REMARK Name = BDB033314 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.018 -1.853 0.615 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -1.772 -0.570 0.010 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.280 -0.978 -0.055 0.00 0.00 +0.004 C ATOM 4 C LIG 1 0.716 0.104 0.345 0.00 0.00 +0.025 C ATOM 5 C LIG 1 2.123 -0.500 0.434 0.00 0.00 +0.085 C ATOM 6 N LIG 1 2.531 -1.132 -0.833 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 1.561 -2.159 -1.261 0.00 0.00 +0.085 C ATOM 8 C LIG 1 0.143 -1.605 -1.387 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -0.660 -1.966 1.076 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -4.446 -1.926 0.991 0.00 0.00 +0.280 A ATOM 11 C LIG 1 -3.140 -2.183 1.410 0.00 0.00 +0.187 A ATOM 12 N LIG 1 -2.919 -2.823 2.583 0.00 0.00 -0.214 NA ATOM 13 C LIG 1 -4.014 -3.138 3.292 0.00 0.00 +0.247 A ATOM 14 N LIG 1 -5.287 -2.885 2.931 0.00 0.00 -0.134 NA ATOM 15 N LIG 1 -5.510 -2.263 1.755 0.00 0.00 -0.106 NA BRANCH 10 16 ATOM 16 O LIG 1 -4.682 -1.288 -0.215 0.00 0.00 -0.434 OA BRANCH 16 18 ATOM 17 C LIG 1 -6.939 -1.446 -1.074 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -5.619 -1.911 -1.006 0.00 0.00 +0.143 A ATOM 19 C LIG 1 -5.214 -2.989 -1.800 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -6.144 -3.626 -2.623 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -7.465 -3.189 -2.638 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -8.355 -3.824 -3.409 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -7.876 -2.106 -1.872 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -6.856 0.960 -0.462 0.00 0.00 -0.290 N ATOM 25 C LIG 1 -7.400 -0.310 -0.259 0.00 0.00 +0.251 C ATOM 26 O LIG 1 -8.259 -0.531 0.592 0.00 0.00 -0.270 OA BRANCH 24 28 ATOM 27 C LIG 1 -4.796 2.098 -1.316 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -6.091 1.363 -1.663 0.00 0.00 +0.070 C ATOM 29 C LIG 1 -6.958 2.183 -2.621 0.00 0.00 +0.028 C ENDBRANCH 24 28 BRANCH 24 30 ATOM 30 C LIG 1 -7.279 1.993 0.502 0.00 0.00 +0.180 C BRANCH 30 31 ATOM 31 C LIG 1 -6.665 1.824 1.891 0.00 0.00 +0.358 C ATOM 32 F LIG 1 -5.333 2.090 1.826 0.00 0.00 -0.208 F ATOM 33 F LIG 1 -7.192 2.756 2.732 0.00 0.00 -0.208 F ENDBRANCH 30 31 ENDBRANCH 24 30 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 34 ATOM 34 C LIG 1 3.872 -1.764 -0.735 0.00 0.00 +0.116 C BRANCH 34 35 ATOM 35 C LIG 1 5.043 -0.829 -0.340 0.00 0.00 +0.132 C ATOM 36 O LIG 1 5.040 -0.614 1.076 0.00 0.00 -0.374 OA ATOM 37 C LIG 1 5.934 0.433 1.467 0.00 0.00 +0.180 C ATOM 38 C LIG 1 7.314 0.369 0.780 0.00 0.00 +0.103 C ATOM 39 C LIG 1 7.550 -1.010 0.170 0.00 0.00 +0.025 C ATOM 40 C LIG 1 6.387 -1.476 -0.715 0.00 0.00 +0.034 C BRANCH 38 41 ATOM 41 N LIG 1 7.396 1.410 -0.286 0.00 0.00 -0.174 NA ATOM 42 H LIG 1 7.131 1.084 -1.215 0.00 0.00 +0.149 HD BRANCH 41 43 ATOM 43 S LIG 1 8.835 2.259 -0.427 0.00 0.00 +0.097 S ATOM 44 O LIG 1 8.845 2.787 -1.772 0.00 0.00 -0.141 OA ATOM 45 O LIG 1 9.905 1.430 0.075 0.00 0.00 -0.141 OA BRANCH 43 46 ATOM 46 N LIG 1 8.566 3.503 0.631 0.00 0.00 -0.167 NA ATOM 47 C LIG 1 8.455 3.490 2.106 0.00 0.00 +0.112 C ATOM 48 C LIG 1 7.750 4.858 2.046 0.00 0.00 +0.034 C ATOM 49 C LIG 1 7.505 4.535 0.561 0.00 0.00 +0.112 C ENDBRANCH 43 46 ENDBRANCH 41 43 ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 12