REMARK Name = BDB033526 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.144 -0.364 -1.027 0.00 0.00 -0.284 N ATOM 2 H LIG 1 -1.386 -1.340 -1.143 0.00 0.00 +0.155 HD ENDROOT BRANCH 1 7 ATOM 3 C LIG 1 -4.579 0.882 -0.878 0.00 0.00 +0.076 A ATOM 4 N LIG 1 -4.508 1.806 0.100 0.00 0.00 -0.235 NA ATOM 5 C LIG 1 -3.314 1.959 0.682 0.00 0.00 +0.223 A ATOM 6 N LIG 1 -2.201 1.284 0.382 0.00 0.00 -0.221 NA ATOM 7 C LIG 1 -2.279 0.360 -0.584 0.00 0.00 +0.128 A ATOM 8 C LIG 1 -3.473 0.137 -1.253 0.00 0.00 +0.072 A BRANCH 3 14 ATOM 9 C LIG 1 -8.779 3.025 -2.553 0.00 0.00 +0.044 C ATOM 10 C LIG 1 -7.979 1.762 -2.365 0.00 0.00 -0.045 A ATOM 11 C LIG 1 -8.458 0.500 -2.780 0.00 0.00 -0.025 A ATOM 12 C LIG 1 -7.655 -0.627 -2.532 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -6.399 -0.510 -1.923 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -5.898 0.736 -1.526 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -6.712 1.858 -1.754 0.00 0.00 +0.013 A BRANCH 11 16 ATOM 16 C LIG 1 -9.843 0.348 -3.401 0.00 0.00 +0.101 C ATOM 17 C LIG 1 -9.946 -0.762 -4.454 0.00 0.00 +0.033 C BRANCH 16 18 ATOM 18 N LIG 1 -10.809 0.143 -2.339 0.00 0.00 -0.301 N ATOM 19 H LIG 1 -10.491 -0.206 -1.440 0.00 0.00 +0.150 HD ATOM 20 C LIG 1 -12.155 0.421 -2.475 0.00 0.00 +0.302 C ATOM 21 O LIG 1 -12.630 0.856 -3.522 0.00 0.00 -0.265 OA BRANCH 20 22 ATOM 22 C LIG 1 -12.922 0.149 -1.276 0.00 0.00 +0.313 A ATOM 23 O LIG 1 -14.265 0.376 -1.264 0.00 0.00 -0.328 OA ATOM 24 N LIG 1 -14.712 0.026 0.012 0.00 0.00 -0.060 NA ATOM 25 C LIG 1 -13.595 -0.379 0.635 0.00 0.00 +0.178 A ATOM 26 N LIG 1 -12.456 -0.316 -0.133 0.00 0.00 -0.187 NA BRANCH 25 27 ATOM 27 C LIG 1 -13.595 -0.850 2.069 0.00 0.00 +0.025 C ATOM 28 C LIG 1 -12.217 -1.418 2.467 0.00 0.00 +0.019 C ATOM 29 C LIG 1 -13.924 0.325 3.009 0.00 0.00 +0.019 C ATOM 30 C LIG 1 -14.644 -1.963 2.270 0.00 0.00 +0.019 C ENDBRANCH 25 27 ENDBRANCH 20 22 ENDBRANCH 16 18 ENDBRANCH 11 16 ENDBRANCH 3 14 ENDBRANCH 1 7 BRANCH 1 31 ATOM 31 C LIG 1 0.185 -0.281 -0.548 0.00 0.00 +0.124 A ATOM 32 N LIG 1 0.534 0.503 0.482 0.00 0.00 -0.238 NA ATOM 33 C LIG 1 1.845 0.562 0.836 0.00 0.00 +0.136 A ATOM 34 C LIG 1 2.898 -0.111 0.213 0.00 0.00 +0.048 A ATOM 35 C LIG 1 2.498 -0.930 -0.843 0.00 0.00 +0.028 A ATOM 36 C LIG 1 1.155 -1.013 -1.230 0.00 0.00 +0.045 A BRANCH 34 37 ATOM 37 N LIG 1 4.223 -0.007 0.605 0.00 0.00 -0.326 N ATOM 38 C LIG 1 4.591 0.653 1.870 0.00 0.00 +0.120 C ATOM 39 C LIG 1 6.080 0.398 2.200 0.00 0.00 +0.103 C ATOM 40 N LIG 1 7.005 0.965 1.196 0.00 0.00 -0.299 NA ATOM 41 C LIG 1 6.440 0.862 -0.168 0.00 0.00 +0.103 C ATOM 42 C LIG 1 5.313 -0.182 -0.372 0.00 0.00 +0.120 C BRANCH 40 43 ATOM 43 C LIG 1 8.344 0.368 1.318 0.00 0.00 +0.089 C BRANCH 43 44 ATOM 44 C LIG 1 9.427 1.250 0.672 0.00 0.00 +0.050 C BRANCH 44 45 ATOM 45 C LIG 1 10.801 0.637 0.793 0.00 0.00 -0.046 A ATOM 46 C LIG 1 11.276 -0.246 -0.180 0.00 0.00 +0.005 A ATOM 47 C LIG 1 12.554 -0.810 -0.068 0.00 0.00 +0.024 A ATOM 48 C LIG 1 13.392 -0.517 1.020 0.00 0.00 +0.038 A ATOM 49 C LIG 1 12.895 0.359 1.995 0.00 0.00 +0.024 A ATOM 50 C LIG 1 11.618 0.927 1.887 0.00 0.00 +0.005 A BRANCH 48 51 ATOM 51 N LIG 1 14.714 -1.074 1.115 0.00 0.00 -0.255 N ATOM 52 C LIG 1 15.344 -1.297 2.345 0.00 0.00 +0.313 C ATOM 53 O LIG 1 14.893 -1.052 3.461 0.00 0.00 -0.252 OA ATOM 54 N LIG 1 16.599 -1.855 2.268 0.00 0.00 -0.240 N ATOM 55 H LIG 1 17.040 -2.028 3.159 0.00 0.00 +0.159 HD ATOM 56 C LIG 1 17.446 -1.787 1.198 0.00 0.00 +0.222 C ATOM 57 O LIG 1 18.645 -2.029 1.310 0.00 0.00 -0.275 OA ATOM 58 C LIG 1 16.840 -1.306 -0.083 0.00 0.00 +0.115 C ATOM 59 C LIG 1 15.357 -1.615 -0.080 0.00 0.00 +0.124 C ENDBRANCH 48 51 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 40 43 ENDBRANCH 34 37 ENDBRANCH 1 31 TORSDOF 12