REMARK Name = BDB055559 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.203 -0.436 0.127 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.121 -0.125 0.698 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.227 -0.363 1.686 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -2.266 -0.068 -0.065 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -2.279 -0.170 -1.292 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -3.554 0.172 0.740 0.00 0.00 +0.168 C BRANCH 6 7 ATOM 7 N LIG 1 -4.660 0.376 -0.194 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -4.481 0.148 -1.169 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -5.878 0.861 0.223 0.00 0.00 +0.234 C ATOM 10 O LIG 1 -6.100 1.134 1.405 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -6.908 1.075 -0.902 0.00 0.00 +0.166 C BRANCH 11 12 ATOM 12 N LIG 1 -8.231 1.122 -0.296 0.00 0.00 -0.269 N ATOM 13 H LIG 1 -8.445 1.877 0.341 0.00 0.00 +0.153 HD ATOM 14 C LIG 1 -8.900 -0.026 0.004 0.00 0.00 +0.401 C ATOM 15 O LIG 1 -8.575 -1.144 -0.362 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 -9.948 0.285 0.798 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 -10.834 -0.742 1.305 0.00 0.00 +0.107 C ATOM 18 C LIG 1 -11.905 0.026 2.093 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -11.519 -1.510 0.169 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -10.089 -1.676 2.264 0.00 0.00 +0.055 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 21 ATOM 21 C LIG 1 -6.568 2.377 -1.640 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 -7.358 2.554 -2.916 0.00 0.00 -0.045 A ATOM 23 C LIG 1 -8.568 3.262 -2.914 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -9.302 3.410 -4.091 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -8.835 2.853 -5.280 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -7.634 2.146 -5.293 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -6.899 1.996 -4.117 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 -3.825 -0.992 1.690 0.00 0.00 +0.127 C BRANCH 28 29 ATOM 29 C LIG 1 -3.537 -0.506 3.082 0.00 0.00 +0.213 C ATOM 30 O LIG 1 -2.416 -0.561 3.575 0.00 0.00 -0.276 OA ATOM 31 N LIG 1 -4.594 0.063 3.723 0.00 0.00 -0.329 N ATOM 32 H LIG 1 -5.400 0.391 3.188 0.00 0.00 +0.145 HD ATOM 33 H LIG 1 -4.425 0.510 4.614 0.00 0.00 +0.145 HD ENDBRANCH 28 29 ENDBRANCH 6 28 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 34 ATOM 34 C LIG 1 1.135 -0.850 1.300 0.00 0.00 +0.143 C BRANCH 34 35 ATOM 35 O LIG 1 0.538 -2.004 1.920 0.00 0.00 -0.389 OA ATOM 36 H LIG 1 1.036 -2.161 2.749 0.00 0.00 +0.210 HD ENDBRANCH 34 35 BRANCH 34 37 ATOM 37 C LIG 1 2.573 -1.187 0.899 0.00 0.00 +0.129 C BRANCH 37 40 ATOM 38 N LIG 1 4.779 -1.411 1.893 0.00 0.00 -0.304 N ATOM 39 H LIG 1 5.110 -1.055 1.003 0.00 0.00 +0.149 HD ATOM 40 C LIG 1 3.424 -1.439 2.129 0.00 0.00 +0.216 C ATOM 41 O LIG 1 2.942 -1.665 3.235 0.00 0.00 -0.276 OA BRANCH 38 42 ATOM 42 C LIG 1 5.729 -1.473 3.007 0.00 0.00 +0.156 C ATOM 43 C LIG 1 5.910 -2.898 3.518 0.00 0.00 +0.038 C BRANCH 42 46 ATOM 44 N LIG 1 7.622 -1.512 1.451 0.00 0.00 -0.308 N ATOM 45 H LIG 1 7.052 -2.175 0.937 0.00 0.00 +0.149 HD ATOM 46 C LIG 1 7.070 -0.883 2.545 0.00 0.00 +0.233 C ATOM 47 O LIG 1 7.597 0.075 3.106 0.00 0.00 -0.274 OA BRANCH 44 48 ATOM 48 C LIG 1 8.804 -0.998 0.752 0.00 0.00 +0.102 C BRANCH 48 49 ATOM 49 C LIG 1 8.372 -0.068 -0.413 0.00 0.00 +0.145 C BRANCH 49 50 ATOM 50 O LIG 1 7.440 -0.781 -1.247 0.00 0.00 -0.389 OA ATOM 51 H LIG 1 7.353 -0.251 -2.067 0.00 0.00 +0.210 HD ENDBRANCH 49 50 BRANCH 49 52 ATOM 52 C LIG 1 7.716 1.226 0.079 0.00 0.00 +0.153 C BRANCH 52 53 ATOM 53 C LIG 1 7.594 2.216 -1.052 0.00 0.00 +0.309 C ATOM 54 O LIG 1 7.680 1.924 -2.240 0.00 0.00 -0.251 OA BRANCH 53 56 ATOM 55 C LIG 1 7.186 4.465 -1.568 0.00 0.00 +0.280 C ATOM 56 O LIG 1 7.337 3.458 -0.565 0.00 0.00 -0.468 OA ENDBRANCH 53 56 ENDBRANCH 52 53 ENDBRANCH 49 52 ENDBRANCH 48 49 BRANCH 48 57 ATOM 57 C LIG 1 9.633 -2.209 0.274 0.00 0.00 +0.028 C BRANCH 57 58 ATOM 58 C LIG 1 11.013 -1.887 -0.331 0.00 0.00 -0.015 C ATOM 59 C LIG 1 11.699 -3.185 -0.770 0.00 0.00 +0.007 C ATOM 60 C LIG 1 11.916 -1.134 0.648 0.00 0.00 +0.007 C ENDBRANCH 57 58 ENDBRANCH 48 57 ENDBRANCH 44 48 ENDBRANCH 42 46 ENDBRANCH 38 42 ENDBRANCH 37 40 ENDBRANCH 34 37 ENDBRANCH 1 34 BRANCH 1 61 ATOM 61 C LIG 1 0.730 0.778 -0.672 0.00 0.00 +0.028 C BRANCH 61 62 ATOM 62 C LIG 1 1.482 0.416 -1.971 0.00 0.00 -0.015 C ATOM 63 C LIG 1 0.548 -0.149 -3.045 0.00 0.00 +0.007 C ATOM 64 C LIG 1 2.196 1.655 -2.521 0.00 0.00 +0.007 C ENDBRANCH 61 62 ENDBRANCH 1 61 TORSDOF 27