REMARK Name = BDB046232 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.080 -0.733 0.094 0.00 0.00 -0.002 A ATOM 2 C LIG 1 -0.991 0.161 0.130 0.00 0.00 +0.124 A ATOM 3 C LIG 1 -1.189 1.467 0.590 0.00 0.00 +0.049 A ATOM 4 C LIG 1 -2.457 1.896 0.993 0.00 0.00 +0.050 A ATOM 5 C LIG 1 -3.539 1.025 0.930 0.00 0.00 +0.129 A ATOM 6 C LIG 1 -3.350 -0.291 0.506 0.00 0.00 +0.053 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -1.928 -2.168 -0.367 0.00 0.00 +0.038 C BRANCH 7 9 ATOM 8 C LIG 1 -0.635 -3.098 1.626 0.00 0.00 +0.004 C ATOM 9 C LIG 1 -1.897 -3.182 0.781 0.00 0.00 +0.001 C ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 2 10 ATOM 10 O LIG 1 0.214 -0.351 -0.267 0.00 0.00 -0.492 OA BRANCH 10 11 ATOM 11 C LIG 1 1.312 0.532 -0.498 0.00 0.00 +0.232 C BRANCH 11 12 ATOM 12 C LIG 1 2.173 0.685 0.756 0.00 0.00 +0.082 C BRANCH 12 13 ATOM 13 C LIG 1 2.813 -0.634 1.190 0.00 0.00 +0.232 C BRANCH 13 14 ATOM 14 O LIG 1 3.674 -1.158 0.179 0.00 0.00 -0.492 OA BRANCH 14 15 ATOM 15 C LIG 1 4.974 -0.744 0.131 0.00 0.00 +0.121 A ATOM 16 C LIG 1 5.575 0.205 0.953 0.00 0.00 +0.046 A ATOM 17 C LIG 1 6.927 0.536 0.779 0.00 0.00 +0.013 A ATOM 18 C LIG 1 7.705 -0.074 -0.217 0.00 0.00 -0.006 A ATOM 19 C LIG 1 7.086 -1.026 -1.038 0.00 0.00 +0.013 A ATOM 20 C LIG 1 5.738 -1.354 -0.865 0.00 0.00 +0.046 A BRANCH 18 21 ATOM 21 C LIG 1 9.122 0.260 -0.399 0.00 0.00 +0.084 A ATOM 22 C LIG 1 9.805 0.447 -1.542 0.00 0.00 +0.208 A ATOM 23 N LIG 1 11.122 0.740 -1.369 0.00 0.00 -0.287 N ATOM 24 H LIG 1 11.789 0.904 -2.106 0.00 0.00 +0.172 HD ATOM 25 C LIG 1 11.553 0.792 -0.066 0.00 0.00 +0.291 A ATOM 26 O LIG 1 12.685 1.033 0.314 0.00 0.00 -0.260 OA ATOM 27 S LIG 1 10.176 0.451 0.984 0.00 0.00 -0.023 S BRANCH 22 28 ATOM 28 O LIG 1 9.311 0.380 -2.806 0.00 0.00 -0.493 OA ATOM 29 H LIG 1 10.024 0.629 -3.415 0.00 0.00 +0.294 HD ENDBRANCH 22 28 ENDBRANCH 18 21 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 2 10 BRANCH 5 30 ATOM 30 O LIG 1 -4.752 1.501 1.372 0.00 0.00 -0.456 OA BRANCH 30 31 ATOM 31 C LIG 1 -5.861 1.217 0.608 0.00 0.00 +0.129 A ATOM 32 C LIG 1 -5.892 1.411 -0.777 0.00 0.00 +0.048 A ATOM 33 C LIG 1 -7.060 1.135 -1.491 0.00 0.00 +0.030 A ATOM 34 C LIG 1 -8.195 0.692 -0.806 0.00 0.00 +0.088 A ATOM 35 C LIG 1 -8.170 0.503 0.579 0.00 0.00 +0.030 A ATOM 36 C LIG 1 -7.000 0.780 1.287 0.00 0.00 +0.048 A BRANCH 34 37 ATOM 37 S LIG 1 -9.680 0.329 -1.714 0.00 0.00 -0.006 S ATOM 38 O LIG 1 -10.454 -0.612 -0.928 0.00 0.00 -0.170 OA ATOM 39 O LIG 1 -9.294 0.020 -3.077 0.00 0.00 -0.170 OA ATOM 40 C LIG 1 -10.539 1.881 -1.721 0.00 0.00 +0.200 C ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 13