REMARK Name = BDB033345 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.963 -1.752 -0.405 0.00 0.00 -0.311 N ATOM 2 C LIG 1 1.684 -2.439 -0.500 0.00 0.00 +0.115 C ATOM 3 C LIG 1 1.015 -1.137 -0.008 0.00 0.00 +0.004 C ATOM 4 C LIG 1 -0.073 -1.297 1.062 0.00 0.00 +0.025 C ATOM 5 C LIG 1 -1.458 -1.154 0.430 0.00 0.00 +0.085 C ATOM 6 N LIG 1 -1.678 0.153 -0.213 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 -0.426 0.811 -0.627 0.00 0.00 +0.085 C ATOM 8 C LIG 1 0.585 -0.204 -1.151 0.00 0.00 +0.025 C ATOM 9 C LIG 1 2.407 -0.863 0.602 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 5.340 -2.210 -0.740 0.00 0.00 +0.186 A ATOM 11 C LIG 1 4.141 -2.484 -0.088 0.00 0.00 +0.167 A ATOM 12 N LIG 1 4.047 -3.476 0.830 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 5.156 -4.187 1.079 0.00 0.00 +0.223 A ATOM 14 N LIG 1 6.345 -4.033 0.484 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 6.398 -3.041 -0.425 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 5.559 -1.289 -1.730 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 5.597 0.822 -0.463 0.00 0.00 +0.082 A ATOM 18 C LIG 1 5.164 0.011 -1.521 0.00 0.00 +0.141 A ATOM 19 C LIG 1 4.340 0.557 -2.514 0.00 0.00 +0.050 A ATOM 20 C LIG 1 3.889 1.873 -2.408 0.00 0.00 +0.042 A ATOM 21 C LIG 1 4.261 2.639 -1.309 0.00 0.00 +0.124 A ATOM 22 F LIG 1 3.803 3.891 -1.196 0.00 0.00 -0.205 F ATOM 23 C LIG 1 5.101 2.126 -0.330 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 7.843 0.189 0.449 0.00 0.00 -0.292 N ATOM 25 C LIG 1 6.455 0.321 0.617 0.00 0.00 +0.251 C ATOM 26 O LIG 1 5.863 0.035 1.658 0.00 0.00 -0.270 OA BRANCH 24 28 ATOM 27 C LIG 1 9.663 -1.413 1.158 0.00 0.00 +0.028 C ATOM 28 C LIG 1 8.557 -0.444 1.587 0.00 0.00 +0.070 C ATOM 29 C LIG 1 9.090 0.607 2.562 0.00 0.00 +0.028 C ENDBRANCH 24 28 BRANCH 24 30 ATOM 30 C LIG 1 8.664 0.871 -0.586 0.00 0.00 +0.070 C ATOM 31 C LIG 1 8.534 0.259 -1.978 0.00 0.00 +0.028 C ATOM 32 C LIG 1 8.493 2.391 -0.613 0.00 0.00 +0.028 C ENDBRANCH 24 30 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 33 ATOM 33 C LIG 1 -2.486 1.073 0.607 0.00 0.00 +0.116 C BRANCH 33 34 ATOM 34 C LIG 1 -3.991 0.721 0.706 0.00 0.00 +0.132 C ATOM 35 O LIG 1 -4.584 1.689 1.591 0.00 0.00 -0.374 OA ATOM 36 C LIG 1 -6.013 1.648 1.575 0.00 0.00 +0.180 C ATOM 37 C LIG 1 -6.568 2.132 0.222 0.00 0.00 +0.103 C ATOM 38 C LIG 1 -5.513 1.972 -0.886 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -4.688 0.709 -0.667 0.00 0.00 +0.034 C BRANCH 37 40 ATOM 40 N LIG 1 -7.787 1.353 -0.162 0.00 0.00 -0.174 NA ATOM 41 H LIG 1 -7.978 1.438 -1.160 0.00 0.00 +0.149 HD BRANCH 40 42 ATOM 42 S LIG 1 -9.197 1.809 0.636 0.00 0.00 +0.098 S ATOM 43 O LIG 1 -9.726 2.940 -0.084 0.00 0.00 -0.141 OA ATOM 44 O LIG 1 -8.950 1.837 2.055 0.00 0.00 -0.141 OA BRANCH 42 45 ATOM 45 N LIG 1 -10.134 0.469 0.289 0.00 0.00 -0.161 NA ATOM 46 C LIG 1 -11.507 0.260 0.862 0.00 0.00 +0.147 C ATOM 47 C LIG 1 -11.901 -0.502 -0.396 0.00 0.00 +0.100 C ATOM 48 O LIG 1 -13.208 -0.402 -0.975 0.00 0.00 -0.371 OA ATOM 49 C LIG 1 -13.406 -1.827 -0.762 0.00 0.00 +0.163 C ATOM 50 C LIG 1 -11.961 -2.006 -0.275 0.00 0.00 +0.066 C ATOM 51 C LIG 1 -10.660 0.082 -1.059 0.00 0.00 +0.147 C ENDBRANCH 42 45 ENDBRANCH 40 42 ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 11