REMARK Name = BDB060643 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.817 1.357 -2.054 0.00 0.00 +0.282 C ATOM 2 N LIG 1 2.555 1.113 -1.505 0.00 0.00 -0.292 N ATOM 3 C LIG 1 2.188 -0.099 -0.759 0.00 0.00 +0.127 C ATOM 4 C LIG 1 0.690 -0.445 -0.843 0.00 0.00 +0.127 C ATOM 5 N LIG 1 -0.126 0.704 -0.463 0.00 0.00 -0.297 N ATOM 6 C LIG 1 0.324 2.047 -0.836 0.00 0.00 +0.127 C ATOM 7 C LIG 1 1.452 2.000 -1.882 0.00 0.00 +0.127 C ATOM 8 O LIG 1 3.959 2.228 -2.915 0.00 0.00 -0.267 OA ENDROOT BRANCH 1 13 ATOM 9 C LIG 1 6.569 -1.448 0.865 0.00 0.00 +0.079 A ATOM 10 C LIG 1 6.155 -0.683 -0.230 0.00 0.00 +0.148 A ATOM 11 C LIG 1 6.942 -0.471 -1.359 0.00 0.00 +0.022 A ATOM 12 C LIG 1 6.174 0.351 -2.222 0.00 0.00 +0.063 A ATOM 13 C LIG 1 4.955 0.569 -1.605 0.00 0.00 +0.191 A ATOM 14 C LIG 1 8.222 -1.051 -1.417 0.00 0.00 +0.012 A ATOM 15 C LIG 1 8.660 -1.833 -0.342 0.00 0.00 +0.002 A ATOM 16 O LIG 1 4.957 -0.042 -0.380 0.00 0.00 -0.449 OA ATOM 17 C LIG 1 7.847 -2.029 0.777 0.00 0.00 +0.017 A BRANCH 9 21 ATOM 18 N LIG 1 4.618 -0.923 2.230 0.00 0.00 -0.325 N ATOM 19 H LIG 1 4.118 -1.006 3.105 0.00 0.00 +0.145 HD ATOM 20 H LIG 1 4.396 -0.152 1.612 0.00 0.00 +0.145 HD ATOM 21 C LIG 1 5.749 -1.671 2.075 0.00 0.00 +0.245 C ATOM 22 O LIG 1 6.082 -2.484 2.929 0.00 0.00 -0.270 OA ENDBRANCH 9 21 ENDBRANCH 1 13 BRANCH 5 23 ATOM 23 C LIG 1 -1.445 0.509 -0.112 0.00 0.00 +0.223 A ATOM 24 N LIG 1 -1.913 -0.734 -0.054 0.00 0.00 -0.181 NA ATOM 25 C LIG 1 -3.184 -0.906 0.297 0.00 0.00 +0.223 A ATOM 26 N LIG 1 -3.987 0.106 0.595 0.00 0.00 -0.194 NA ATOM 27 C LIG 1 -3.447 1.320 0.523 0.00 0.00 +0.168 A ATOM 28 N LIG 1 -2.189 1.569 0.170 0.00 0.00 -0.194 NA BRANCH 25 29 ATOM 29 N LIG 1 -3.678 -2.191 0.382 0.00 0.00 -0.295 N ATOM 30 C LIG 1 -5.126 -2.416 0.375 0.00 0.00 +0.136 C ATOM 31 C LIG 1 -5.490 -3.463 -0.691 0.00 0.00 +0.179 C ATOM 32 O LIG 1 -4.832 -4.728 -0.519 0.00 0.00 -0.377 OA ATOM 33 C LIG 1 -3.551 -4.625 0.122 0.00 0.00 +0.179 C ATOM 34 C LIG 1 -2.843 -3.284 -0.123 0.00 0.00 +0.136 C ENDBRANCH 25 29 BRANCH 27 35 ATOM 35 C LIG 1 -4.305 2.468 0.849 0.00 0.00 +0.038 A ATOM 36 C LIG 1 -3.839 3.781 0.782 0.00 0.00 +0.124 A ATOM 37 N LIG 1 -4.572 4.892 1.063 0.00 0.00 -0.240 NA ATOM 38 C LIG 1 -5.845 4.708 1.437 0.00 0.00 +0.116 A ATOM 39 C LIG 1 -6.415 3.451 1.550 0.00 0.00 +0.044 A ATOM 40 C LIG 1 -5.640 2.328 1.251 0.00 0.00 +0.016 A BRANCH 38 41 ATOM 41 N LIG 1 -6.576 5.851 1.745 0.00 0.00 -0.343 N ATOM 42 H LIG 1 -7.440 5.896 1.218 0.00 0.00 +0.144 HD ATOM 43 H LIG 1 -5.973 6.646 1.552 0.00 0.00 +0.144 HD ENDBRANCH 38 41 ENDBRANCH 27 35 ENDBRANCH 5 23 TORSDOF 6