REMARK Name = BDB063656 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.186 -1.739 2.629 0.00 0.00 +0.216 C ATOM 2 N LIG 1 -0.700 -1.302 1.673 0.00 0.00 -0.313 N ATOM 3 H LIG 1 -0.366 -0.767 0.882 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.150 -2.467 3.559 0.00 0.00 -0.276 OA ENDROOT BRANCH 1 8 ATOM 5 C LIG 1 3.772 0.258 1.107 0.00 0.00 +0.073 C ATOM 6 C LIG 1 3.180 0.729 2.439 0.00 0.00 +0.023 C ATOM 7 C LIG 1 1.735 0.258 2.604 0.00 0.00 +0.014 C ATOM 8 C LIG 1 1.626 -1.264 2.462 0.00 0.00 +0.075 C ATOM 9 C LIG 1 2.228 -1.748 1.137 0.00 0.00 +0.014 C ATOM 10 C LIG 1 3.667 -1.266 0.966 0.00 0.00 +0.023 C BRANCH 5 12 ATOM 11 C LIG 1 5.720 0.936 -0.256 0.00 0.00 +0.248 C ATOM 12 N LIG 1 5.159 0.686 0.986 0.00 0.00 -0.308 N ATOM 13 H LIG 1 5.776 0.453 1.754 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 5.071 0.918 -1.299 0.00 0.00 -0.270 OA BRANCH 11 16 ATOM 15 C LIG 1 7.973 0.866 -1.415 0.00 0.00 +0.045 A ATOM 16 C LIG 1 7.184 1.198 -0.292 0.00 0.00 +0.076 A ATOM 17 C LIG 1 7.793 1.829 0.783 0.00 0.00 +0.128 A ATOM 18 N LIG 1 9.115 2.087 0.861 0.00 0.00 -0.237 NA ATOM 19 C LIG 1 9.895 1.718 -0.178 0.00 0.00 +0.141 A ATOM 20 C LIG 1 9.351 1.108 -1.315 0.00 0.00 +0.070 A BRANCH 19 21 ATOM 21 N LIG 1 11.310 1.964 -0.093 0.00 0.00 -0.285 N ATOM 22 C LIG 1 12.005 2.435 1.025 0.00 0.00 +0.146 A ATOM 23 C LIG 1 13.358 2.531 0.690 0.00 0.00 +0.020 A ATOM 24 C LIG 1 14.258 2.981 1.675 0.00 0.00 +0.032 A ATOM 25 C LIG 1 13.744 3.301 2.933 0.00 0.00 +0.071 A ATOM 26 C LIG 1 12.382 3.164 3.148 0.00 0.00 +0.132 A ATOM 27 C LIG 1 13.493 2.123 -0.655 0.00 0.00 +0.029 A ATOM 28 N LIG 1 11.482 2.736 2.238 0.00 0.00 -0.236 NA ATOM 29 C LIG 1 12.239 1.784 -1.111 0.00 0.00 +0.095 A BRANCH 25 30 ATOM 30 C LIG 1 14.597 3.761 3.981 0.00 0.00 +0.101 C ATOM 31 N LIG 1 15.288 4.135 4.835 0.00 0.00 -0.191 NA ENDBRANCH 25 30 ENDBRANCH 19 21 BRANCH 15 32 ATOM 32 N LIG 1 7.406 0.200 -2.510 0.00 0.00 -0.341 N ATOM 33 H LIG 1 6.380 0.309 -2.479 0.00 0.00 +0.146 HD BRANCH 32 35 ATOM 34 C LIG 1 8.948 -0.782 -4.192 0.00 0.00 +0.027 C ATOM 35 C LIG 1 7.867 0.255 -3.903 0.00 0.00 +0.064 C ATOM 36 C LIG 1 8.234 1.659 -4.370 0.00 0.00 +0.027 C ENDBRANCH 32 35 ENDBRANCH 15 32 ENDBRANCH 11 16 ENDBRANCH 5 12 ENDBRANCH 1 8 BRANCH 2 37 ATOM 37 C LIG 1 -2.082 -1.741 1.660 0.00 0.00 +0.132 C BRANCH 37 38 ATOM 38 C LIG 1 -2.240 -3.213 1.262 0.00 0.00 +0.178 C BRANCH 38 39 ATOM 39 O LIG 1 -3.569 -3.522 0.841 0.00 0.00 -0.377 OA BRANCH 39 40 ATOM 40 C LIG 1 -4.508 -3.580 1.916 0.00 0.00 +0.178 C BRANCH 40 41 ATOM 41 C LIG 1 -5.858 -4.093 1.399 0.00 0.00 +0.132 C BRANCH 41 42 ATOM 42 N LIG 1 -6.397 -3.242 0.352 0.00 0.00 -0.310 N ATOM 43 H LIG 1 -6.661 -2.289 0.578 0.00 0.00 +0.149 HD ATOM 44 C LIG 1 -6.297 -3.574 -0.984 0.00 0.00 +0.251 C ATOM 45 O LIG 1 -5.947 -4.675 -1.401 0.00 0.00 -0.272 OA BRANCH 44 46 ATOM 46 C LIG 1 -6.641 -2.427 -1.933 0.00 0.00 +0.324 C BRANCH 46 47 ATOM 47 O LIG 1 -7.653 -1.556 -1.448 0.00 0.00 -0.482 OA BRANCH 47 48 ATOM 48 C LIG 1 -8.955 -1.911 -1.627 0.00 0.00 +0.134 A ATOM 49 C LIG 1 -9.919 -0.965 -1.320 0.00 0.00 +0.091 A ATOM 50 C LIG 1 -9.803 0.407 -0.810 0.00 0.00 +0.258 C ATOM 51 N LIG 1 -11.077 0.909 -0.730 0.00 0.00 -0.222 N ATOM 52 C LIG 1 -12.005 -0.025 -1.086 0.00 0.00 +0.255 C ATOM 53 O LIG 1 -13.217 0.058 -1.073 0.00 0.00 -0.270 OA ATOM 54 O LIG 1 -8.762 0.968 -0.524 0.00 0.00 -0.269 OA ATOM 55 C LIG 1 -11.270 -1.222 -1.481 0.00 0.00 +0.053 A ATOM 56 C LIG 1 -11.745 -2.436 -1.936 0.00 0.00 +0.014 A ATOM 57 C LIG 1 -10.796 -3.412 -2.237 0.00 0.00 +0.004 A ATOM 58 C LIG 1 -9.415 -3.155 -2.083 0.00 0.00 +0.046 A BRANCH 51 59 ATOM 59 C LIG 1 -11.379 2.229 -0.190 0.00 0.00 +0.171 C ATOM 60 C LIG 1 -12.029 2.065 1.186 0.00 0.00 +0.240 C ATOM 61 O LIG 1 -11.636 1.254 2.023 0.00 0.00 -0.273 OA ATOM 62 N LIG 1 -13.090 2.889 1.458 0.00 0.00 -0.255 N ATOM 63 H LIG 1 -13.472 2.793 2.391 0.00 0.00 +0.158 HD ATOM 64 C LIG 1 -14.023 3.284 0.537 0.00 0.00 +0.219 C ATOM 65 O LIG 1 -15.135 3.661 0.895 0.00 0.00 -0.275 OA ATOM 66 C LIG 1 -13.651 3.149 -0.918 0.00 0.00 +0.098 C ATOM 67 C LIG 1 -12.148 3.153 -1.135 0.00 0.00 +0.041 C ENDBRANCH 51 59 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 44 46 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 2 37 TORSDOF 17