REMARK Name = BDB042983 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.264 -1.973 0.923 0.00 0.00 +0.280 A ATOM 2 C LIG 1 -3.067 -2.700 0.872 0.00 0.00 +0.187 A ATOM 3 N LIG 1 -2.955 -3.839 1.587 0.00 0.00 -0.214 NA ATOM 4 C LIG 1 -4.052 -4.220 2.266 0.00 0.00 +0.247 A ATOM 5 N LIG 1 -5.233 -3.568 2.299 0.00 0.00 -0.134 NA ATOM 6 N LIG 1 -5.346 -2.415 1.610 0.00 0.00 -0.106 NA ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -1.978 -2.270 0.123 0.00 0.00 -0.310 N ATOM 8 C LIG 1 -0.657 -2.841 0.390 0.00 0.00 +0.116 C ATOM 9 C LIG 1 0.134 -2.416 -0.844 0.00 0.00 +0.013 C ATOM 10 C LIG 1 1.560 -2.999 -1.020 0.00 0.00 +0.094 C ATOM 11 N LIG 1 2.076 -1.778 -0.398 0.00 0.00 -0.298 NA ATOM 12 C LIG 1 0.848 -1.038 -0.712 0.00 0.00 +0.094 C ATOM 13 C LIG 1 -0.871 -2.543 -1.978 0.00 0.00 +0.030 C ATOM 14 C LIG 1 -2.191 -2.124 -1.324 0.00 0.00 +0.107 C BRANCH 11 15 ATOM 15 C LIG 1 3.342 -1.248 -0.937 0.00 0.00 +0.062 C BRANCH 15 16 ATOM 16 C LIG 1 3.356 -0.475 -2.311 0.00 0.00 +0.000 C ATOM 17 C LIG 1 2.841 -1.293 -3.501 0.00 0.00 +0.009 C ATOM 18 C LIG 1 4.769 0.015 -2.685 0.00 0.00 +0.009 C ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 C LIG 1 3.916 -0.351 0.201 0.00 0.00 +0.051 C BRANCH 19 20 ATOM 20 C LIG 1 4.168 -1.092 1.527 0.00 0.00 +0.130 C BRANCH 20 21 ATOM 21 O LIG 1 5.249 -2.017 1.363 0.00 0.00 -0.390 OA ATOM 22 H LIG 1 5.328 -2.510 2.197 0.00 0.00 +0.210 HD ENDBRANCH 20 21 BRANCH 20 23 ATOM 23 C LIG 1 4.433 -0.118 2.709 0.00 0.00 +0.115 C BRANCH 23 24 ATOM 24 N LIG 1 5.415 0.966 2.486 0.00 0.00 -0.300 NA ATOM 25 C LIG 1 6.764 0.450 2.273 0.00 0.00 +0.105 C BRANCH 24 26 ATOM 26 C LIG 1 5.330 2.003 3.534 0.00 0.00 +0.050 C ATOM 27 C LIG 1 5.911 1.607 4.894 0.00 0.00 +0.024 C ATOM 28 C LIG 1 5.959 3.317 3.055 0.00 0.00 +0.024 C ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 11 15 ENDBRANCH 2 7 BRANCH 1 29 ATOM 29 O LIG 1 -4.393 -0.743 0.312 0.00 0.00 -0.434 OA BRANCH 29 31 ATOM 30 C LIG 1 -3.511 1.475 0.266 0.00 0.00 +0.082 A ATOM 31 C LIG 1 -3.898 0.346 1.007 0.00 0.00 +0.143 A ATOM 32 C LIG 1 -3.797 0.392 2.405 0.00 0.00 +0.050 A ATOM 33 C LIG 1 -3.270 1.521 3.036 0.00 0.00 +0.042 A ATOM 34 C LIG 1 -2.850 2.606 2.277 0.00 0.00 +0.124 A ATOM 35 F LIG 1 -2.340 3.680 2.889 0.00 0.00 -0.205 F ATOM 36 C LIG 1 -2.962 2.595 0.896 0.00 0.00 +0.055 A BRANCH 30 38 ATOM 37 N LIG 1 -4.815 1.673 -1.839 0.00 0.00 -0.295 N ATOM 38 C LIG 1 -3.579 1.498 -1.206 0.00 0.00 +0.250 C ATOM 39 O LIG 1 -2.509 1.390 -1.802 0.00 0.00 -0.270 OA BRANCH 37 40 ATOM 40 C LIG 1 -4.844 1.570 -3.314 0.00 0.00 +0.070 C ATOM 41 C LIG 1 -5.610 2.706 -3.995 0.00 0.00 +0.028 C ATOM 42 C LIG 1 -5.375 0.203 -3.751 0.00 0.00 +0.028 C ENDBRANCH 37 40 BRANCH 37 44 ATOM 43 C LIG 1 -6.295 3.331 -0.710 0.00 0.00 +0.024 C ATOM 44 C LIG 1 -6.079 1.880 -1.114 0.00 0.00 +0.105 C ENDBRANCH 37 44 ENDBRANCH 30 38 ENDBRANCH 29 31 ENDBRANCH 1 29 TORSDOF 14