REMARK Name = BDB036444 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.448 -0.120 0.810 0.00 0.00 -0.019 A ATOM 2 C LIG 1 0.682 1.039 0.609 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -0.437 0.906 -0.208 0.00 0.00 +0.173 A ATOM 4 C LIG 1 -0.826 -0.268 -0.822 0.00 0.00 +0.106 A ATOM 5 C LIG 1 -1.997 0.098 -1.536 0.00 0.00 +0.192 A ATOM 6 N LIG 1 -2.299 1.387 -1.357 0.00 0.00 -0.061 NA ATOM 7 C LIG 1 -0.066 -1.436 -0.627 0.00 0.00 +0.135 A ATOM 8 O LIG 1 -1.315 1.894 -0.525 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 1.066 -1.337 0.203 0.00 0.00 +0.052 A ENDROOT BRANCH 5 10 ATOM 10 N LIG 1 -2.734 -0.788 -2.314 0.00 0.00 -0.196 N ATOM 11 H LIG 1 -2.516 -1.778 -2.210 0.00 0.00 +0.175 HD BRANCH 10 12 ATOM 12 S LIG 1 -4.321 -0.504 -2.759 0.00 0.00 +0.073 S ATOM 13 O LIG 1 -4.326 0.617 -3.679 0.00 0.00 -0.150 OA ATOM 14 O LIG 1 -4.812 -1.787 -3.234 0.00 0.00 -0.150 OA BRANCH 12 15 ATOM 15 C LIG 1 -5.195 -0.084 -1.318 0.00 0.00 +0.128 C ATOM 16 C LIG 1 -5.931 1.226 -1.296 0.00 0.00 +0.068 C ATOM 17 C LIG 1 -6.248 1.765 0.124 0.00 0.00 +0.017 C ATOM 18 C LIG 1 -6.369 0.665 1.156 0.00 0.00 -0.019 C ATOM 19 C LIG 1 -5.881 -0.568 0.956 0.00 0.00 +0.043 C ATOM 20 C LIG 1 -5.206 -0.929 -0.272 0.00 0.00 +0.142 C BRANCH 17 21 ATOM 21 C LIG 1 -7.496 2.670 0.058 0.00 0.00 +0.004 C ATOM 22 C LIG 1 -7.723 3.499 1.316 0.00 0.00 +0.004 C ENDBRANCH 17 21 BRANCH 20 23 ATOM 23 O LIG 1 -4.519 -2.123 -0.246 0.00 0.00 -0.493 OA ATOM 24 C LIG 1 -5.397 -3.245 -0.361 0.00 0.00 +0.277 C ENDBRANCH 20 23 ENDBRANCH 12 15 ENDBRANCH 10 12 ENDBRANCH 5 10 BRANCH 7 25 ATOM 25 O LIG 1 -0.497 -2.578 -1.245 0.00 0.00 -0.494 OA ATOM 26 C LIG 1 0.390 -3.692 -1.229 0.00 0.00 +0.277 C ENDBRANCH 7 25 BRANCH 1 27 ATOM 27 C LIG 1 2.680 -0.068 1.687 0.00 0.00 +0.178 C BRANCH 27 30 ATOM 28 C LIG 1 5.664 -0.134 -0.367 0.00 0.00 +0.007 A ATOM 29 C LIG 1 4.592 0.559 0.160 0.00 0.00 +0.113 A ATOM 30 N LIG 1 3.893 -0.333 0.925 0.00 0.00 -0.267 N ATOM 31 N LIG 1 4.447 -1.562 0.945 0.00 0.00 -0.179 NA ATOM 32 C LIG 1 5.520 -1.439 0.161 0.00 0.00 +0.139 A BRANCH 28 33 ATOM 33 C LIG 1 6.729 0.353 -1.278 0.00 0.00 +0.143 C BRANCH 33 35 ATOM 34 C LIG 1 8.918 -0.018 -0.235 0.00 0.00 +0.289 C ATOM 35 N LIG 1 7.842 0.794 -0.479 0.00 0.00 -0.300 N ATOM 36 H LIG 1 7.738 1.628 0.080 0.00 0.00 +0.150 HD ATOM 37 O LIG 1 9.095 -1.121 -0.732 0.00 0.00 -0.261 OA BRANCH 34 40 ATOM 38 C LIG 1 11.675 1.491 2.412 0.00 0.00 +0.106 C ATOM 39 C LIG 1 10.689 0.962 1.471 0.00 0.00 -0.096 C ATOM 40 C LIG 1 9.886 0.516 0.696 0.00 0.00 -0.008 C ENDBRANCH 34 40 ENDBRANCH 33 35 ENDBRANCH 28 33 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 11