REMARK Name = BDB046788 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.078 -1.647 -1.230 0.00 0.00 +0.092 A ATOM 2 C LIG 1 1.631 -1.237 0.053 0.00 0.00 +0.153 A ATOM 3 C LIG 1 1.454 -2.167 1.088 0.00 0.00 +0.076 A ATOM 4 C LIG 1 1.700 -3.489 0.789 0.00 0.00 +0.073 A ATOM 5 N LIG 1 1.604 -4.629 1.596 0.00 0.00 -0.295 N ATOM 6 C LIG 1 1.974 -5.764 0.841 0.00 0.00 +0.330 A ATOM 7 N LIG 1 2.293 -5.285 -0.449 0.00 0.00 -0.295 N ATOM 8 C LIG 1 2.746 -6.090 -1.547 0.00 0.00 +0.154 C ATOM 9 O LIG 1 2.011 -6.921 1.225 0.00 0.00 -0.246 OA ATOM 10 C LIG 1 1.198 -4.640 2.972 0.00 0.00 +0.154 C ATOM 11 C LIG 1 2.126 -3.895 -0.478 0.00 0.00 +0.072 A ATOM 12 C LIG 1 2.327 -2.997 -1.505 0.00 0.00 +0.056 A ENDROOT BRANCH 1 13 ATOM 13 N LIG 1 2.330 -0.686 -2.256 0.00 0.00 -0.213 N ATOM 14 H LIG 1 1.938 -0.861 -3.180 0.00 0.00 +0.174 HD BRANCH 13 15 ATOM 15 S LIG 1 3.885 -0.035 -2.365 0.00 0.00 +0.073 S ATOM 16 O LIG 1 3.980 0.548 -3.687 0.00 0.00 -0.150 OA ATOM 17 O LIG 1 4.847 -1.020 -1.918 0.00 0.00 -0.150 OA BRANCH 15 21 ATOM 18 C LIG 1 3.754 3.403 0.630 0.00 0.00 +0.162 A ATOM 19 C LIG 1 4.441 2.213 0.956 0.00 0.00 +0.163 A ATOM 20 C LIG 1 4.495 1.167 0.030 0.00 0.00 +0.078 A ATOM 21 C LIG 1 3.850 1.302 -1.203 0.00 0.00 +0.112 A ATOM 22 C LIG 1 3.187 2.482 -1.541 0.00 0.00 +0.032 A ATOM 23 C LIG 1 3.137 3.531 -0.621 0.00 0.00 +0.051 A BRANCH 18 25 ATOM 24 C LIG 1 3.075 5.593 1.306 0.00 0.00 +0.277 C ATOM 25 O LIG 1 3.736 4.372 1.604 0.00 0.00 -0.491 OA ENDBRANCH 18 25 BRANCH 19 26 ATOM 26 O LIG 1 5.010 2.169 2.206 0.00 0.00 -0.491 OA ATOM 27 C LIG 1 5.741 1.002 2.557 0.00 0.00 +0.277 C ENDBRANCH 19 26 ENDBRANCH 15 21 ENDBRANCH 13 15 ENDBRANCH 1 13 BRANCH 2 28 ATOM 28 O LIG 1 1.434 0.113 0.260 0.00 0.00 -0.454 OA BRANCH 28 29 ATOM 29 C LIG 1 0.311 0.502 0.950 0.00 0.00 +0.132 A ATOM 30 C LIG 1 -0.967 0.043 0.625 0.00 0.00 +0.091 A ATOM 31 C LIG 1 -2.080 0.501 1.335 0.00 0.00 +0.124 A ATOM 32 C LIG 1 -1.903 1.428 2.365 0.00 0.00 +0.046 A ATOM 33 C LIG 1 -0.624 1.903 2.672 0.00 0.00 +0.007 A ATOM 34 C LIG 1 0.483 1.447 1.959 0.00 0.00 +0.046 A BRANCH 31 35 ATOM 35 O LIG 1 -3.271 -0.035 0.931 0.00 0.00 -0.492 OA BRANCH 35 36 ATOM 36 C LIG 1 -4.458 0.503 1.508 0.00 0.00 +0.229 C BRANCH 36 37 ATOM 37 C LIG 1 -5.671 -0.159 0.856 0.00 0.00 +0.042 C BRANCH 37 38 ATOM 38 C LIG 1 -5.722 -0.056 -0.675 0.00 0.00 +0.019 C BRANCH 38 39 ATOM 39 C LIG 1 -5.797 1.391 -1.183 0.00 0.00 +0.084 C BRANCH 39 40 ATOM 40 N LIG 1 -5.858 1.483 -2.653 0.00 0.00 -0.308 NA ATOM 41 C LIG 1 -7.137 1.008 -3.185 0.00 0.00 +0.104 C ATOM 42 C LIG 1 -5.635 2.869 -3.077 0.00 0.00 +0.104 C ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 28 29 ENDBRANCH 2 28 TORSDOF 13