REMARK Name = BDB052511 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.461 2.400 -1.911 0.00 0.00 -0.285 NA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.102 1.970 -0.653 0.00 0.00 +0.181 C BRANCH 2 5 ATOM 3 N LIG 1 -2.423 -0.204 0.390 0.00 0.00 -0.284 N ATOM 4 H LIG 1 -1.823 0.229 1.079 0.00 0.00 +0.155 HD ATOM 5 C LIG 1 -2.705 0.555 -0.740 0.00 0.00 +0.231 C ATOM 6 O LIG 1 -3.362 0.189 -1.710 0.00 0.00 -0.274 OA BRANCH 3 12 ATOM 7 C LIG 1 -3.930 -5.614 1.605 0.00 0.00 +0.044 C ATOM 8 C LIG 1 -3.562 -4.194 1.294 0.00 0.00 -0.050 A ATOM 9 C LIG 1 -2.730 -3.469 2.151 0.00 0.00 +0.008 A ATOM 10 C LIG 1 -2.351 -2.145 1.857 0.00 0.00 -0.029 A ATOM 11 C LIG 1 -1.463 -1.427 2.839 0.00 0.00 +0.045 C ATOM 12 C LIG 1 -2.812 -1.537 0.668 0.00 0.00 +0.036 A ATOM 13 C LIG 1 -3.633 -2.276 -0.189 0.00 0.00 +0.024 A ATOM 14 C LIG 1 -4.000 -3.591 0.116 0.00 0.00 +0.005 A ENDBRANCH 3 12 ENDBRANCH 2 5 ENDBRANCH 1 2 BRANCH 1 15 ATOM 15 C LIG 1 -1.132 3.828 -1.861 0.00 0.00 +0.127 C BRANCH 15 16 ATOM 16 C LIG 1 -0.833 4.423 -3.213 0.00 0.00 +0.004 A ATOM 17 S LIG 1 -2.073 4.566 -4.391 0.00 0.00 -0.100 S ATOM 18 C LIG 1 -1.009 5.280 -5.522 0.00 0.00 +0.045 A ATOM 19 C LIG 1 0.262 5.425 -5.015 0.00 0.00 +0.008 A ATOM 20 C LIG 1 0.363 4.938 -3.680 0.00 0.00 +0.012 A ENDBRANCH 15 16 ENDBRANCH 1 15 BRANCH 1 21 ATOM 21 C LIG 1 -0.379 1.520 -2.382 0.00 0.00 +0.120 C BRANCH 21 22 ATOM 22 C LIG 1 0.709 1.173 -1.385 0.00 0.00 -0.033 A ATOM 23 C LIG 1 0.723 -0.084 -0.763 0.00 0.00 +0.008 A ATOM 24 C LIG 1 1.699 -0.415 0.185 0.00 0.00 +0.046 A ATOM 25 C LIG 1 2.697 0.496 0.513 0.00 0.00 +0.122 A ATOM 26 C LIG 1 2.703 1.741 -0.122 0.00 0.00 +0.046 A ATOM 27 C LIG 1 1.728 2.075 -1.065 0.00 0.00 +0.008 A BRANCH 25 28 ATOM 28 O LIG 1 3.705 0.329 1.414 0.00 0.00 -0.475 OA BRANCH 28 29 ATOM 29 C LIG 1 3.988 -0.928 2.042 0.00 0.00 +0.200 C ATOM 30 C LIG 1 4.463 -1.948 0.994 0.00 0.00 +0.067 C ATOM 31 C LIG 1 5.178 -0.608 2.967 0.00 0.00 +0.067 C BRANCH 29 32 ATOM 32 C LIG 1 2.872 -1.468 2.975 0.00 0.00 +0.348 C ATOM 33 O LIG 1 1.896 -0.825 3.339 0.00 0.00 -0.247 OA BRANCH 32 34 ATOM 34 O LIG 1 3.059 -2.736 3.417 0.00 0.00 -0.478 OA ATOM 35 H LIG 1 3.882 -3.173 3.134 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 29 32 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 11