REMARK Name = BDB059880 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.976 1.424 -2.001 0.00 0.00 +0.247 C ATOM 2 N LIG 1 -1.494 2.201 -0.937 0.00 0.00 -0.293 N ATOM 3 C LIG 1 -0.283 3.025 -1.152 0.00 0.00 +0.093 C ATOM 4 C LIG 1 0.895 2.224 -1.739 0.00 0.00 +0.030 C ATOM 5 C LIG 1 0.185 3.851 0.098 0.00 0.00 +0.092 C ATOM 6 C LIG 1 -0.950 4.455 0.940 0.00 0.00 +0.025 C ATOM 7 C LIG 1 -2.323 4.162 0.359 0.00 0.00 +0.021 C ATOM 8 C LIG 1 -2.467 2.678 0.056 0.00 0.00 +0.108 C ATOM 9 O LIG 1 -1.607 1.554 -3.166 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 -4.856 -1.663 -1.185 0.00 0.00 +0.034 A ATOM 11 C LIG 1 -3.808 -1.418 -0.285 0.00 0.00 +0.024 A ATOM 12 C LIG 1 -2.868 -0.415 -0.539 0.00 0.00 +0.015 A ATOM 13 C LIG 1 -2.971 0.361 -1.696 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -3.994 0.103 -2.612 0.00 0.00 +0.015 A ATOM 15 C LIG 1 -4.936 -0.899 -2.352 0.00 0.00 +0.024 A BRANCH 10 17 ATOM 16 C LIG 1 -6.885 -3.079 -1.555 0.00 0.00 +0.241 C ATOM 17 N LIG 1 -5.766 -2.688 -0.848 0.00 0.00 -0.282 N ATOM 18 H LIG 1 -5.575 -3.171 0.018 0.00 0.00 +0.155 HD ATOM 19 O LIG 1 -7.311 -2.595 -2.595 0.00 0.00 -0.271 OA BRANCH 16 21 ATOM 20 C LIG 1 -8.706 -4.731 -1.423 0.00 0.00 +0.013 C ATOM 21 C LIG 1 -7.590 -4.214 -0.890 0.00 0.00 +0.060 C ENDBRANCH 16 21 ENDBRANCH 10 17 ENDBRANCH 1 13 BRANCH 5 22 ATOM 22 N LIG 1 1.198 3.208 0.944 0.00 0.00 -0.319 N ATOM 23 H LIG 1 2.156 3.369 0.651 0.00 0.00 +0.148 HD BRANCH 22 24 ATOM 24 C LIG 1 0.985 2.075 1.649 0.00 0.00 +0.159 A ATOM 25 S LIG 1 2.347 1.209 2.263 0.00 0.00 -0.046 S ATOM 26 C LIG 1 1.307 0.037 2.939 0.00 0.00 +0.067 A ATOM 27 C LIG 1 0.000 0.394 2.692 0.00 0.00 +0.135 A ATOM 28 N LIG 1 -0.176 1.544 1.947 0.00 0.00 -0.232 NA BRANCH 26 29 ATOM 29 S LIG 1 1.862 -1.361 3.831 0.00 0.00 -0.107 S BRANCH 29 30 ATOM 30 C LIG 1 2.147 -2.537 2.469 0.00 0.00 +0.170 C BRANCH 30 31 ATOM 31 C LIG 1 3.570 -2.557 2.041 0.00 0.00 +0.206 A ATOM 32 O LIG 1 3.947 -1.634 1.102 0.00 0.00 -0.443 OA ATOM 33 C LIG 1 5.281 -1.874 0.902 0.00 0.00 +0.131 A ATOM 34 C LIG 1 5.628 -2.931 1.716 0.00 0.00 +0.156 A ATOM 35 N LIG 1 4.538 -3.368 2.422 0.00 0.00 -0.221 NA BRANCH 33 36 ATOM 36 C LIG 1 6.011 -0.979 -0.056 0.00 0.00 +0.022 C ATOM 37 C LIG 1 6.309 0.364 0.633 0.00 0.00 +0.019 C ATOM 38 C LIG 1 5.160 -0.727 -1.314 0.00 0.00 +0.019 C ATOM 39 C LIG 1 7.342 -1.619 -0.491 0.00 0.00 +0.019 C ENDBRANCH 33 36 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 22 24 ENDBRANCH 5 22 TORSDOF 9