REMARK Name = BDB004328 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.850 -1.624 0.533 0.00 0.00 -0.330 N ATOM 2 C LIG 1 -2.300 -1.148 1.810 0.00 0.00 +0.105 C ATOM 3 C LIG 1 -1.403 0.073 1.578 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -0.310 -0.173 0.517 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -0.960 -0.727 -0.765 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -1.837 -1.945 -0.481 0.00 0.00 +0.105 C ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -5.776 -0.369 -1.453 0.00 0.00 +0.126 A ATOM 8 C LIG 1 -6.819 -0.459 -0.518 0.00 0.00 +0.003 A ATOM 9 C LIG 1 -6.500 -0.933 0.761 0.00 0.00 +0.009 A ATOM 10 C LIG 1 -5.188 -1.299 1.093 0.00 0.00 +0.023 A ATOM 11 C LIG 1 -4.134 -1.217 0.173 0.00 0.00 +0.033 A ATOM 12 C LIG 1 -4.470 -0.765 -1.112 0.00 0.00 +0.069 A BRANCH 8 13 ATOM 13 C LIG 1 -8.248 -0.047 -0.885 0.00 0.00 +0.067 C ATOM 14 C LIG 1 -8.664 1.381 -0.442 0.00 0.00 +0.068 C ATOM 15 C LIG 1 -9.071 1.362 1.034 0.00 0.00 +0.238 C ATOM 16 O LIG 1 -10.194 0.508 1.280 0.00 0.00 -0.491 OA ATOM 17 C LIG 1 -10.169 -0.707 0.651 0.00 0.00 +0.128 A ATOM 18 C LIG 1 -11.127 -1.626 1.081 0.00 0.00 +0.091 A ATOM 19 C LIG 1 -11.191 -2.884 0.495 0.00 0.00 +0.120 A ATOM 20 C LIG 1 -10.314 -3.242 -0.522 0.00 0.00 +0.046 A ATOM 21 C LIG 1 -9.364 -2.320 -0.962 0.00 0.00 +0.011 A ATOM 22 C LIG 1 -9.287 -1.040 -0.383 0.00 0.00 +0.003 A BRANCH 14 23 ATOM 23 C LIG 1 -7.691 2.489 -0.814 0.00 0.00 -0.040 A ATOM 24 C LIG 1 -6.626 2.866 0.018 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -5.755 3.892 -0.356 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -5.933 4.554 -1.568 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -6.982 4.188 -2.408 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -7.851 3.161 -2.037 0.00 0.00 +0.004 A ENDBRANCH 14 23 BRANCH 19 29 ATOM 29 O LIG 1 -12.137 -3.755 0.952 0.00 0.00 -0.507 OA ATOM 30 H LIG 1 -12.016 -4.606 0.499 0.00 0.00 +0.292 HD ENDBRANCH 19 29 ENDBRANCH 8 13 BRANCH 7 32 ATOM 31 C LIG 1 -5.135 0.916 -3.320 0.00 0.00 +0.277 C ATOM 32 O LIG 1 -6.099 0.058 -2.718 0.00 0.00 -0.495 OA ENDBRANCH 7 32 ENDBRANCH 1 11 BRANCH 4 33 ATOM 33 C LIG 1 0.812 -1.082 1.079 0.00 0.00 +0.088 C BRANCH 33 34 ATOM 34 N LIG 1 1.863 -1.431 0.108 0.00 0.00 -0.302 NA ATOM 35 C LIG 1 2.649 -0.293 -0.385 0.00 0.00 +0.085 C ATOM 36 C LIG 1 3.581 0.312 0.666 0.00 0.00 +0.030 C ATOM 37 C LIG 1 4.513 -0.741 1.300 0.00 0.00 +0.036 C ATOM 38 C LIG 1 5.753 -0.938 0.470 0.00 0.00 +0.004 A ATOM 39 C LIG 1 5.973 -1.700 -0.681 0.00 0.00 +0.008 A ATOM 40 C LIG 1 7.229 -1.660 -1.298 0.00 0.00 +0.014 A ATOM 41 C LIG 1 8.207 -0.845 -0.741 0.00 0.00 +0.045 A ATOM 42 C LIG 1 9.584 -0.609 -1.190 0.00 0.00 +0.248 C ATOM 43 O LIG 1 10.102 -1.132 -2.158 0.00 0.00 -0.270 OA ATOM 44 N LIG 1 10.134 0.319 -0.321 0.00 0.00 -0.281 N ATOM 45 C LIG 1 9.218 0.689 0.754 0.00 0.00 +0.148 C ATOM 46 C LIG 1 7.996 -0.076 0.399 0.00 0.00 +0.024 A ATOM 47 C LIG 1 6.771 -0.143 1.002 0.00 0.00 +0.130 A ATOM 48 O LIG 1 6.414 0.542 2.129 0.00 0.00 -0.490 OA ATOM 49 C LIG 1 5.217 -0.150 2.549 0.00 0.00 +0.240 C ATOM 50 C LIG 1 3.741 -2.013 1.683 0.00 0.00 +0.030 C ATOM 51 C LIG 1 2.752 -2.485 0.612 0.00 0.00 +0.085 C BRANCH 44 52 ATOM 52 C LIG 1 11.524 0.755 -0.389 0.00 0.00 +0.163 C ATOM 53 C LIG 1 12.347 0.354 0.848 0.00 0.00 +0.240 C ATOM 54 O LIG 1 12.019 -0.520 1.647 0.00 0.00 -0.273 OA ATOM 55 N LIG 1 13.535 1.032 1.015 0.00 0.00 -0.255 N ATOM 56 H LIG 1 14.066 0.775 1.837 0.00 0.00 +0.158 HD ATOM 57 C LIG 1 13.903 2.214 0.423 0.00 0.00 +0.219 C ATOM 58 O LIG 1 14.863 2.858 0.837 0.00 0.00 -0.275 OA ATOM 59 C LIG 1 13.089 2.652 -0.773 0.00 0.00 +0.098 C ATOM 60 C LIG 1 11.628 2.263 -0.612 0.00 0.00 +0.041 C ENDBRANCH 44 52 ENDBRANCH 33 34 ENDBRANCH 4 33 TORSDOF 8