REMARK Name = BDB026588 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.554 -3.003 2.082 0.00 0.00 -0.006 A ATOM 2 C LIG 1 -3.097 -3.131 0.766 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -3.248 -2.076 -0.141 0.00 0.00 +0.126 A ATOM 4 C LIG 1 -3.901 -0.895 0.234 0.00 0.00 +0.011 A ATOM 5 C LIG 1 -4.355 -0.775 1.558 0.00 0.00 +0.009 A ATOM 6 C LIG 1 -4.180 -1.816 2.474 0.00 0.00 +0.009 A ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 -5.812 -5.015 3.171 0.00 0.00 +0.067 C ATOM 8 C LIG 1 -4.366 -4.986 3.515 0.00 0.00 +0.053 A ATOM 9 C LIG 1 -3.414 -4.105 3.025 0.00 0.00 +0.042 A ATOM 10 S LIG 1 -1.882 -4.457 3.716 0.00 0.00 -0.075 S ATOM 11 C LIG 1 -2.597 -5.734 4.606 0.00 0.00 +0.156 A ATOM 12 N LIG 1 -3.883 -5.923 4.418 0.00 0.00 -0.252 NA ENDBRANCH 1 9 BRANCH 3 13 ATOM 13 O LIG 1 -2.842 -2.224 -1.438 0.00 0.00 -0.489 OA BRANCH 13 14 ATOM 14 C LIG 1 -1.431 -2.422 -1.588 0.00 0.00 +0.257 C BRANCH 14 15 ATOM 15 C LIG 1 -0.757 -1.141 -2.090 0.00 0.00 +0.201 C BRANCH 15 16 ATOM 16 O LIG 1 -0.650 -0.095 -1.121 0.00 0.00 -0.374 OA BRANCH 16 17 ATOM 17 C LIG 1 0.085 -0.377 0.074 0.00 0.00 +0.188 C BRANCH 17 18 ATOM 18 C LIG 1 1.500 -0.931 -0.130 0.00 0.00 +0.188 C BRANCH 18 19 ATOM 19 O LIG 1 2.316 0.035 -0.792 0.00 0.00 -0.374 OA BRANCH 19 20 ATOM 20 C LIG 1 3.526 -0.494 -1.342 0.00 0.00 +0.201 C BRANCH 20 21 ATOM 21 C LIG 1 4.512 -1.033 -0.298 0.00 0.00 +0.257 C BRANCH 21 22 ATOM 22 O LIG 1 4.897 -0.033 0.646 0.00 0.00 -0.488 OA BRANCH 22 23 ATOM 23 C LIG 1 5.903 0.829 0.327 0.00 0.00 +0.139 A ATOM 24 C LIG 1 6.171 1.819 1.265 0.00 0.00 +0.156 A ATOM 25 N LIG 1 7.123 2.774 1.132 0.00 0.00 -0.253 NA ATOM 26 C LIG 1 7.874 2.752 0.004 0.00 0.00 +0.079 A ATOM 27 C LIG 1 7.672 1.798 -0.993 0.00 0.00 +0.030 A ATOM 28 C LIG 1 6.681 0.827 -0.825 0.00 0.00 +0.049 A BRANCH 26 29 ATOM 29 C LIG 1 8.893 3.855 -0.185 0.00 0.00 +0.284 C BRANCH 29 30 ATOM 30 O LIG 1 9.708 4.057 0.974 0.00 0.00 -0.486 OA BRANCH 30 31 ATOM 31 C LIG 1 10.930 3.449 1.037 0.00 0.00 +0.123 A ATOM 32 C LIG 1 11.363 2.392 0.225 0.00 0.00 +0.077 A ATOM 33 C LIG 1 12.665 1.904 0.414 0.00 0.00 +0.113 A ATOM 34 C LIG 1 13.461 2.463 1.399 0.00 0.00 +0.156 A ATOM 35 O LIG 1 14.667 1.831 1.375 0.00 0.00 -0.434 OA ATOM 36 C LIG 1 14.542 0.913 0.361 0.00 0.00 +0.249 A ATOM 37 C LIG 1 13.068 3.489 2.244 0.00 0.00 +0.052 A ATOM 38 N LIG 1 13.359 0.912 -0.238 