REMARK Name = BDB021049 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.949 5.718 -1.922 0.00 0.00 +0.129 C ATOM 2 N LIG 1 -2.586 4.459 -1.315 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -1.832 3.969 -1.773 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -3.574 3.634 -0.838 0.00 0.00 +0.302 C ATOM 5 N LIG 1 -3.120 2.440 -0.289 0.00 0.00 -0.278 N ATOM 6 C LIG 1 -1.778 2.333 0.287 0.00 0.00 +0.164 C ATOM 7 C LIG 1 -1.456 0.933 0.675 0.00 0.00 +0.064 A ATOM 8 N LIG 1 -2.370 -0.097 0.638 0.00 0.00 -0.328 N ATOM 9 C LIG 1 -1.742 -1.252 1.043 0.00 0.00 +0.114 A ATOM 10 N LIG 1 -0.479 -0.996 1.331 0.00 0.00 -0.232 NA ATOM 11 C LIG 1 -3.728 0.096 0.174 0.00 0.00 +0.142 C ATOM 12 C LIG 1 -0.293 0.344 1.122 0.00 0.00 +0.094 A ATOM 13 C LIG 1 -4.136 1.558 0.287 0.00 0.00 +0.131 C ATOM 14 O LIG 1 -4.763 3.935 -0.894 0.00 0.00 -0.253 OA ENDROOT BRANCH 12 15 ATOM 15 C LIG 1 0.981 1.011 1.321 0.00 0.00 +0.011 A ATOM 16 C LIG 1 2.137 0.630 0.587 0.00 0.00 +0.009 A ATOM 17 C LIG 1 3.344 1.331 0.800 0.00 0.00 -0.014 A ATOM 18 C LIG 1 4.487 0.977 0.071 0.00 0.00 +0.038 A ATOM 19 C LIG 1 4.418 -0.058 -0.856 0.00 0.00 +0.091 A ATOM 20 N LIG 1 3.279 -0.752 -1.088 0.00 0.00 -0.253 NA ATOM 21 C LIG 1 3.387 2.375 1.739 0.00 0.00 +0.008 A ATOM 22 C LIG 1 2.253 2.731 2.466 0.00 0.00 +0.001 A ATOM 23 C LIG 1 2.186 -0.401 -0.365 0.00 0.00 +0.120 A ATOM 24 C LIG 1 1.056 2.052 2.259 0.00 0.00 +0.011 A BRANCH 19 25 ATOM 25 C LIG 1 5.595 -0.453 -1.642 0.00 0.00 +0.111 A ATOM 26 N LIG 1 6.786 0.172 -1.545 0.00 0.00 -0.170 NA ATOM 27 N LIG 1 7.581 -0.484 -2.408 0.00 0.00 -0.274 N ATOM 28 C LIG 1 8.956 -0.071 -2.555 0.00 0.00 +0.172 C ATOM 29 C LIG 1 6.959 -1.500 -3.064 0.00 0.00 +0.108 A ATOM 30 C LIG 1 5.669 -1.510 -2.592 0.00 0.00 +0.051 A ENDBRANCH 19 25 ENDBRANCH 12 15 BRANCH 9 31 ATOM 31 C LIG 1 -2.350 -2.623 1.157 0.00 0.00 +0.056 C ATOM 32 C LIG 1 -2.958 -3.138 -0.150 0.00 0.00 +0.017 C ATOM 33 C LIG 1 -3.400 -4.603 -0.045 0.00 0.00 +0.076 C ATOM 34 C LIG 1 -3.815 -5.008 1.364 0.00 0.00 +0.249 C ATOM 35 F LIG 1 -4.739 -5.997 1.296 0.00 0.00 -0.206 F ATOM 36 F LIG 1 -2.742 -5.529 2.014 0.00 0.00 -0.206 F ATOM 37 C LIG 1 -4.360 -3.849 2.178 0.00 0.00 +0.076 C ATOM 38 C LIG 1 -3.323 -2.734 2.345 0.00 0.00 +0.017 C ENDBRANCH 9 31 TORSDOF 3