REMARK Name = BDB043862 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.390 -1.541 1.648 0.00 0.00 +0.170 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -2.279 -0.790 0.724 0.00 0.00 -0.228 N ATOM 3 C LIG 1 -2.178 -0.976 -0.647 0.00 0.00 +0.228 C ATOM 4 O LIG 1 -1.080 -0.962 -1.206 0.00 0.00 -0.275 OA ATOM 5 C LIG 1 -3.478 -1.360 -1.419 0.00 0.00 +0.042 C ATOM 6 C LIG 1 -3.186 -1.341 -2.935 0.00 0.00 +0.020 C ATOM 7 C LIG 1 -3.817 -2.819 -1.042 0.00 0.00 +0.020 C ATOM 8 C LIG 1 -4.730 -0.510 -1.099 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -4.746 0.919 -1.647 0.00 0.00 +0.097 C ATOM 10 C LIG 1 -5.088 1.896 -0.547 0.00 0.00 +0.214 C ATOM 11 O LIG 1 -6.212 2.379 -0.432 0.00 0.00 -0.276 OA ATOM 12 N LIG 1 -4.117 2.195 0.357 0.00 0.00 -0.304 N ATOM 13 H LIG 1 -4.442 2.757 1.137 0.00 0.00 +0.149 HD ATOM 14 C LIG 1 -2.753 1.669 0.408 0.00 0.00 +0.164 C ATOM 15 C LIG 1 -2.762 0.399 1.286 0.00 0.00 +0.243 C ATOM 16 O LIG 1 -3.167 0.446 2.451 0.00 0.00 -0.273 OA BRANCH 14 17 ATOM 17 C LIG 1 -1.787 2.685 1.050 0.00 0.00 +0.067 C BRANCH 17 18 ATOM 18 C LIG 1 -1.657 3.959 0.248 0.00 0.00 -0.045 A ATOM 19 C LIG 1 -2.221 5.154 0.716 0.00 0.00 +0.004 A ATOM 20 C LIG 1 -2.119 6.326 -0.036 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -1.455 6.316 -1.260 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -0.892 5.134 -1.734 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -0.989 3.961 -0.984 0.00 0.00 +0.004 A ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 1 2 BRANCH 1 26 ATOM 24 N LIG 1 0.569 -0.260 0.802 0.00 0.00 -0.302 N ATOM 25 H LIG 1 0.235 -0.504 -0.134 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -0.061 -0.788 1.900 0.00 0.00 +0.235 C ATOM 27 O LIG 1 0.453 -0.740 3.018 0.00 0.00 -0.274 OA BRANCH 24 28 ATOM 28 C LIG 1 1.927 0.273 0.875 0.00 0.00 +0.163 C BRANCH 28 31 ATOM 29 N LIG 1 3.371 1.942 -0.216 0.00 0.00 -0.314 N ATOM 30 H LIG 1 3.914 1.899 0.636 0.00 0.00 +0.149 HD ATOM 31 C LIG 1 2.184 1.241 -0.299 0.00 0.00 +0.234 C ATOM 32 O LIG 1 1.392 1.385 -1.229 0.00 0.00 -0.274 OA BRANCH 29 33 ATOM 33 C LIG 1 3.767 2.913 -1.219 0.00 0.00 +0.107 C BRANCH 33 34 ATOM 34 C LIG 1 3.190 4.317 -0.958 0.00 0.00 +0.003 C ATOM 35 C LIG 1 3.731 4.895 0.355 0.00 0.00 +0.009 C BRANCH 34 37 ATOM 36 C LIG 1 2.929 6.625 -2.061 0.00 0.00 +0.004 C ATOM 37 C LIG 1 3.515 5.224 -2.162 0.00 0.00 +0.001 C ENDBRANCH 34 37 ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 28 31 BRANCH 28 38 ATOM 38 C LIG 1 2.996 -0.833 0.969 0.00 0.00 +0.069 C BRANCH 38 39 ATOM 39 C LIG 1 2.888 -1.951 -0.035 0.00 0.00 -0.020 A ATOM 40 C LIG 1 3.134 -3.341 0.228 0.00 0.00 +0.003 A ATOM 41 C LIG 1 2.931 -4.040 -0.962 0.00 0.00 +0.047 A ATOM 42 C LIG 1 3.091 -5.427 -1.067 0.00 0.00 +0.026 A ATOM 43 C LIG 1 3.481 -6.123 0.080 0.00 0.00 +0.002 A ATOM 44 C LIG 1 3.695 -5.457 1.283 0.00 0.00 +0.001 A ATOM 45 N LIG 1 2.576 -3.116 -1.915 0.00 0.00 -0.360 N ATOM 46 H LIG 1 2.365 -3.335 -2.878 0.00 0.00 +0.165 HD ATOM 47 C LIG 1 3.519 -4.071 1.372 0.00 0.00 +0.010 A ATOM 48 C LIG 1 2.573 -1.858 -1.377 0.00 0.00 +0.087 A ENDBRANCH 38 39 ENDBRANCH 28 38 ENDBRANCH 24 28 ENDBRANCH 1 26 BRANCH 1 49 ATOM 49 C LIG 1 -1.106 -2.989 1.204 0.00 0.00 +0.032 C BRANCH 49 50 ATOM 50 C LIG 1 -0.458 -3.836 2.306 0.00 0.00 +0.004 C BRANCH 50 51 ATOM 51 C LIG 1 -0.274 -5.286 1.844 0.00 0.00 +0.015 C BRANCH 51 52 ATOM 52 C LIG 1 0.344 -6.178 2.920 0.00 0.00 +0.077 C BRANCH 52 53 ATOM 53 N LIG 1 -0.561 -6.360 4.049 0.00 0.00 -0.330 NA ATOM 54 H LIG 1 -0.131 -6.983 4.731 0.00 0.00 +0.118 HD ATOM 55 H LIG 1 -1.412 -6.824 3.735 0.00 0.00 +0.118 HD ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 1 49 TORSDOF 16