REMARK Name = BDB063732 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.614 0.094 -0.068 0.00 0.00 +0.060 A ATOM 2 C LIG 1 -1.612 1.440 0.364 0.00 0.00 +0.007 A ATOM 3 C LIG 1 -0.378 2.140 0.462 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -0.435 3.478 0.932 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -1.635 4.112 1.264 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -2.828 3.425 1.147 0.00 0.00 +0.001 A ATOM 7 C LIG 1 0.831 1.466 0.089 0.00 0.00 +0.063 A ATOM 8 C LIG 1 0.806 0.115 -0.316 0.00 0.00 -0.022 A ATOM 9 C LIG 1 -2.814 2.105 0.706 0.00 0.00 +0.010 A ATOM 10 C LIG 1 -0.422 -0.551 -0.398 0.00 0.00 +0.031 A ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 2.053 -0.697 -0.612 0.00 0.00 +0.038 C BRANCH 11 12 ATOM 12 C LIG 1 2.494 -1.493 0.622 0.00 0.00 +0.020 C BRANCH 12 13 ATOM 13 C LIG 1 3.749 -2.337 0.361 0.00 0.00 +0.085 C BRANCH 13 14 ATOM 14 N LIG 1 3.583 -3.341 -0.699 0.00 0.00 -0.301 NA ATOM 15 C LIG 1 2.656 -4.407 -0.324 0.00 0.00 +0.105 C BRANCH 14 16 ATOM 16 C LIG 1 4.869 -3.862 -1.195 0.00 0.00 +0.119 C BRANCH 16 17 ATOM 17 C LIG 1 5.726 -4.631 -0.210 0.00 0.00 -0.033 A ATOM 18 C LIG 1 5.583 -6.020 -0.067 0.00 0.00 +0.005 A ATOM 19 C LIG 1 6.374 -6.728 0.840 0.00 0.00 +0.000 A ATOM 20 C LIG 1 7.319 -6.057 1.613 0.00 0.00 +0.000 A ATOM 21 C LIG 1 7.476 -4.679 1.478 0.00 0.00 +0.000 A ATOM 22 C LIG 1 6.686 -3.970 0.572 0.00 0.00 +0.005 A ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 8 11 BRANCH 7 23 ATOM 23 N LIG 1 2.115 2.128 0.077 0.00 0.00 -0.191 N BRANCH 23 24 ATOM 24 S LIG 1 2.643 2.846 -1.372 0.00 0.00 +0.075 S ATOM 25 O LIG 1 2.183 2.058 -2.499 0.00 0.00 -0.150 OA ATOM 26 O LIG 1 4.046 3.179 -1.236 0.00 0.00 -0.150 OA BRANCH 24 27 ATOM 27 C LIG 1 1.764 4.393 -1.441 0.00 0.00 +0.109 A ATOM 28 C LIG 1 2.321 5.533 -0.855 0.00 0.00 +0.032 A ATOM 29 C LIG 1 1.629 6.743 -0.925 0.00 0.00 +0.047 A ATOM 30 C LIG 1 0.400 6.829 -1.589 0.00 0.00 +0.120 A ATOM 31 C LIG 1 -0.131 5.691 -2.201 0.00 0.00 +0.047 A ATOM 32 C LIG 1 0.555 4.474 -2.138 0.00 0.00 +0.032 A BRANCH 30 33 ATOM 33 O LIG 1 -0.171 8.071 -1.569 0.00 0.00 -0.495 OA ATOM 34 C LIG 1 -1.418 8.217 -2.238 0.00 0.00 +0.277 C ENDBRANCH 30 33 ENDBRANCH 24 27 ENDBRANCH 23 24 BRANCH 23 35 ATOM 35 C LIG 1 2.712 2.568 1.353 0.00 0.00 +0.251 C BRANCH 35 36 ATOM 36 C LIG 1 4.197 2.320 1.470 0.00 0.00 +0.324 C ATOM 37 O LIG 1 4.990 3.056 2.040 0.00 0.00 -0.249 OA BRANCH 36 38 ATOM 38 O LIG 1 4.614 1.152 0.943 0.00 0.00 -0.479 OA ATOM 39 H LIG 1 5.590 1.194 1.019 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 23 35 ENDBRANCH 7 23 BRANCH 1 40 ATOM 40 N LIG 1 -2.867 -0.622 -0.200 0.00 0.00 -0.192 N BRANCH 40 41 ATOM 41 S LIG 1 -3.042 -1.914 0.908 0.00 0.00 +0.075 S ATOM 42 O LIG 1 -2.687 -1.460 2.236 0.00 0.00 -0.150 OA ATOM 43 O LIG 1 -2.398 -3.074 0.320 0.00 0.00 -0.150 OA BRANCH 41 47 ATOM 44 C LIG 1 -7.546 -2.671 0.946 0.00 0.00 +0.120 A ATOM 45 C LIG 1 -6.680 -3.610 0.375 0.00 0.00 +0.047 A ATOM 46 C LIG 1 -5.302 -3.391 0.357 0.00 0.00 +0.032 A ATOM 47 C LIG 1 -4.791 -2.217 0.912 0.00 0.00 +0.109 A ATOM 48 C LIG 1 -5.642 -1.282 1.506 0.00 0.00 +0.032 A ATOM 49 C LIG 1 -7.021 -1.508 1.515 0.00 0.00 +0.047 A BRANCH 44 51 ATOM 50 C LIG 1 -9.798 -2.065 1.405 0.00 0.00 +0.277 C ATOM 51 O LIG 1 -8.870 -3.011 0.888 0.00 0.00 -0.495 OA ENDBRANCH 44 51 ENDBRANCH 41 47 ENDBRANCH 40 41 BRANCH 40 52 ATOM 52 C LIG 1 -3.282 -0.900 -1.602 0.00 0.00 +0.251 C BRANCH 52 53 ATOM 53 C LIG 1 -4.677 -0.377 -1.893 0.00 0.00 +0.324 C ATOM 54 O LIG 1 -5.295 0.419 -1.201 0.00 0.00 -0.249 OA BRANCH 53 55 ATOM 55 O LIG 1 -5.194 -0.854 -3.053 0.00 0.00 -0.479 OA ATOM 56 H LIG 1 -4.625 -1.476 -3.545 0.00 0.00 +0.295 HD ENDBRANCH 53 55 ENDBRANCH 52 53 ENDBRANCH 40 52 ENDBRANCH 1 40 TORSDOF 20