REMARK Name = BDB043196 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.560 -2.708 -1.233 0.00 0.00 +0.197 C ATOM 2 C LIG 1 -2.274 -3.957 -0.707 0.00 0.00 +0.237 C ATOM 3 O LIG 1 -1.760 -5.071 -0.859 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -3.463 -3.894 -0.043 0.00 0.00 -0.308 N ATOM 5 H LIG 1 -3.806 -4.829 0.165 0.00 0.00 +0.149 HD ATOM 6 C LIG 1 -4.415 -2.803 0.271 0.00 0.00 +0.113 C ATOM 7 C LIG 1 -5.145 -2.334 -1.011 0.00 0.00 +0.243 C ATOM 8 C LIG 1 -5.802 -0.959 -0.953 0.00 0.00 +0.338 C ATOM 9 O LIG 1 -7.010 -0.785 -0.867 0.00 0.00 -0.248 OA ATOM 10 O LIG 1 -4.866 0.011 -1.120 0.00 0.00 -0.458 OA ATOM 11 C LIG 1 -5.322 1.296 -1.605 0.00 0.00 +0.190 C ATOM 12 C LIG 1 -4.633 1.496 -2.968 0.00 0.00 +0.046 C ATOM 13 C LIG 1 -3.101 1.617 -2.890 0.00 0.00 +0.015 C ATOM 14 C LIG 1 -2.403 0.973 -4.092 0.00 0.00 +0.121 C ATOM 15 C LIG 1 -2.390 -0.542 -4.064 0.00 0.00 +0.307 C ATOM 16 O LIG 1 -2.470 -1.247 -5.061 0.00 0.00 -0.251 OA ATOM 17 O LIG 1 -2.222 -1.015 -2.804 0.00 0.00 -0.462 OA ATOM 18 C LIG 1 -1.952 -2.425 -2.690 0.00 0.00 +0.263 C ENDROOT BRANCH 1 20 ATOM 19 C LIG 1 0.792 -1.902 -1.166 0.00 0.00 +0.234 C ATOM 20 N LIG 1 -0.114 -2.936 -1.095 0.00 0.00 -0.300 N ATOM 21 H LIG 1 0.188 -3.899 -0.972 0.00 0.00 +0.150 HD ATOM 22 O LIG 1 0.435 -0.734 -1.318 0.00 0.00 -0.274 OA BRANCH 19 23 ATOM 23 C LIG 1 2.277 -2.305 -1.027 0.00 0.00 +0.166 C BRANCH 23 25 ATOM 24 C LIG 1 3.781 -0.705 0.133 0.00 0.00 +0.401 C ATOM 25 N LIG 1 3.067 -1.082 -0.957 0.00 0.00 -0.270 N ATOM 26 H LIG 1 2.791 -0.324 -1.566 0.00 0.00 +0.153 HD ATOM 27 O LIG 1 3.987 -1.389 1.122 0.00 0.00 -0.226 OA BRANCH 24 28 ATOM 28 O LIG 1 4.227 0.557 -0.063 0.00 0.00 -0.449 OA BRANCH 28 29 ATOM 29 C LIG 1 5.085 1.063 0.971 0.00 0.00 +0.252 C BRANCH 29 30 ATOM 30 C LIG 1 5.618 2.420 0.509 0.00 0.00 +0.145 C BRANCH 30 32 ATOM 31 C LIG 1 7.744 2.669 1.742 0.00 0.00 +0.214 C ATOM 32 N LIG 1 6.452 3.088 1.490 0.00 0.00 -0.312 N ATOM 33 H LIG 1 6.098 3.920 1.947 0.00 0.00 +0.149 HD ATOM 34 O LIG 1 8.241 1.696 1.191 0.00 0.00 -0.276 OA BRANCH 31 35 ATOM 35 C LIG 1 8.457 3.561 2.750 0.00 0.00 +0.102 C BRANCH 35 37 ATOM 36 C LIG 1 9.778 1.735 3.937 0.00 0.00 +0.011 C ATOM 37 C LIG 1 9.853 3.105 3.241 0.00 0.00 -0.029 C ATOM 38 C LIG 1 10.873 3.051 2.091 0.00 0.00 +0.011 C ATOM 39 C LIG 1 10.351 4.139 4.272 0.00 0.00 +0.011 C ENDBRANCH 35 37 ENDBRANCH 31 35 ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 24 28 ENDBRANCH 23 25 BRANCH 23 40 ATOM 40 C LIG 1 2.764 -3.230 -2.156 0.00 0.00 +0.067 C BRANCH 40 41 ATOM 41 C LIG 1 2.686 -2.636 -3.545 0.00 0.00 -0.045 A ATOM 42 C LIG 1 1.608 -2.936 -4.387 0.00 0.00 +0.004 A ATOM 43 C LIG 1 1.508 -2.351 -5.651 0.00 0.00 +0.000 A ATOM 44 C LIG 1 2.493 -1.470 -6.092 0.00 0.00 +0.000 A ATOM 45 C LIG 1 3.583 -1.180 -5.274 0.00 0.00 +0.000 A ATOM 46 C LIG 1 3.681 -1.761 -4.009 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 23 40 ENDBRANCH 19 23 ENDBRANCH 1 20 BRANCH 7 47 ATOM 47 O LIG 1 -6.124 -3.333 -1.363 0.00 0.00 -0.379 OA ATOM 48 H LIG 1 -6.999 -2.972 -1.109 0.00 0.00 +0.211 HD ENDBRANCH 7 47 BRANCH 6 49 ATOM 49 C LIG 1 -3.859 -1.690 1.189 0.00 0.00 +0.029 C BRANCH 49 50 ATOM 50 C LIG 1 -3.350 -2.082 2.600 0.00 0.00 -0.009 C ATOM 51 C LIG 1 -4.378 -2.868 3.441 0.00 0.00 +0.003 C ATOM 52 C LIG 1 -3.981 -4.325 3.644 0.00 0.00 +0.000 C ATOM 53 C LIG 1 -2.617 -4.460 4.323 0.00 0.00 +0.000 C ATOM 54 C LIG 1 -1.639 -3.338 3.968 0.00 0.00 +0.000 C ATOM 55 C LIG 1 -1.953 -2.726 2.607 0.00 0.00 +0.003 C ENDBRANCH 49 50 ENDBRANCH 6 49 BRANCH 11 56 ATOM 56 C LIG 1 -4.999 2.373 -0.546 0.00 0.00 +0.129 C BRANCH 56 57 ATOM 57 N LIG 1 -5.287 3.756 -0.964 0.00 0.00 -0.295 NA ATOM 58 C LIG 1 -6.726 3.969 -1.239 0.00 0.00 +0.112 C ATOM 59 C LIG 1 -7.123 5.449 -1.123 0.00 0.00 +0.175 C ATOM 60 O LIG 1 -6.950 5.964 0.204 0.00 0.00 -0.377 OA ATOM 61 C LIG 1 -5.906 5.303 0.934 0.00 0.00 +0.175 C ATOM 62 C LIG 1 -4.799 4.745 0.025 0.00 0.00 +0.112 C ENDBRANCH 56 57 ENDBRANCH 11 56 TORSDOF 16