REMARK Name = BDB020305 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.592 1.195 -0.118 0.00 0.00 +0.233 C ATOM 2 N LIG 1 -0.397 0.828 -0.713 0.00 0.00 -0.286 N ATOM 3 C LIG 1 0.724 1.785 -0.584 0.00 0.00 +0.179 C ATOM 4 C LIG 1 2.099 1.182 -0.947 0.00 0.00 +0.143 C ATOM 5 N LIG 1 2.233 -0.202 -0.480 0.00 0.00 -0.263 N ATOM 6 C LIG 1 3.392 -0.735 0.058 0.00 0.00 +0.408 C ATOM 7 O LIG 1 3.494 -1.917 0.372 0.00 0.00 -0.226 OA ATOM 8 C LIG 1 1.126 -1.110 -0.771 0.00 0.00 +0.130 C ATOM 9 C LIG 1 -0.078 -0.412 -1.421 0.00 0.00 +0.127 C ATOM 10 O LIG 1 -1.654 2.248 0.534 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 0.497 2.995 -1.511 0.00 0.00 +0.235 C ATOM 12 N LIG 1 1.036 4.172 -1.038 0.00 0.00 -0.309 N ATOM 13 H LIG 1 1.403 4.216 -0.097 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 -0.053 2.895 -2.606 0.00 0.00 -0.274 OA BRANCH 12 15 ATOM 15 C LIG 1 0.955 5.409 -1.782 0.00 0.00 +0.146 C BRANCH 15 16 ATOM 16 C LIG 1 2.334 5.765 -2.241 0.00 0.00 +0.007 A ATOM 17 S LIG 1 2.729 5.687 -3.910 0.00 0.00 -0.100 S ATOM 18 C LIG 1 4.333 6.203 -3.621 0.00 0.00 +0.045 A ATOM 19 C LIG 1 4.571 6.431 -2.284 0.00 0.00 +0.008 A ATOM 20 C LIG 1 3.416 6.181 -1.487 0.00 0.00 +0.013 A ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 3 11 BRANCH 1 21 ATOM 21 C LIG 1 -2.864 0.313 -0.217 0.00 0.00 +0.141 C BRANCH 21 22 ATOM 22 N LIG 1 -2.741 -0.946 0.556 0.00 0.00 -0.303 NA ATOM 23 H LIG 1 -2.001 -1.525 0.173 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 -2.504 -0.752 1.996 0.00 0.00 +0.054 C ATOM 25 C LIG 1 -3.708 -0.100 2.705 0.00 0.00 +0.019 C ATOM 26 C LIG 1 -3.777 -0.404 4.206 0.00 0.00 +0.002 C ATOM 27 C LIG 1 -2.411 -0.734 4.790 0.00 0.00 +0.000 C ATOM 28 C LIG 1 -1.787 -1.954 4.112 0.00 0.00 +0.002 C ATOM 29 C LIG 1 -2.185 -2.108 2.640 0.00 0.00 +0.019 C ENDBRANCH 22 24 ENDBRANCH 21 22 BRANCH 21 30 ATOM 30 C LIG 1 -3.311 0.080 -1.673 0.00 0.00 +0.028 C BRANCH 30 31 ATOM 31 C LIG 1 -4.830 -0.070 -1.857 0.00 0.00 +0.003 C BRANCH 31 32 ATOM 32 C LIG 1 -5.417 -1.323 -1.204 0.00 0.00 +0.017 C BRANCH 32 33 ATOM 33 C LIG 1 -6.885 -1.511 -1.584 0.00 0.00 +0.105 C BRANCH 33 34 ATOM 34 N LIG 1 -7.392 -2.723 -0.928 0.00 0.00 -0.195 NA ATOM 35 H LIG 1 -7.352 -2.732 0.093 0.00 0.00 +0.148 HD BRANCH 34 37 ATOM 36 C LIG 1 -8.288 -4.440 -2.780 0.00 0.00 +0.214 C ATOM 37 S LIG 1 -8.846 -3.362 -1.478 0.00 0.00 +0.027 S ATOM 38 O LIG 1 -9.627 -2.289 -2.050 0.00 0.00 -0.158 OA ATOM 39 O LIG 1 -9.351 -4.181 -0.399 0.00 0.00 -0.158 OA ENDBRANCH 34 37 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 21 30 ENDBRANCH 1 21 BRANCH 6 40 ATOM 40 O LIG 1 4.395 0.215 0.208 0.00 0.00 -0.410 OA BRANCH 40 41 ATOM 41 C LIG 1 5.591 -0.329 0.692 0.00 0.00 +0.152 A ATOM 42 C LIG 1 6.559 -0.841 -0.185 0.00 0.00 +0.091 A ATOM 43 CL LIG 1 6.240 -0.802 -1.895 0.00 0.00 -0.079 Cl ATOM 44 C LIG 1 7.777 -1.363 0.326 0.00 0.00 +0.004 A ATOM 45 C LIG 1 7.984 -1.332 1.731 0.00 0.00 -0.016 A ATOM 46 C LIG 1 9.175 -1.839 2.275 0.00 0.00 +0.008 A ATOM 47 C LIG 1 10.168 -2.378 1.458 0.00 0.00 +0.001 A ATOM 48 C LIG 1 9.983 -2.417 0.082 0.00 0.00 +0.001 A ATOM 49 C LIG 1 7.001 -0.791 2.579 0.00 0.00 +0.012 A ATOM 50 C LIG 1 8.805 -1.916 -0.477 0.00 0.00 +0.010 A ATOM 51 C LIG 1 5.810 -0.285 2.066 0.00 0.00 +0.048 A ENDBRANCH 40 41 ENDBRANCH 6 40 TORSDOF 14