REMARK Name = BDB044522 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.742 0.449 1.235 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 2.663 1.150 2.144 0.00 0.00 -0.309 N ATOM 3 H LIG 1 2.305 1.270 3.090 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 3.608 2.050 1.705 0.00 0.00 +0.232 C ATOM 5 O LIG 1 3.877 2.234 0.519 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 4.355 2.785 2.827 0.00 0.00 +0.164 C BRANCH 6 7 ATOM 7 C LIG 1 3.484 3.913 3.425 0.00 0.00 +0.010 C ATOM 8 C LIG 1 3.195 5.052 2.441 0.00 0.00 +0.009 C ATOM 9 C LIG 1 4.112 4.476 4.704 0.00 0.00 +0.009 C ENDBRANCH 6 7 BRANCH 6 10 ATOM 10 N LIG 1 5.617 3.330 2.285 0.00 0.00 -0.182 NA ATOM 11 H LIG 1 5.583 3.578 1.291 0.00 0.00 +0.148 HD BRANCH 10 12 ATOM 12 S LIG 1 7.087 2.808 2.859 0.00 0.00 +0.032 S ATOM 13 O LIG 1 8.036 3.850 2.529 0.00 0.00 -0.158 OA ATOM 14 O LIG 1 6.908 2.375 4.229 0.00 0.00 -0.158 OA BRANCH 12 15 ATOM 15 C LIG 1 7.507 1.389 1.859 0.00 0.00 +0.203 C BRANCH 15 16 ATOM 16 C LIG 1 6.569 0.216 2.057 0.00 0.00 +0.131 C BRANCH 16 17 ATOM 17 N LIG 1 7.098 -1.062 1.613 0.00 0.00 -0.280 N ATOM 18 H LIG 1 6.819 -1.905 2.099 0.00 0.00 +0.152 HD ATOM 19 C LIG 1 7.554 -1.286 0.349 0.00 0.00 +0.401 C ATOM 20 O LIG 1 7.789 -0.420 -0.478 0.00 0.00 -0.226 OA BRANCH 19 21 ATOM 21 O LIG 1 7.717 -2.617 0.174 0.00 0.00 -0.446 OA BRANCH 21 22 ATOM 22 C LIG 1 8.250 -3.005 -1.099 0.00 0.00 +0.269 C BRANCH 22 23 ATOM 23 C LIG 1 7.137 -3.283 -2.077 0.00 0.00 -0.010 A ATOM 24 C LIG 1 6.415 -4.484 -2.016 0.00 0.00 +0.007 A ATOM 25 C LIG 1 5.387 -4.739 -2.926 0.00 0.00 +0.000 A ATOM 26 C LIG 1 5.068 -3.795 -3.901 0.00 0.00 +0.000 A ATOM 27 C LIG 1 5.769 -2.591 -3.960 0.00 0.00 +0.000 A ATOM 28 C LIG 1 6.796 -2.333 -3.051 0.00 0.00 +0.007 A ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 10 12 ENDBRANCH 6 10 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 29 ATOM 29 C LIG 1 0.630 -0.194 2.117 0.00 0.00 +0.143 C BRANCH 29 30 ATOM 30 O LIG 1 0.118 0.804 3.021 0.00 0.00 -0.389 OA ATOM 31 H LIG 1 -0.343 1.467 2.463 0.00 0.00 +0.210 HD ENDBRANCH 29 30 BRANCH 29 32 ATOM 32 C LIG 1 -0.525 -0.876 1.385 0.00 0.00 +0.129 C BRANCH 32 35 ATOM 33 N LIG 1 -2.281 -0.535 -0.237 0.00 0.00 -0.304 N ATOM 34 H LIG 1 -2.458 -1.531 -0.132 0.00 0.00 +0.149 HD ATOM 35 C LIG 1 -1.350 0.085 0.557 0.00 0.00 +0.216 C ATOM 36 O LIG 1 -1.221 1.303 0.623 0.00 0.00 -0.276 OA BRANCH 33 37 ATOM 37 C LIG 1 -3.279 0.215 -0.989 0.00 0.00 +0.156 C ATOM 38 C LIG 1 -2.799 0.501 -2.404 0.00 0.00 +0.038 C BRANCH 37 41 ATOM 39 N LIG 1 -5.708 0.082 -1.353 0.00 0.00 -0.308 N ATOM 40 H LIG 1 -5.646 1.080 -1.512 0.00 0.00 +0.149 HD ATOM 41 C LIG 1 -4.572 -0.618 -1.010 0.00 0.00 +0.233 C ATOM 42 O LIG 1 -4.580 -1.822 -0.749 0.00 0.00 -0.274 OA BRANCH 39 43 ATOM 43 C LIG 1 -7.039 -0.544 -1.316 0.00 0.00 +0.102 C BRANCH 43 44 ATOM 44 C LIG 1 -7.263 -1.368 -2.619 0.00 0.00 +0.145 C BRANCH 44 45 ATOM 45 O LIG 1 -7.727 -0.543 -3.689 0.00 0.00 -0.389 OA ATOM 46 H LIG 1 -7.014 0.085 -3.905 0.00 0.00 +0.210 HD ENDBRANCH 44 45 BRANCH 44 47 ATOM 47 C LIG 1 -8.164 -2.594 -2.478 0.00 0.00 +0.153 C BRANCH 47 48 ATOM 48 C LIG 1 -9.539 -2.314 -1.934 0.00 0.00 +0.309 C ATOM 49 O LIG 1 -10.513 -2.015 -2.611 0.00 0.00 -0.251 OA BRANCH 48 51 ATOM 50 C LIG 1 -10.826 -2.223 0.019 0.00 0.00 +0.280 C ATOM 51 O LIG 1 -9.547 -2.450 -0.577 0.00 0.00 -0.468 OA ENDBRANCH 48 51 ENDBRANCH 47 48 ENDBRANCH 44 47 ENDBRANCH 43 44 BRANCH 43 52 ATOM 52 C LIG 1 -8.100 0.552 -1.073 0.00 0.00 +0.028 C BRANCH 52 53 ATOM 53 C LIG 1 -7.947 1.317 0.262 0.00 0.00 -0.015 C ATOM 54 C LIG 1 -7.957 0.395 1.481 0.00 0.00 +0.007 C ATOM 55 C LIG 1 -9.063 2.356 0.395 0.00 0.00 +0.007 C ENDBRANCH 52 53 ENDBRANCH 43 52 ENDBRANCH 39 43 ENDBRANCH 37 41 ENDBRANCH 33 37 ENDBRANCH 32 35 ENDBRANCH 29 32 ENDBRANCH 1 29 BRANCH 1 56 ATOM 56 C LIG 1 2.491 -0.608 0.390 0.00 0.00 +0.028 C BRANCH 56 57 ATOM 57 C LIG 1 1.995 -0.725 -1.066 0.00 0.00 -0.015 C ATOM 58 C LIG 1 2.416 0.478 -1.913 0.00 0.00 +0.007 C ATOM 59 C LIG 1 2.543 -2.009 -1.693 0.00 0.00 +0.007 C ENDBRANCH 56 57 ENDBRANCH 1 56 TORSDOF 27