REMARK Name = BDB047035 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.243 -0.782 0.081 0.00 0.00 +0.001 A ATOM 2 C LIG 1 0.715 -1.959 -0.485 0.00 0.00 +0.020 A ATOM 3 C LIG 1 -0.658 -2.068 -0.802 0.00 0.00 +0.000 A ATOM 4 C LIG 1 -1.443 -3.107 -1.365 0.00 0.00 +0.027 A ATOM 5 C LIG 1 -2.737 -2.655 -1.442 0.00 0.00 +0.087 A ATOM 6 N LIG 1 -2.780 -1.373 -0.940 0.00 0.00 -0.343 N ATOM 7 C LIG 1 -1.511 -0.990 -0.540 0.00 0.00 +0.049 A ATOM 8 C LIG 1 -1.018 0.191 0.033 0.00 0.00 +0.027 A ATOM 9 C LIG 1 0.349 0.270 0.334 0.00 0.00 +0.012 A ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -4.023 -0.598 -0.870 0.00 0.00 +0.091 C ATOM 11 C LIG 1 -4.434 -0.262 0.567 0.00 0.00 +0.046 C ATOM 12 C LIG 1 -5.771 0.502 0.625 0.00 0.00 +0.016 C ATOM 13 C LIG 1 -5.923 1.098 2.044 0.00 0.00 +0.027 C ATOM 14 C LIG 1 -6.969 -0.442 0.417 0.00 0.00 +0.027 C ATOM 15 N LIG 1 -5.803 1.640 -0.312 0.00 0.00 -0.306 NA ATOM 16 H LIG 1 -5.284 2.416 0.104 0.00 0.00 +0.123 HD ATOM 17 C LIG 1 -5.319 1.439 -1.690 0.00 0.00 +0.016 C ATOM 18 C LIG 1 -5.079 2.849 -2.280 0.00 0.00 +0.027 C ATOM 19 C LIG 1 -6.384 0.769 -2.577 0.00 0.00 +0.027 C ATOM 20 C LIG 1 -3.985 0.668 -1.731 0.00 0.00 +0.046 C ENDBRANCH 6 10 BRANCH 1 23 ATOM 21 C LIG 1 4.269 0.304 1.729 0.00 0.00 +0.272 A ATOM 22 N LIG 1 2.967 0.184 1.431 0.00 0.00 -0.212 NA ATOM 23 C LIG 1 2.678 -0.647 0.413 0.00 0.00 +0.078 A ATOM 24 C LIG 1 3.682 -1.309 -0.280 0.00 0.00 +0.072 A ATOM 25 C LIG 1 4.994 -1.111 0.119 0.00 0.00 +0.125 A ATOM 26 N LIG 1 5.315 -0.288 1.125 0.00 0.00 -0.197 NA BRANCH 21 27 ATOM 27 S LIG 1 4.672 1.440 3.046 0.00 0.00 +0.032 S ATOM 28 O LIG 1 3.710 2.531 3.043 0.00 0.00 -0.166 OA ATOM 29 O LIG 1 4.879 0.655 4.254 0.00 0.00 -0.166 OA BRANCH 27 30 ATOM 30 C LIG 1 6.254 2.123 2.588 0.00 0.00 +0.175 C BRANCH 30 32 ATOM 31 C LIG 1 5.750 4.319 1.392 0.00 0.00 +0.005 C ATOM 32 C LIG 1 6.280 2.897 1.274 0.00 0.00 +0.020 C ENDBRANCH 30 32 ENDBRANCH 27 30 ENDBRANCH 21 27 BRANCH 25 33 ATOM 33 N LIG 1 6.074 -1.725 -0.529 0.00 0.00 -0.326 N ATOM 34 H LIG 1 6.920 -1.535 0.002 0.00 0.00 +0.148 HD BRANCH 33 35 ATOM 35 C LIG 1 5.942 -3.010 -1.206 0.00 0.00 +0.072 C ATOM 36 C LIG 1 5.804 -4.291 -0.434 0.00 0.00 +0.024 C ATOM 37 C LIG 1 7.072 -4.000 -1.182 0.00 0.00 +0.024 C ENDBRANCH 33 35 ENDBRANCH 25 33 ENDBRANCH 1 23 TORSDOF 7