REMARK Name = BDB004275 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.785 0.766 0.613 0.00 0.00 +0.078 C ATOM 2 C LIG 1 1.511 1.468 1.106 0.00 0.00 +0.028 C ATOM 3 C LIG 1 0.461 0.451 1.551 0.00 0.00 +0.085 C ATOM 4 N LIG 1 -0.025 -0.361 0.423 0.00 0.00 -0.299 NA ATOM 5 C LIG 1 1.043 -0.686 -0.539 0.00 0.00 +0.085 C ATOM 6 C LIG 1 2.461 -0.615 0.028 0.00 0.00 +0.028 C ENDROOT BRANCH 1 16 ATOM 7 N LIG 1 11.732 -0.218 0.220 0.00 0.00 -0.282 N ATOM 8 C LIG 1 10.754 -0.050 -0.745 0.00 0.00 +0.248 C ATOM 9 O LIG 1 10.879 -0.036 -1.952 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 9.472 0.067 -0.042 0.00 0.00 +0.042 A ATOM 11 C LIG 1 9.713 -0.113 1.329 0.00 0.00 -0.018 A ATOM 12 C LIG 1 8.675 -0.069 2.245 0.00 0.00 +0.011 A ATOM 13 C LIG 1 7.404 0.156 1.729 0.00 0.00 -0.025 A ATOM 14 C LIG 1 6.108 0.246 2.473 0.00 0.00 +0.143 C ATOM 15 N LIG 1 5.113 0.431 1.420 0.00 0.00 -0.293 N ATOM 16 C LIG 1 3.792 0.609 1.755 0.00 0.00 +0.219 C ATOM 17 O LIG 1 3.429 0.595 2.932 0.00 0.00 -0.275 OA ATOM 18 C LIG 1 5.718 0.545 0.091 0.00 0.00 +0.143 C ATOM 19 C LIG 1 7.176 0.332 0.346 0.00 0.00 -0.025 A ATOM 20 C LIG 1 8.213 0.291 -0.572 0.00 0.00 +0.019 A ATOM 21 C LIG 1 11.166 -0.364 1.554 0.00 0.00 +0.144 C BRANCH 7 28 ATOM 22 O LIG 1 14.523 -1.312 -3.896 0.00 0.00 -0.275 OA ATOM 23 C LIG 1 14.093 -1.051 -2.774 0.00 0.00 +0.219 C ATOM 24 N LIG 1 13.761 -2.056 -1.905 0.00 0.00 -0.255 N ATOM 25 H LIG 1 13.819 -2.991 -2.284 0.00 0.00 +0.158 HD ATOM 26 C LIG 1 13.232 -1.953 -0.645 0.00 0.00 +0.240 C ATOM 27 O LIG 1 12.828 -2.954 -0.051 0.00 0.00 -0.273 OA ATOM 28 C LIG 1 13.128 -0.551 -0.043 0.00 0.00 +0.163 C ATOM 29 C LIG 1 13.930 0.504 -0.800 0.00 0.00 +0.041 C ATOM 30 C LIG 1 13.883 0.367 -2.310 0.00 0.00 +0.098 C ENDBRANCH 7 28 ENDBRANCH 1 16 BRANCH 4 31 ATOM 31 C LIG 1 -0.823 -1.549 0.833 0.00 0.00 +0.060 C ATOM 32 C LIG 1 -1.661 -2.106 -0.345 0.00 0.00 +0.038 C ATOM 33 C LIG 1 -2.813 -1.169 -0.711 0.00 0.00 +0.106 C ATOM 34 N LIG 1 -3.681 -1.001 0.465 0.00 0.00 -0.330 N ATOM 35 C LIG 1 -2.977 -0.412 1.617 0.00 0.00 +0.106 C ATOM 36 C LIG 1 -1.807 -1.316 2.006 0.00 0.00 +0.038 C BRANCH 34 37 ATOM 37 C LIG 1 -4.881 -0.312 0.200 0.00 0.00 +0.030 A ATOM 38 C LIG 1 -4.934 0.927 -0.446 0.00 0.00 +0.023 A ATOM 39 C LIG 1 -6.155 1.579 -0.648 0.00 0.00 +0.006 A ATOM 40 C LIG 1 -7.357 1.015 -0.196 0.00 0.00 -0.039 A ATOM 41 C LIG 1 -7.303 -0.234 0.440 0.00 0.00 +0.006 A ATOM 42 C LIG 1 -6.081 -0.881 0.640 0.00 0.00 +0.023 A BRANCH 40 43 ATOM 43 C LIG 1 -8.673 1.751 -0.433 0.00 0.00 +0.063 C ATOM 44 C LIG 1 -9.352 1.356 -1.770 0.00 0.00 +0.068 C ATOM 45 C LIG 1 -10.710 2.065 -1.850 0.00 0.00 +0.238 C ATOM 46 O LIG 1 -11.595 1.780 -0.766 0.00 0.00 -0.491 OA ATOM 47 C LIG 1 -11.035 1.836 0.482 0.00 0.00 +0.128 A ATOM 48 C LIG 1 -11.949 1.886 1.538 0.00 0.00 +0.091 A ATOM 49 C LIG 1 -11.486 1.950 2.846 0.00 0.00 +0.120 A ATOM 50 C LIG 1 -10.126 1.977 3.113 0.00 0.00 +0.046 A ATOM 51 C LIG 1 -9.214 1.915 2.058 0.00 0.00 +0.011 A ATOM 52 C LIG 1 -9.656 1.804 0.726 0.00 0.00 +0.003 A BRANCH 44 53 ATOM 53 C LIG 1 -9.446 -0.134 -2.095 0.00 0.00 -0.040 A ATOM 54 C LIG 1 -8.652 -0.657 -3.133 0.00 0.00 +0.004 A ATOM 55 C LIG 1 -8.698 -2.013 -3.464 0.00 0.00 +0.000 A ATOM 56 C LIG 1 -9.536 -2.873 -2.761 0.00 0.00 +0.000 A ATOM 57 C LIG 1 -10.327 -2.376 -1.730 0.00 0.00 +0.000 A ATOM 58 C LIG 1 -10.283 -1.019 -1.400 0.00 0.00 +0.004 A ENDBRANCH 44 53 BRANCH 49 59 ATOM 59 O LIG 1 -12.344 1.994 3.904 0.00 0.00 -0.507 OA ATOM 60 H LIG 1 -13.254 1.964 3.562 0.00 0.00 +0.292 HD ENDBRANCH 49 59 ENDBRANCH 40 43 ENDBRANCH 34 37 ENDBRANCH 4 31 TORSDOF 7