REMARK Name = BDB042396 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.789 0.850 0.011 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -2.220 -0.399 0.359 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -0.829 -0.559 0.338 0.00 0.00 +0.033 A ATOM 4 C LIG 1 0.023 0.483 -0.067 0.00 0.00 -0.016 A ATOM 5 C LIG 1 -0.561 1.705 -0.437 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -1.947 1.889 -0.398 0.00 0.00 +0.025 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -6.759 4.196 -0.710 0.00 0.00 +0.105 C ATOM 8 N LIG 1 -6.516 2.758 -0.644 0.00 0.00 -0.302 NA ATOM 9 C LIG 1 -6.178 2.316 0.728 0.00 0.00 +0.103 C ATOM 10 C LIG 1 -4.677 2.034 0.964 0.00 0.00 +0.120 C ATOM 11 N LIG 1 -4.200 0.972 0.050 0.00 0.00 -0.326 N ATOM 12 C LIG 1 -4.817 0.997 -1.302 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -5.474 2.360 -1.617 0.00 0.00 +0.103 C ENDBRANCH 1 11 BRANCH 4 14 ATOM 14 C LIG 1 1.484 0.296 -0.105 0.00 0.00 -0.018 A ATOM 15 C LIG 1 2.352 1.217 0.500 0.00 0.00 +0.010 A ATOM 16 C LIG 1 3.743 1.043 0.462 0.00 0.00 +0.024 A ATOM 17 C LIG 1 4.300 -0.057 -0.186 0.00 0.00 +0.034 A ATOM 18 C LIG 1 3.445 -0.986 -0.788 0.00 0.00 +0.024 A ATOM 19 C LIG 1 2.056 -0.810 -0.749 0.00 0.00 +0.010 A BRANCH 17 20 ATOM 20 N LIG 1 5.686 -0.309 -0.265 0.00 0.00 -0.282 N ATOM 21 H LIG 1 5.949 -1.148 -0.765 0.00 0.00 +0.155 HD ATOM 22 C LIG 1 6.713 0.505 0.178 0.00 0.00 +0.248 C ATOM 23 O LIG 1 6.610 1.628 0.654 0.00 0.00 -0.270 OA BRANCH 22 24 ATOM 24 C LIG 1 8.079 -0.064 0.000 0.00 0.00 +0.037 A ATOM 25 C LIG 1 8.338 -1.429 0.183 0.00 0.00 +0.013 A ATOM 26 C LIG 1 9.633 -1.922 0.007 0.00 0.00 +0.001 A ATOM 27 C LIG 1 10.670 -1.056 -0.342 0.00 0.00 +0.000 A ATOM 28 C LIG 1 10.419 0.306 -0.507 0.00 0.00 +0.001 A ATOM 29 C LIG 1 9.127 0.804 -0.331 0.00 0.00 +0.013 A ENDBRANCH 22 24 ENDBRANCH 17 20 ENDBRANCH 4 14 BRANCH 2 30 ATOM 30 N LIG 1 -3.101 -1.418 0.808 0.00 0.00 -0.296 N ATOM 31 H LIG 1 -4.054 -1.089 0.622 0.00 0.00 +0.154 HD BRANCH 30 32 ATOM 32 C LIG 1 -3.026 -2.813 0.553 0.00 0.00 +0.148 A ATOM 33 C LIG 1 -4.014 -3.615 1.136 0.00 0.00 +0.102 A ATOM 34 C LIG 1 -3.940 -4.950 0.761 0.00 0.00 +0.155 A ATOM 35 CL LIG 1 -5.118 -6.092 1.296 0.00 0.00 -0.060 Cl ATOM 36 N LIG 1 -2.976 -5.503 0.005 0.00 0.00 -0.222 NA ATOM 37 C LIG 1 -2.054 -4.644 -0.429 0.00 0.00 +0.225 A ATOM 38 N LIG 1 -2.027 -3.326 -0.195 0.00 0.00 -0.219 NA BRANCH 33 39 ATOM 39 N LIG 1 -5.103 -3.051 1.847 0.00 0.00 -0.353 N ATOM 40 H LIG 1 -5.568 -3.731 2.446 0.00 0.00 +0.143 HD ATOM 41 H LIG 1 -4.815 -2.217 2.358 0.00 0.00 +0.143 HD ENDBRANCH 33 39 ENDBRANCH 30 32 ENDBRANCH 2 30 TORSDOF 7