +0.233 C ATOM 44 O LIG 1 4.853 -1.108 0.788 0.00 0.00 -0.274 OA BRANCH 41 45 ATOM 45 C LIG 1 6.451 0.703 -0.732 0.00 0.00 +0.102 C BRANCH 45 46 ATOM 46 C LIG 1 7.503 0.728 0.416 0.00 0.00 +0.145 C BRANCH 46 47 ATOM 47 O LIG 1 8.753 0.216 -0.059 0.00 0.00 -0.389 OA ATOM 48 H LIG 1 9.313 0.069 0.732 0.00 0.00 +0.210 HD ENDBRANCH 46 47 BRANCH 46 49 ATOM 49 C LIG 1 7.713 2.127 1.002 0.00 0.00 +0.153 C BRANCH 49 50 ATOM 50 C LIG 1 8.452 2.036 2.312 0.00 0.00 +0.309 C ATOM 51 O LIG 1 9.257 1.158 2.593 0.00 0.00 -0.251 OA BRANCH 50 53 ATOM 52 C LIG 1 8.808 3.106 4.364 0.00 0.00 +0.280 C ATOM 53 O LIG 1 8.127 3.091 3.108 0.00 0.00 -0.468 OA ENDBRANCH 50 53 ENDBRANCH 49 50 ENDBRANCH 46 49 ENDBRANCH 45 46 BRANCH 45 54 ATOM 54 C LIG 1 6.704 1.694 -1.892 0.00 0.00 +0.028 C BRANCH 54 55 ATOM 55 C LIG 1 8.007 1.530 -2.696 0.00 0.00 -0.015 C ATOM 56 C LIG 1 8.119 0.154 -3.354 0.00 0.00 +0.007 C ATOM 57 C LIG 1 8.083 2.618 -3.773 0.00 0.00 +0.007 C ENDBRANCH 54 55 ENDBRANCH 45 54 ENDBRANCH 41 45 ENDBRANCH 39 43 ENDBRANCH 35 39 ENDBRANCH 34 37 ENDBRANCH 31 34 ENDBRANCH 1 31 BRANCH 1 58 ATOM 58 C LIG 1 -0.294 -3.617 -1.138 0.00 0.00 +0.028 C BRANCH 58 59 ATOM 59 C LIG 1 1.068 -3.066 -1.617 0.00 0.00 -0.015 C ATOM 60 C LIG 1 1.034 -2.655 -3.092 0.00 0.00 +0.007 C ATOM 61 C LIG 1 2.165 -4.120 -1.427 0.00 0.00 +0.007 C ENDBRANCH 58 59 ENDBRANCH 1 58 TORSDOF 26