0.00 0.00 -0.207 NA ATOM 39 C LIG 1 11.770 3.970 2.036 0.00 0.00 +0.049 A BRANCH 36 40 ATOM 40 C LIG 1 15.669 0.064 0.022 0.00 0.00 +0.146 A ATOM 41 N LIG 1 16.789 0.185 0.674 0.00 0.00 -0.164 NA ATOM 42 N LIG 1 17.846 -0.629 0.319 0.00 0.00 -0.232 N ATOM 43 C LIG 1 19.074 -0.419 1.062 0.00 0.00 +0.176 C ATOM 44 C LIG 1 17.808 -1.550 -0.718 0.00 0.00 +0.267 A ATOM 45 O LIG 1 18.745 -2.253 -1.082 0.00 0.00 -0.266 OA ATOM 46 C LIG 1 16.514 -1.670 -1.421 0.00 0.00 +0.074 A ATOM 47 C LIG 1 15.475 -0.908 -1.080 0.00 0.00 +0.040 A ENDBRANCH 36 40 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 3 13 BRANCH 4 48 ATOM 48 C LIG 1 -4.162 0.225 -0.747 0.00 0.00 +0.143 C BRANCH 48 49 ATOM 49 N LIG 1 -5.516 0.153 -1.262 0.00 0.00 -0.310 N ATOM 50 H LIG 1 -6.242 0.501 -0.643 0.00 0.00 +0.149 HD ATOM 51 C LIG 1 -5.798 -0.384 -2.496 0.00 0.00 +0.234 C ATOM 52 O LIG 1 -4.918 -0.739 -3.280 0.00 0.00 -0.274 OA BRANCH 51 53 ATOM 53 C LIG 1 -7.301 -0.607 -2.813 0.00 0.00 +0.164 C ATOM 54 N LIG 1 -8.097 0.621 -2.718 0.00 0.00 -0.286 N ATOM 55 C LIG 1 -8.886 1.087 -1.691 0.00 0.00 +0.237 C ATOM 56 O LIG 1 -9.454 2.179 -1.784 0.00 0.00 -0.274 OA ATOM 57 C LIG 1 -8.072 1.329 -3.991 0.00 0.00 +0.140 C ATOM 58 C LIG 1 -7.435 0.361 -4.996 0.00 0.00 +0.134 C ATOM 59 C LIG 1 -7.492 -0.990 -4.280 0.00 0.00 +0.065 C BRANCH 58 60 ATOM 60 O LIG 1 -8.163 0.284 -6.213 0.00 0.00 -0.390 OA ATOM 61 H LIG 1 -8.111 1.155 -6.642 0.00 0.00 +0.210 HD ENDBRANCH 58 60 BRANCH 55 62 ATOM 62 C LIG 1 -9.108 0.175 -0.455 0.00 0.00 +0.165 C BRANCH 62 63 ATOM 63 N LIG 1 -9.225 1.001 0.749 0.00 0.00 -0.281 N ATOM 64 C LIG 1 -8.080 1.572 1.297 0.00 0.00 +0.248 C ATOM 65 O LIG 1 -6.925 1.307 1.020 0.00 0.00 -0.270 OA ATOM 66 C LIG 1 -8.515 2.606 2.239 0.00 0.00 +0.042 A ATOM 67 C LIG 1 -9.901 2.706 2.152 0.00 0.00 -0.018 A ATOM 68 C LIG 1 -10.582 3.630 2.923 0.00 0.00 +0.006 A ATOM 69 C LIG 1 -9.839 4.448 3.782 0.00 0.00 +0.000 A ATOM 70 C LIG 1 -8.438 4.335 3.859 0.00 0.00 +0.001 A ATOM 71 C LIG 1 -7.757 3.403 3.075 0.00 0.00 +0.013 A ATOM 72 C LIG 1 -10.422 1.735 1.143 0.00 0.00 +0.144 C ENDBRANCH 62 63 BRANCH 62 73 ATOM 73 C LIG 1 -10.223 -0.874 -0.703 0.00 0.00 +0.012 C ATOM 74 C LIG 1 -11.600 -0.310 -1.061 0.00 0.00 +0.009 C ATOM 75 C LIG 1 -10.337 -1.855 0.467 0.00 0.00 +0.009 C ENDBRANCH 62 73 ENDBRANCH 55 62 ENDBRANCH 51 53 ENDBRANCH 48 49 ENDBRANCH 4 48 TORSDOF 23