REMARK Name = BDB060204 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.342 -0.362 0.478 0.00 0.00 -0.192 N ENDROOT BRANCH 1 7 ATOM 2 N LIG 1 3.464 -0.128 -0.102 0.00 0.00 -0.299 N ATOM 3 C LIG 1 2.410 -0.045 0.838 0.00 0.00 +0.039 A ATOM 4 C LIG 1 2.518 0.106 2.212 0.00 0.00 +0.024 A ATOM 5 C LIG 1 1.358 0.131 2.986 0.00 0.00 +0.004 A ATOM 6 C LIG 1 0.103 0.008 2.380 0.00 0.00 +0.025 A ATOM 7 C LIG 1 -0.023 -0.093 0.988 0.00 0.00 +0.057 A ATOM 8 C LIG 1 1.143 -0.115 0.230 0.00 0.00 -0.002 A ATOM 9 C LIG 1 1.333 -0.268 -1.243 0.00 0.00 +0.058 C ATOM 10 C LIG 1 2.827 0.055 -1.413 0.00 0.00 +0.116 C BRANCH 2 13 ATOM 11 C LIG 1 7.122 0.203 -0.764 0.00 0.00 +0.122 A ATOM 12 C LIG 1 5.734 0.333 -0.893 0.00 0.00 +0.069 A ATOM 13 C LIG 1 4.847 -0.252 0.032 0.00 0.00 +0.037 A ATOM 14 C LIG 1 5.411 -0.989 1.084 0.00 0.00 +0.023 A ATOM 15 C LIG 1 6.793 -1.130 1.222 0.00 0.00 +0.005 A ATOM 16 C LIG 1 7.645 -0.532 0.298 0.00 0.00 +0.046 A BRANCH 11 18 ATOM 17 C LIG 1 7.590 1.550 -2.669 0.00 0.00 +0.277 C ATOM 18 O LIG 1 8.063 0.739 -1.601 0.00 0.00 -0.495 OA ENDBRANCH 11 18 ENDBRANCH 2 13 ENDBRANCH 1 7 BRANCH 1 19 ATOM 19 S LIG 1 -1.938 0.602 -0.785 0.00 0.00 +0.076 S ATOM 20 O LIG 1 -1.468 1.963 -0.639 0.00 0.00 -0.150 OA ATOM 21 O LIG 1 -1.664 -0.124 -2.010 0.00 0.00 -0.150 OA BRANCH 19 22 ATOM 22 C LIG 1 -3.721 0.604 -0.480 0.00 0.00 +0.115 A ATOM 23 C LIG 1 -4.215 1.281 0.666 0.00 0.00 -0.023 A ATOM 24 C LIG 1 -3.352 2.066 1.619 0.00 0.00 +0.046 C ATOM 25 C LIG 1 -5.597 1.265 0.928 0.00 0.00 +0.008 A ATOM 26 C LIG 1 -6.490 0.595 0.093 0.00 0.00 -0.050 A ATOM 27 C LIG 1 -7.962 0.615 0.383 0.00 0.00 +0.044 C ATOM 28 C LIG 1 -6.000 -0.033 -1.051 0.00 0.00 +0.008 A ATOM 29 C LIG 1 -4.625 -0.039 -1.363 0.00 0.00 -0.023 A ATOM 30 C LIG 1 -4.235 -0.725 -2.645 0.00 0.00 +0.046 C ENDBRANCH 19 22 ENDBRANCH 1 19 BRANCH 1 31 ATOM 31 C LIG 1 -1.747 -1.789 0.475 0.00 0.00 +0.251 C BRANCH 31 32 ATOM 32 C LIG 1 -2.741 -2.104 1.578 0.00 0.00 +0.324 C ATOM 33 O LIG 1 -3.051 -1.359 2.495 0.00 0.00 -0.249 OA BRANCH 32 34 ATOM 34 O LIG 1 -3.264 -3.354 1.477 0.00 0.00 -0.479 OA ATOM 35 H LIG 1 -2.947 -3.879 0.717 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 8