REMARK Name = BDB043284 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.299 -1.836 -0.895 0.00 0.00 +0.294 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.749 -0.823 -0.349 0.00 0.00 +0.261 C ATOM 3 N LIG 1 -1.637 -0.349 -1.292 0.00 0.00 -0.306 N ATOM 4 H LIG 1 -1.580 -0.701 -2.240 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.813 -0.501 0.840 0.00 0.00 -0.271 OA BRANCH 3 6 ATOM 6 C LIG 1 -2.713 0.599 -0.969 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -2.867 1.551 -2.178 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -3.916 2.679 -2.054 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -3.653 3.645 -0.881 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -2.829 4.857 -1.303 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -3.539 5.681 -2.379 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -4.501 4.858 -3.237 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -4.007 3.427 -3.405 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -4.024 -0.152 -0.607 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -4.434 -0.954 -1.728 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -3.781 -1.672 -1.808 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -3.928 -1.031 0.668 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -3.422 -0.280 1.769 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -2.442 -0.271 1.679 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -5.311 -1.592 1.052 0.00 0.00 +0.037 C BRANCH 20 21 ATOM 21 C LIG 1 -5.323 -2.450 2.335 0.00 0.00 -0.015 C ATOM 22 C LIG 1 -6.760 -2.869 2.663 0.00 0.00 +0.007 C ATOM 23 C LIG 1 -4.439 -3.692 2.216 0.00 0.00 +0.007 C ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 24 ATOM 24 N LIG 1 1.399 -1.893 0.033 0.00 0.00 -0.281 N ATOM 25 H LIG 1 1.232 -1.392 0.903 0.00 0.00 +0.152 HD ATOM 26 C LIG 1 2.690 -1.860 -0.442 0.00 0.00 +0.234 C ATOM 27 O LIG 1 2.998 -2.151 -1.596 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 3.731 -1.434 0.590 0.00 0.00 +0.167 C BRANCH 28 29 ATOM 29 N LIG 1 3.334 -0.165 1.261 0.00 0.00 -0.168 NA ATOM 30 H LIG 1 3.937 0.082 2.048 0.00 0.00 +0.150 HD BRANCH 29 31 ATOM 31 S LIG 1 3.087 1.210 0.336 0.00 0.00 +0.098 S ATOM 32 O LIG 1 2.954 2.283 1.290 0.00 0.00 -0.141 OA ATOM 33 O LIG 1 2.079 0.931 -0.656 0.00 0.00 -0.141 OA BRANCH 31 34 ATOM 34 N LIG 1 4.593 1.310 -0.386 0.00 0.00 -0.162 NA ATOM 35 C LIG 1 4.743 0.894 -1.812 0.00 0.00 +0.138 C ATOM 36 C LIG 1 5.154 2.092 -2.672 0.00 0.00 +0.177 C ATOM 37 O LIG 1 6.416 2.656 -2.285 0.00 0.00 -0.377 OA ATOM 38 C LIG 1 6.698 2.518 -0.884 0.00 0.00 +0.177 C ATOM 39 C LIG 1 5.438 2.480 -0.012 0.00 0.00 +0.138 C ENDBRANCH 31 34 ENDBRANCH 29 31 ENDBRANCH 28 29 BRANCH 28 40 ATOM 40 C LIG 1 3.895 -2.551 1.637 0.00 0.00 +0.065 C BRANCH 40 41 ATOM 41 C LIG 1 5.036 -2.284 2.595 0.00 0.00 -0.045 A ATOM 42 C LIG 1 4.777 -1.857 3.906 0.00 0.00 +0.004 A ATOM 43 C LIG 1 5.830 -1.571 4.776 0.00 0.00 +0.000 A ATOM 44 C LIG 1 7.149 -1.706 4.348 0.00 0.00 +0.000 A ATOM 45 C LIG 1 7.416 -2.135 3.049 0.00 0.00 +0.000 A ATOM 46 C LIG 1 6.366 -2.426 2.175 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 28 40 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 47 ATOM 47 O LIG 1 -0.300 -3.121 -0.922 0.00 0.00 -0.338 OA BRANCH 47 48 ATOM 48 C LIG 1 -0.124 -3.789 -2.166 0.00 0.00 +0.250 C BRANCH 48 50 ATOM 49 C LIG 1 -1.952 -2.963 -3.930 0.00 0.00 +0.006 C ATOM 50 C LIG 1 -1.127 -3.327 -3.135 0.00 0.00 -0.077 C ENDBRANCH 48 50 ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 20