REMARK Name = BDB031924 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.153 -1.753 1.313 0.00 0.00 -0.041 A ATOM 2 C LIG 1 3.461 -2.122 0.144 0.00 0.00 +0.031 A ATOM 3 C LIG 1 2.092 -1.840 0.058 0.00 0.00 +0.068 A ATOM 4 C LIG 1 1.371 -1.244 1.082 0.00 0.00 +0.041 A ATOM 5 C LIG 1 0.031 -1.142 0.588 0.00 0.00 +0.154 A ATOM 6 N LIG 1 -0.049 -1.604 -0.664 0.00 0.00 -0.157 NA ATOM 7 C LIG 1 2.047 -0.910 2.270 0.00 0.00 +0.014 A ATOM 8 N LIG 1 1.183 -2.047 -0.940 0.00 0.00 -0.275 N ATOM 9 H LIG 1 1.344 -2.472 -1.845 0.00 0.00 +0.189 HD ATOM 10 C LIG 1 3.424 -1.172 2.365 0.00 0.00 +0.005 A ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 5.285 1.329 -1.952 0.00 0.00 +0.120 A ATOM 12 C LIG 1 5.350 0.621 -0.746 0.00 0.00 +0.052 A ATOM 13 C LIG 1 6.312 -0.370 -0.596 0.00 0.00 -0.007 A ATOM 14 C LIG 1 6.646 -1.321 0.520 0.00 0.00 +0.081 C ATOM 15 C LIG 1 5.641 -1.998 1.433 0.00 0.00 +0.040 C ATOM 16 C LIG 1 7.830 -2.100 -0.004 0.00 0.00 +0.228 C ATOM 17 N LIG 1 8.094 -1.631 -1.278 0.00 0.00 -0.284 N ATOM 18 H LIG 1 8.846 -1.990 -1.846 0.00 0.00 +0.155 HD ATOM 19 O LIG 1 8.422 -2.977 0.603 0.00 0.00 -0.274 OA ATOM 20 C LIG 1 6.560 -0.913 1.962 0.00 0.00 +0.031 C ATOM 21 C LIG 1 7.213 -0.612 -1.645 0.00 0.00 +0.038 A ATOM 22 C LIG 1 7.194 0.082 -2.835 0.00 0.00 +0.027 A ATOM 23 C LIG 1 6.211 1.063 -2.980 0.00 0.00 +0.047 A BRANCH 11 25 ATOM 24 C LIG 1 3.273 2.443 -1.357 0.00 0.00 +0.277 C ATOM 25 O LIG 1 4.374 2.307 -2.249 0.00 0.00 -0.495 OA ENDBRANCH 11 25 ENDBRANCH 1 15 BRANCH 5 26 ATOM 26 N LIG 1 -0.959 -0.592 1.327 0.00 0.00 -0.280 N ATOM 27 H LIG 1 -0.755 -0.288 2.271 0.00 0.00 +0.155 HD BRANCH 26 28 ATOM 28 C LIG 1 -2.362 -0.665 1.158 0.00 0.00 +0.166 A ATOM 29 C LIG 1 -3.160 0.189 1.954 0.00 0.00 +0.162 A ATOM 30 C LIG 1 -4.542 0.193 1.762 0.00 0.00 +0.077 A ATOM 31 C LIG 1 -5.087 -0.643 0.788 0.00 0.00 +0.110 A ATOM 32 C LIG 1 -4.256 -1.492 0.089 0.00 0.00 +0.140 A ATOM 33 N LIG 1 -2.915 -1.496 0.243 0.00 0.00 -0.235 NA BRANCH 31 34 ATOM 34 S LIG 1 -6.824 -0.687 0.500 0.00 0.00 +0.001 S ATOM 35 O LIG 1 -7.146 -2.022 0.033 0.00 0.00 -0.169 OA ATOM 36 O LIG 1 -7.455 -0.167 1.700 0.00 0.00 -0.169 OA BRANCH 34 37 ATOM 37 C LIG 1 -7.147 0.467 -0.823 0.00 0.00 +0.140 C ATOM 38 C LIG 1 -6.672 -0.036 -2.190 0.00 0.00 +0.054 C ATOM 39 C LIG 1 -6.421 1.116 -3.156 0.00 0.00 +0.161 C ATOM 40 O LIG 1 -7.324 2.180 -2.880 0.00 0.00 -0.380 OA ATOM 41 C LIG 1 -7.051 2.833 -1.640 0.00 0.00 +0.161 C ATOM 42 C LIG 1 -6.612 1.867 -0.543 0.00 0.00 +0.054 C ENDBRANCH 34 37 ENDBRANCH 31 34 BRANCH 29 43 ATOM 43 O LIG 1 -2.491 0.957 2.878 0.00 0.00 -0.492 OA ATOM 44 C LIG 1 -3.277 1.789 3.724 0.00 0.00 +0.277 C ENDBRANCH 29 43 ENDBRANCH 26 28 ENDBRANCH 5 26 TORSDOF 7