REMARK Name = BDB059520 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.218 3.510 0.321 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 -0.699 2.437 0.024 0.00 0.00 +0.251 C ATOM 3 N LIG 1 -1.396 1.481 -0.700 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -1.050 0.533 -0.645 0.00 0.00 +0.149 HD ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 0.660 2.052 0.393 0.00 0.00 +0.074 A ATOM 6 S LIG 1 1.501 2.994 1.559 0.00 0.00 -0.088 S ATOM 7 C LIG 1 2.875 2.007 1.464 0.00 0.00 -0.003 A ATOM 8 C LIG 1 4.112 2.264 2.259 0.00 0.00 +0.062 C ATOM 9 C LIG 1 4.953 0.980 2.314 0.00 0.00 +0.116 C ATOM 10 N LIG 1 5.062 0.325 1.000 0.00 0.00 -0.262 N ATOM 11 C LIG 1 3.826 -0.032 0.302 0.00 0.00 +0.147 C ATOM 12 C LIG 1 6.208 -0.356 0.603 0.00 0.00 +0.408 C ATOM 13 O LIG 1 6.233 -1.104 -0.370 0.00 0.00 -0.226 OA ATOM 14 C LIG 1 2.742 0.974 0.562 0.00 0.00 -0.019 A ATOM 15 C LIG 1 1.452 1.008 -0.060 0.00 0.00 +0.026 A BRANCH 12 16 ATOM 16 O LIG 1 7.297 -0.095 1.429 0.00 0.00 -0.411 OA BRANCH 16 17 ATOM 17 C LIG 1 8.485 -0.734 1.061 0.00 0.00 +0.133 A ATOM 18 C LIG 1 8.953 -1.769 1.868 0.00 0.00 +0.046 A ATOM 19 C LIG 1 10.163 -2.385 1.550 0.00 0.00 +0.004 A ATOM 20 C LIG 1 10.898 -1.953 0.443 0.00 0.00 +0.000 A ATOM 21 C LIG 1 10.426 -0.901 -0.347 0.00 0.00 +0.004 A ATOM 22 C LIG 1 9.217 -0.281 -0.035 0.00 0.00 +0.046 A ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 2 5 BRANCH 3 23 ATOM 23 C LIG 1 -2.826 1.639 -0.957 0.00 0.00 +0.137 C BRANCH 23 24 ATOM 24 C LIG 1 -3.240 0.848 -2.208 0.00 0.00 +0.145 C BRANCH 24 25 ATOM 25 O LIG 1 -2.508 1.334 -3.345 0.00 0.00 -0.389 OA ATOM 26 H LIG 1 -1.656 1.669 -3.006 0.00 0.00 +0.210 HD ENDBRANCH 24 25 BRANCH 24 27 ATOM 27 C LIG 1 -4.747 0.981 -2.506 0.00 0.00 +0.117 C BRANCH 27 28 ATOM 28 N LIG 1 -5.628 0.470 -1.440 0.00 0.00 -0.295 NA ATOM 29 C LIG 1 -5.591 -1.006 -1.375 0.00 0.00 +0.120 C ATOM 30 C LIG 1 -6.612 -1.605 -0.429 0.00 0.00 -0.030 A ATOM 31 C LIG 1 -7.742 -0.872 -0.027 0.00 0.00 -0.042 A ATOM 32 C LIG 1 -8.685 -1.457 0.828 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -8.524 -2.772 1.260 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -7.417 -3.510 0.847 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -7.901 0.561 -0.465 0.00 0.00 +0.051 C ATOM 36 C LIG 1 -6.467 -2.931 0.004 0.00 0.00 +0.005 A ATOM 37 C LIG 1 -7.017 0.909 -1.669 0.00 0.00 +0.089 C ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 8