REMARK Name = BDB035069 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.200 -2.957 2.230 0.00 0.00 -0.196 N ATOM 2 H LIG 1 -1.656 -2.432 2.975 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.679 -2.784 0.939 0.00 0.00 +0.192 A ATOM 4 C LIG 1 -2.874 -2.083 0.630 0.00 0.00 +0.106 A ATOM 5 C LIG 1 -2.953 -2.160 -0.746 0.00 0.00 +0.173 A ATOM 6 C LIG 1 -3.975 -1.606 -1.508 0.00 0.00 +0.055 A ATOM 7 C LIG 1 -4.983 -0.922 -0.805 0.00 0.00 -0.019 A ATOM 8 C LIG 1 -4.924 -0.822 0.601 0.00 0.00 +0.052 A ATOM 9 O LIG 1 -1.883 -2.850 -1.222 0.00 0.00 -0.353 OA ATOM 10 C LIG 1 -3.877 -1.399 1.345 0.00 0.00 +0.135 A ATOM 11 N LIG 1 -1.080 -3.242 -0.164 0.00 0.00 -0.060 NA BRANCH 10 12 ATOM 12 O LIG 1 -3.741 -1.332 2.705 0.00 0.00 -0.494 OA ATOM 13 C LIG 1 -4.863 -0.866 3.446 0.00 0.00 +0.277 C ENDBRANCH 10 12 BRANCH 7 14 ATOM 14 C LIG 1 -6.121 -0.282 -1.569 0.00 0.00 +0.178 C BRANCH 14 15 ATOM 15 N LIG 1 -5.687 0.923 -2.261 0.00 0.00 -0.267 N ATOM 16 N LIG 1 -5.380 0.875 -3.574 0.00 0.00 -0.179 NA ATOM 17 C LIG 1 -5.045 2.133 -3.867 0.00 0.00 +0.134 A ATOM 18 C LIG 1 -5.152 2.990 -2.756 0.00 0.00 +0.041 A ATOM 19 C LIG 1 -5.579 2.179 -1.730 0.00 0.00 +0.108 A ENDBRANCH 14 15 ENDBRANCH 7 14 ENDBRANCH 1 3 BRANCH 1 20 ATOM 20 S LIG 1 0.361 -3.413 2.595 0.00 0.00 +0.077 S ATOM 21 O LIG 1 0.585 -4.749 2.078 0.00 0.00 -0.150 OA ATOM 22 O LIG 1 0.559 -3.144 4.006 0.00 0.00 -0.150 OA BRANCH 20 24 ATOM 23 C LIG 1 1.246 -0.892 1.869 0.00 0.00 +0.148 A ATOM 24 C LIG 1 1.388 -2.277 1.693 0.00 0.00 +0.150 A ATOM 25 C LIG 1 2.346 -2.799 0.812 0.00 0.00 +0.034 A ATOM 26 C LIG 1 3.174 -1.936 0.097 0.00 0.00 +0.019 A ATOM 27 C LIG 1 3.044 -0.557 0.262 0.00 0.00 +0.029 A ATOM 28 C LIG 1 2.084 -0.038 1.141 0.00 0.00 +0.064 A BRANCH 23 30 ATOM 29 C LIG 1 0.237 0.925 3.049 0.00 0.00 +0.277 C ATOM 30 O LIG 1 0.271 -0.461 2.728 0.00 0.00 -0.493 OA ENDBRANCH 23 30 BRANCH 27 31 ATOM 31 C LIG 1 3.891 0.332 -0.472 0.00 0.00 -0.066 C ATOM 32 C LIG 1 4.604 1.077 -1.087 0.00 0.00 -0.091 C BRANCH 32 33 ATOM 33 C LIG 1 5.463 1.974 -1.830 0.00 0.00 +0.092 C ATOM 34 C LIG 1 6.489 2.788 -0.999 0.00 0.00 +0.101 C ATOM 35 N LIG 1 7.463 2.580 -2.104 0.00 0.00 -0.303 NA ATOM 36 C LIG 1 8.780 2.251 -1.570 0.00 0.00 +0.105 C ATOM 37 C LIG 1 6.724 1.342 -2.473 0.00 0.00 +0.101 C ENDBRANCH 32 33 ENDBRANCH 27 31 ENDBRANCH 20 24 ENDBRANCH 1 20 TORSDOF 9