REMARK Name = BDB060175 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.207 -1.676 -2.062 0.00 0.00 -0.314 N ATOM 2 C LIG 1 -1.076 -0.285 -1.853 0.00 0.00 +0.036 A ATOM 3 C LIG 1 -2.022 0.692 -2.125 0.00 0.00 +0.023 A ATOM 4 C LIG 1 -1.712 2.026 -1.864 0.00 0.00 +0.004 A ATOM 5 C LIG 1 -0.463 2.375 -1.334 0.00 0.00 +0.025 A ATOM 6 C LIG 1 0.500 1.398 -1.053 0.00 0.00 +0.057 A ATOM 7 C LIG 1 0.184 0.077 -1.355 0.00 0.00 -0.002 A ATOM 8 C LIG 1 1.036 -1.144 -1.272 0.00 0.00 +0.058 C ATOM 9 C LIG 1 -0.019 -2.252 -1.389 0.00 0.00 +0.111 C ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 -2.534 -2.289 -1.783 0.00 0.00 +0.192 C BRANCH 10 13 ATOM 11 C LIG 1 -2.544 -6.153 -1.651 0.00 0.00 +0.120 A ATOM 12 C LIG 1 -2.560 -4.813 -1.242 0.00 0.00 +0.051 A ATOM 13 C LIG 1 -2.527 -3.765 -2.176 0.00 0.00 -0.015 A ATOM 14 C LIG 1 -2.458 -4.098 -3.541 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -2.442 -5.430 -3.953 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -2.487 -6.457 -3.010 0.00 0.00 +0.045 A BRANCH 11 18 ATOM 17 C LIG 1 -2.616 -8.435 -0.983 0.00 0.00 +0.277 C ATOM 18 O LIG 1 -2.584 -7.059 -0.626 0.00 0.00 -0.495 OA ENDBRANCH 11 18 ENDBRANCH 10 13 BRANCH 10 19 ATOM 19 C LIG 1 -3.043 -1.996 -0.338 0.00 0.00 +0.257 C ATOM 20 N LIG 1 -4.328 -1.421 -0.274 0.00 0.00 -0.184 N ATOM 21 H LIG 1 -4.900 -1.298 -1.101 0.00 0.00 +0.177 HD ATOM 22 O LIG 1 -2.378 -2.225 0.663 0.00 0.00 -0.272 OA BRANCH 20 23 ATOM 23 S LIG 1 -5.051 -0.802 1.090 0.00 0.00 +0.078 S ATOM 24 O LIG 1 -6.377 -0.431 0.626 0.00 0.00 -0.150 OA ATOM 25 O LIG 1 -4.915 -1.721 2.195 0.00 0.00 -0.150 OA BRANCH 23 26 ATOM 26 C LIG 1 -4.161 0.713 1.360 0.00 0.00 +0.150 A ATOM 27 C LIG 1 -3.027 0.787 2.171 0.00 0.00 +0.147 A ATOM 28 C LIG 1 -2.386 2.025 2.328 0.00 0.00 +0.051 A ATOM 29 C LIG 1 -2.860 3.180 1.690 0.00 0.00 -0.047 A ATOM 30 C LIG 1 -2.130 4.482 1.841 0.00 0.00 +0.044 C ATOM 31 C LIG 1 -3.992 3.091 0.880 0.00 0.00 +0.005 A ATOM 32 C LIG 1 -4.645 1.869 0.722 0.00 0.00 +0.033 A BRANCH 27 33 ATOM 33 O LIG 1 -2.608 -0.326 2.839 0.00 0.00 -0.493 OA ATOM 34 C LIG 1 -1.194 -0.487 2.931 0.00 0.00 +0.277 C ENDBRANCH 27 33 ENDBRANCH 23 26 ENDBRANCH 20 23 ENDBRANCH 10 19 ENDBRANCH 1 10 BRANCH 6 35 ATOM 35 N LIG 1 1.830 1.747 -0.582 0.00 0.00 -0.192 N BRANCH 35 36 ATOM 36 S LIG 1 1.821 2.657 0.885 0.00 0.00 +0.076 S ATOM 37 O LIG 1 1.500 4.024 0.526 0.00 0.00 -0.150 OA ATOM 38 O LIG 1 1.009 1.972 1.870 0.00 0.00 -0.150 OA BRANCH 36 39 ATOM 39 C LIG 1 3.540 2.568 1.450 0.00 0.00 +0.115 A ATOM 40 C LIG 1 4.030 1.338 1.960 0.00 0.00 -0.023 A ATOM 41 C LIG 1 3.197 0.092 2.102 0.00 0.00 +0.046 C ATOM 42 C LIG 1 5.358 1.266 2.420 0.00 0.00 +0.008 A ATOM 43 C LIG 1 6.207 2.370 2.371 0.00 0.00 -0.050 A ATOM 44 C LIG 1 7.609 2.277 2.898 0.00 0.00 +0.044 C ATOM 45 C LIG 1 5.709 3.582 1.891 0.00 0.00 +0.008 A ATOM 46 C LIG 1 4.384 3.708 1.427 0.00 0.00 -0.023 A ATOM 47 C LIG 1 3.970 5.076 0.952 0.00 0.00 +0.046 C ENDBRANCH 36 39 ENDBRANCH 35 36 BRANCH 35 48 ATOM 48 C LIG 1 2.696 2.343 -1.644 0.00 0.00 +0.251 C BRANCH 48 49 ATOM 49 C LIG 1 3.220 1.285 -2.583 0.00 0.00 +0.324 C ATOM 50 O LIG 1 3.873 0.298 -2.282 0.00 0.00 -0.249 OA BRANCH 49 51 ATOM 51 O LIG 1 2.909 1.522 -3.875 0.00 0.00 -0.479 OA ATOM 52 H LIG 1 3.268 0.745 -4.354 0.00 0.00 +0.295 HD ENDBRANCH 49 51 ENDBRANCH 48 49 ENDBRANCH 35 48 ENDBRANCH 6 35 TORSDOF 13