REMARK Name = BDB034071 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.017 -2.040 -0.850 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.440 -3.396 -1.460 0.00 0.00 +0.023 C ATOM 3 C LIG 1 -1.323 -4.237 -0.519 0.00 0.00 +0.034 C ATOM 4 C LIG 1 -1.662 -5.581 -1.151 0.00 0.00 +0.160 C ATOM 5 O LIG 1 -0.473 -6.284 -1.504 0.00 0.00 -0.380 OA ATOM 6 C LIG 1 0.306 -5.578 -2.470 0.00 0.00 +0.160 C ATOM 7 C LIG 1 0.764 -4.238 -1.908 0.00 0.00 +0.034 C ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 C LIG 1 -1.251 -1.144 -0.621 0.00 0.00 +0.234 C ATOM 9 N LIG 1 -1.773 -0.587 -1.768 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -1.123 -0.446 -2.532 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 -1.754 -1.000 0.491 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 -2.901 0.340 -1.739 0.00 0.00 +0.159 C BRANCH 12 13 ATOM 13 C LIG 1 -2.394 1.716 -1.249 0.00 0.00 +0.234 C ATOM 14 N LIG 1 -2.846 2.137 -0.018 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -3.003 1.391 0.658 0.00 0.00 +0.150 HD ATOM 16 O LIG 1 -1.586 2.364 -1.919 0.00 0.00 -0.274 OA BRANCH 14 17 ATOM 17 C LIG 1 -2.353 3.378 0.573 0.00 0.00 +0.159 C BRANCH 17 18 ATOM 18 C LIG 1 -1.254 3.011 1.588 0.00 0.00 +0.231 C ATOM 19 O LIG 1 -1.198 1.928 2.167 0.00 0.00 -0.274 OA ATOM 20 N LIG 1 -0.363 4.003 1.891 0.00 0.00 -0.328 N ATOM 21 H LIG 1 -0.161 4.733 1.220 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 0.406 3.710 2.479 0.00 0.00 +0.145 HD ENDBRANCH 17 18 BRANCH 17 23 ATOM 23 C LIG 1 -3.470 4.150 1.291 0.00 0.00 +0.034 C BRANCH 23 24 ATOM 24 C LIG 1 -4.363 5.004 0.363 0.00 0.00 -0.015 C ATOM 25 C LIG 1 -5.357 5.811 1.207 0.00 0.00 +0.007 C ATOM 26 C LIG 1 -5.125 4.191 -0.680 0.00 0.00 +0.007 C ENDBRANCH 23 24 ENDBRANCH 17 23 ENDBRANCH 14 17 ENDBRANCH 12 13 BRANCH 12 27 ATOM 27 C LIG 1 -4.176 -0.196 -1.065 0.00 0.00 +0.032 C BRANCH 27 28 ATOM 28 C LIG 1 -4.695 -1.475 -1.734 0.00 0.00 +0.003 C BRANCH 28 29 ATOM 29 C LIG 1 -5.974 -2.017 -1.089 0.00 0.00 +0.015 C BRANCH 29 30 ATOM 30 C LIG 1 -5.740 -2.575 0.315 0.00 0.00 +0.077 C BRANCH 30 31 ATOM 31 N LIG 1 -6.964 -3.184 0.826 0.00 0.00 -0.330 NA ATOM 32 H LIG 1 -6.798 -3.534 1.769 0.00 0.00 +0.118 HD ATOM 33 H LIG 1 -7.692 -2.475 0.915 0.00 0.00 +0.118 HD ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 12 27 ENDBRANCH 9 12 ENDBRANCH 1 8 BRANCH 1 35 ATOM 34 C LIG 1 2.036 -2.162 0.535 0.00 0.00 +0.234 C ATOM 35 N LIG 1 0.664 -2.170 0.433 0.00 0.00 -0.302 N ATOM 36 H LIG 1 0.078 -2.065 1.257 0.00 0.00 +0.150 HD ATOM 37 O LIG 1 2.764 -2.107 -0.451 0.00 0.00 -0.274 OA BRANCH 34 38 ATOM 38 C LIG 1 2.573 -2.230 1.980 0.00 0.00 +0.165 C BRANCH 38 40 ATOM 39 C LIG 1 4.516 -3.849 1.774 0.00 0.00 +0.213 C ATOM 40 N LIG 1 3.990 -2.604 1.979 0.00 0.00 -0.304 N ATOM 41 H LIG 1 4.643 -1.868 1.711 0.00 0.00 +0.149 HD ATOM 42 O LIG 1 5.700 -3.957 1.466 0.00 0.00 -0.276 OA BRANCH 39 44 ATOM 43 C LIG 1 4.297 -6.357 1.696 0.00 0.00 +0.013 C ATOM 44 C LIG 1 3.597 -5.037 1.971 0.00 0.00 +0.092 C ENDBRANCH 39 44 ENDBRANCH 38 40 BRANCH 38 45 ATOM 45 C LIG 1 2.331 -0.896 2.704 0.00 0.00 +0.094 C BRANCH 45 46 ATOM 46 C LIG 1 3.065 0.240 2.054 0.00 0.00 +0.082 A ATOM 47 S LIG 1 2.222 1.460 1.198 0.00 0.00 -0.072 S ATOM 48 C LIG 1 3.715 2.212 0.795 0.00 0.00 +0.039 A ATOM 49 C LIG 1 4.758 1.475 1.353 0.00 0.00 +0.078 A ATOM 50 C LIG 1 6.080 1.903 1.135 0.00 0.00 +0.029 A ATOM 51 C LIG 1 6.325 3.052 0.374 0.00 0.00 +0.006 A ATOM 52 C LIG 1 5.273 3.798 -0.169 0.00 0.00 -0.044 A ATOM 53 C LIG 1 3.948 3.370 0.034 0.00 0.00 +0.021 A ATOM 54 N LIG 1 4.374 0.361 2.079 0.00 0.00 -0.244 NA BRANCH 52 55 ATOM 55 C LIG 1 5.529 5.041 -1.005 0.00 0.00 +0.013 C ATOM 56 C LIG 1 6.049 4.665 -2.393 0.00 0.00 +0.012 C ATOM 57 C LIG 1 6.474 6.031 -0.315 0.00 0.00 +0.012 C ENDBRANCH 52 55 ENDBRANCH 45 46 ENDBRANCH 38 45 ENDBRANCH 34 38 ENDBRANCH 1 35 TORSDOF 20