REMARK Name = BDB014022 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.238 -0.638 1.327 0.00 0.00 +0.046 A ATOM 2 C LIG 1 2.544 -1.211 0.223 0.00 0.00 -0.005 A ATOM 3 C LIG 1 1.131 -1.339 0.292 0.00 0.00 -0.009 A ATOM 4 C LIG 1 0.411 -1.851 -0.839 0.00 0.00 +0.020 A ATOM 5 C LIG 1 1.117 -2.341 -1.962 0.00 0.00 +0.125 A ATOM 6 C LIG 1 2.504 -2.260 -1.994 0.00 0.00 +0.046 A ATOM 7 C LIG 1 0.503 -0.970 1.506 0.00 0.00 +0.009 A ATOM 8 C LIG 1 1.208 -0.466 2.601 0.00 0.00 +0.001 A ATOM 9 C LIG 1 3.201 -1.697 -0.927 0.00 0.00 +0.013 A ATOM 10 C LIG 1 2.577 -0.291 2.510 0.00 0.00 +0.014 A ENDROOT BRANCH 1 13 ATOM 11 N LIG 1 5.078 0.475 0.222 0.00 0.00 -0.186 N ATOM 12 H LIG 1 4.391 0.792 -0.459 0.00 0.00 +0.176 HD ATOM 13 C LIG 1 4.689 -0.339 1.295 0.00 0.00 +0.263 C ATOM 14 O LIG 1 5.429 -0.709 2.190 0.00 0.00 -0.269 OA BRANCH 11 15 ATOM 15 S LIG 1 6.631 0.815 -0.235 0.00 0.00 +0.045 S ATOM 16 O LIG 1 7.476 -0.329 0.015 0.00 0.00 -0.155 OA ATOM 17 O LIG 1 6.494 1.337 -1.581 0.00 0.00 -0.155 OA BRANCH 15 18 ATOM 18 C LIG 1 7.121 2.187 0.806 0.00 0.00 +0.188 C BRANCH 18 20 ATOM 19 C LIG 1 7.820 3.001 3.074 0.00 0.00 +0.005 C ATOM 20 C LIG 1 7.194 1.860 2.288 0.00 0.00 +0.021 C ENDBRANCH 18 20 ENDBRANCH 15 18 ENDBRANCH 11 15 ENDBRANCH 1 13 BRANCH 5 21 ATOM 21 O LIG 1 0.364 -2.893 -2.966 0.00 0.00 -0.495 OA ATOM 22 C LIG 1 1.044 -3.401 -4.108 0.00 0.00 +0.277 C ENDBRANCH 5 21 BRANCH 4 23 ATOM 23 C LIG 1 -1.118 -1.887 -0.853 0.00 0.00 +0.153 C BRANCH 23 24 ATOM 24 N LIG 1 -1.770 -0.564 -0.782 0.00 0.00 -0.265 N ATOM 25 C LIG 1 -1.403 0.459 -1.715 0.00 0.00 +0.040 A ATOM 26 C LIG 1 -1.330 1.811 -1.313 0.00 0.00 -0.026 A ATOM 27 C LIG 1 -0.978 2.799 -2.247 0.00 0.00 +0.005 A ATOM 28 C LIG 1 -0.689 2.458 -3.566 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -0.747 1.127 -3.964 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -1.570 2.212 0.119 0.00 0.00 +0.039 C ATOM 31 C LIG 1 -3.033 2.085 0.524 0.00 0.00 +0.036 C ATOM 32 C LIG 1 -3.723 0.838 -0.026 0.00 0.00 +0.160 C ATOM 33 C LIG 1 -1.100 0.137 -3.045 0.00 0.00 +0.024 A ATOM 34 C LIG 1 -2.828 -0.413 0.120 0.00 0.00 +0.240 C ATOM 35 O LIG 1 -3.062 -1.233 1.018 0.00 0.00 -0.273 OA BRANCH 32 36 ATOM 36 N LIG 1 -4.973 0.601 0.705 0.00 0.00 -0.303 N ATOM 37 H LIG 1 -4.840 0.192 1.623 0.00 0.00 +0.149 HD ATOM 38 C LIG 1 -6.115 0.203 0.043 0.00 0.00 +0.230 C ATOM 39 O LIG 1 -6.187 0.156 -1.185 0.00 0.00 -0.274 OA BRANCH 38 40 ATOM 40 C LIG 1 -7.303 -0.247 0.930 0.00 0.00 +0.137 C ATOM 41 C LIG 1 -7.298 0.278 2.364 0.00 0.00 +0.034 C BRANCH 40 42 ATOM 42 N LIG 1 -7.500 -1.711 0.847 0.00 0.00 -0.309 NA ATOM 43 H LIG 1 -7.635 -1.941 -0.141 0.00 0.00 +0.122 HD ATOM 44 C LIG 1 -6.384 -2.502 1.348 0.00 0.00 +0.101 C ENDBRANCH 40 42 ENDBRANCH 38 40 ENDBRANCH 32 36 ENDBRANCH 23 24 ENDBRANCH 4 23 TORSDOF 10