REMARK Name = BDB033180 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.003 -0.816 -0.024 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -0.585 -0.895 0.203 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.824 -0.058 1.488 0.00 0.00 +0.004 C ATOM 4 C LIG 1 -0.041 -0.531 2.713 0.00 0.00 +0.025 C ATOM 5 C LIG 1 1.415 -0.067 2.591 0.00 0.00 +0.085 C ATOM 6 N LIG 1 1.486 1.393 2.467 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 0.751 1.878 1.287 0.00 0.00 +0.085 C ATOM 8 C LIG 1 -0.722 1.465 1.344 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -2.270 -0.594 1.379 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -4.096 -1.548 -1.024 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -2.734 -1.735 -0.813 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -2.077 -2.770 -1.384 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -2.806 -3.627 -2.117 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -4.127 -3.556 -2.340 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -4.748 -2.507 -1.772 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -4.819 -0.513 -0.502 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -5.421 1.775 -0.452 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -4.687 0.743 -1.062 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -3.903 1.049 -2.182 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -3.838 2.365 -2.656 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -4.550 3.372 -2.012 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -4.478 4.627 -2.474 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -5.340 3.094 -0.907 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -7.562 0.998 0.526 0.00 0.00 -0.295 N ATOM 25 C LIG 1 -6.268 1.499 0.722 0.00 0.00 +0.250 C ATOM 26 O LIG 1 -5.778 1.745 1.822 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 -8.320 0.609 1.733 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -8.109 -0.876 2.039 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -9.808 0.957 1.674 0.00 0.00 +0.028 C ENDBRANCH 24 27 BRANCH 24 31 ATOM 30 C LIG 1 -8.793 1.870 -1.458 0.00 0.00 +0.024 C ATOM 31 C LIG 1 -8.120 0.675 -0.798 0.00 0.00 +0.105 C ENDBRANCH 24 31 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 32 ATOM 32 C LIG 1 2.867 1.917 2.513 0.00 0.00 +0.116 C BRANCH 32 33 ATOM 33 C LIG 1 3.966 1.252 1.634 0.00 0.00 +0.132 C ATOM 34 O LIG 1 3.539 1.186 0.268 0.00 0.00 -0.374 OA ATOM 35 C LIG 1 4.535 1.399 -0.735 0.00 0.00 +0.180 C ATOM 36 C LIG 1 5.893 0.784 -0.376 0.00 0.00 +0.102 C ATOM 37 C LIG 1 6.397 1.323 0.970 0.00 0.00 +0.025 C ATOM 38 C LIG 1 5.293 1.998 1.785 0.00 0.00 +0.034 C BRANCH 36 39 ATOM 39 N LIG 1 5.760 -0.687 -0.271 0.00 0.00 -0.185 NA ATOM 40 H LIG 1 4.986 -1.048 0.288 0.00 0.00 +0.148 HD BRANCH 39 41 ATOM 41 S LIG 1 6.049 -1.631 -1.630 0.00 0.00 +0.059 S ATOM 42 O LIG 1 5.537 -2.950 -1.329 0.00 0.00 -0.153 OA ATOM 43 O LIG 1 5.620 -0.893 -2.797 0.00 0.00 -0.153 OA BRANCH 41 44 ATOM 44 C LIG 1 7.822 -1.735 -1.637 0.00 0.00 +0.105 A ATOM 45 C LIG 1 8.556 -1.013 -2.579 0.00 0.00 +0.029 A ATOM 46 C LIG 1 9.946 -1.134 -2.607 0.00 0.00 +0.005 A ATOM 47 C LIG 1 10.606 -1.978 -1.701 0.00 0.00 -0.050 A ATOM 48 C LIG 1 12.092 -2.155 -1.782 0.00 0.00 +0.044 C ATOM 49 C LIG 1 9.853 -2.713 -0.775 0.00 0.00 +0.005 A ATOM 50 C LIG 1 8.462 -2.593 -0.738 0.00 0.00 +0.029 A ENDBRANCH 41 44 ENDBRANCH 39 41 ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 11