REMARK Name = BDB045554 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.950 1.134 -0.449 0.00 0.00 +0.146 C ATOM 2 C LIG 1 -7.181 0.385 0.056 0.00 0.00 -0.044 C ATOM 3 C LIG 1 -8.446 0.591 -0.748 0.00 0.00 +0.042 C ATOM 4 C LIG 1 -7.207 -0.452 1.112 0.00 0.00 +0.001 C ATOM 5 C LIG 1 -6.118 -0.743 2.017 0.00 0.00 +0.000 C ATOM 6 C LIG 1 -6.031 -1.823 2.809 0.00 0.00 -0.000 C ATOM 7 C LIG 1 -6.954 -2.930 2.881 0.00 0.00 -0.004 C ATOM 8 C LIG 1 -7.195 -3.892 1.972 0.00 0.00 -0.024 C ATOM 9 C LIG 1 -6.609 -4.214 0.608 0.00 0.00 +0.009 C ATOM 10 C LIG 1 -7.627 -3.809 -0.469 0.00 0.00 +0.012 C ATOM 11 C LIG 1 -5.211 -3.673 0.245 0.00 0.00 +0.018 C ATOM 12 C LIG 1 -3.991 -4.370 0.884 0.00 0.00 +0.055 C ATOM 13 C LIG 1 -4.191 -5.091 2.213 0.00 0.00 +0.015 C ATOM 14 C LIG 1 -3.396 -5.346 -0.131 0.00 0.00 +0.167 C ATOM 15 O LIG 1 -3.861 -6.483 -0.267 0.00 0.00 -0.294 OA ATOM 16 C LIG 1 -2.252 -4.810 -1.002 0.00 0.00 +0.216 C ATOM 17 C LIG 1 -1.135 -5.874 -1.047 0.00 0.00 +0.176 C ATOM 18 C LIG 1 0.045 -5.450 -1.907 0.00 0.00 -0.045 C ATOM 19 C LIG 1 0.058 -6.087 -3.276 0.00 0.00 +0.041 C ATOM 20 C LIG 1 1.016 -4.577 -1.561 0.00 0.00 -0.015 C ATOM 21 C LIG 1 1.169 -3.799 -0.267 0.00 0.00 +0.075 C ATOM 22 C LIG 1 2.474 -4.242 0.396 0.00 0.00 +0.020 C ATOM 23 C LIG 1 1.109 -2.279 -0.551 0.00 0.00 +0.143 C ATOM 24 O LIG 1 0.709 -1.842 -1.632 0.00 0.00 -0.297 OA ATOM 25 C LIG 1 1.404 -1.336 0.605 0.00 0.00 +0.119 C ATOM 26 C LIG 1 1.996 0.036 0.256 0.00 0.00 +0.186 C ATOM 27 O LIG 1 1.023 0.859 -0.418 0.00 0.00 -0.459 OA ATOM 28 C LIG 1 0.671 2.009 0.225 0.00 0.00 +0.328 C ATOM 29 O LIG 1 -0.180 2.050 1.107 0.00 0.00 -0.249 OA ATOM 30 C LIG 1 1.466 3.224 -0.298 0.00 0.00 +0.185 C ATOM 31 N LIG 1 0.753 4.509 -0.569 0.00 0.00 -0.282 N ATOM 32 C LIG 1 1.636 5.642 -0.862 0.00 0.00 +0.109 C ATOM 33 C LIG 1 2.732 5.857 0.171 0.00 0.00 +0.019 C ATOM 34 C LIG 1 3.515 4.575 0.387 0.00 0.00 +0.004 C ATOM 35 C LIG 1 -0.407 4.535 -1.376 0.00 0.00 +0.288 C ATOM 36 O LIG 1 -0.613 5.370 -2.254 0.00 0.00 -0.267 OA ATOM 37 C LIG 1 -1.511 3.539 -1.116 0.00 0.00 +0.276 C ATOM 38 O LIG 1 -1.438 2.454 -1.684 0.00 0.00 -0.281 OA ATOM 39 C LIG 1 -2.622 3.983 -0.115 0.00 0.00 +0.240 C ATOM 40 O LIG 1 -3.719 3.087 -0.323 0.00 0.00 -0.339 OA ATOM 41 C LIG 1 -4.833 3.229 0.560 0.00 0.00 +0.125 C ATOM 42 C LIG 1 -5.091 4.689 0.955 0.00 0.00 +0.032 C ATOM 43 C LIG 1 -4.610 5.621 -0.142 0.00 0.00 +0.011 C ATOM 44 C LIG 1 -3.098 5.449 -0.373 0.00 0.00 +0.054 C ATOM 45 C LIG 1 -2.336 6.488 0.464 0.00 0.00 +0.013 C ATOM 46 C LIG 1 2.553 3.467 0.779 0.00 0.00 +0.034 C ATOM 47 C LIG 1 -6.078 2.638 -0.132 0.00 0.00 +0.067 C ENDROOT BRANCH 1 49 ATOM 48 C LIG 1 -4.646 1.187 -2.462 0.00 0.00 +0.194 C ATOM 49 O LIG 1 -5.898 0.886 -1.864 0.00 0.00 -0.375 OA ENDBRANCH 1 49 BRANCH 16 50 ATOM 50 O LIG 1 -2.796 -4.549 -2.300 0.00 0.00 -0.369 OA ATOM 51 C LIG 1 -2.541 -3.220 -2.745 0.00 0.00 +0.195 C ENDBRANCH 16 50 BRANCH 17 52 ATOM 52 O LIG 1 -0.645 -6.132 0.276 0.00 0.00 -0.384 OA ATOM 53 H LIG 1 -0.073 -6.917 0.190 0.00 0.00 +0.210 HD ENDBRANCH 17 52 BRANCH 26 54 ATOM 54 C LIG 1 3.338 0.077 -0.531 0.00 0.00 +0.027 C ATOM 55 C LIG 1 3.243 -0.383 -1.988 0.00 0.00 +0.011 C BRANCH 54 56 ATOM 56 C LIG 1 4.471 -0.648 0.226 0.00 0.00 +0.010 C BRANCH 56 57 ATOM 57 C LIG 1 5.892 -0.422 -0.344 0.00 0.00 -0.008 C ATOM 58 C LIG 1 6.258 1.072 -0.377 0.00 0.00 +0.037 C ATOM 59 C LIG 1 7.770 1.295 -0.355 0.00 0.00 +0.147 C ATOM 60 C LIG 1 8.380 0.779 0.974 0.00 0.00 +0.147 C ATOM 61 C LIG 1 7.608 -0.425 1.539 0.00 0.00 +0.034 C ATOM 62 C LIG 1 6.934 -1.243 0.442 0.00 0.00 +0.006 C BRANCH 59 63 ATOM 63 O LIG 1 7.974 2.713 -0.496 0.00 0.00 -0.377 OA ATOM 64 C LIG 1 9.220 3.036 -1.098 0.00 0.00 +0.194 C ENDBRANCH 59 63 BRANCH 60 65 ATOM 65 O LIG 1 9.734 0.367 0.709 0.00 0.00 -0.372 OA BRANCH 65 66 ATOM 66 C LIG 1 10.702 0.853 1.649 0.00 0.00 +0.188 C BRANCH 66 67 ATOM 67 C LIG 1 10.638 0.167 3.015 0.00 0.00 +0.184 C BRANCH 67 68 ATOM 68 O LIG 1 9.570 0.676 3.813 0.00 0.00 -0.393 OA ATOM 69 H LIG 1 9.743 1.622 3.966 0.00 0.00 +0.209 HD ENDBRANCH 67 68 ENDBRANCH 66 67 ENDBRANCH 65 66 ENDBRANCH 60 65 ENDBRANCH 56 57 ENDBRANCH 54 56 ENDBRANCH 26 54 BRANCH 39 70 ATOM 70 O LIG 1 -2.174 3.835 1.226 0.00 0.00 -0.358 OA ATOM 71 H LIG 1 -1.699 2.976 1.272 0.00 0.00 +0.213 HD ENDBRANCH 39 70 TORSDOF 12