REMARK Name = BDB043002 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.712 -1.895 1.962 0.00 0.00 +0.187 A ATOM 2 C LIG 1 -2.900 -1.373 2.497 0.00 0.00 +0.280 A ATOM 3 N LIG 1 -3.621 -2.050 3.425 0.00 0.00 -0.106 NA ATOM 4 N LIG 1 -3.195 -3.266 3.815 0.00 0.00 -0.134 NA ATOM 5 C LIG 1 -2.079 -3.758 3.249 0.00 0.00 +0.247 A ATOM 6 N LIG 1 -1.312 -3.130 2.341 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 11 ATOM 7 N LIG 1 3.237 -0.451 -0.449 0.00 0.00 -0.298 NA ATOM 8 C LIG 1 2.586 -0.956 0.809 0.00 0.00 +0.094 C ATOM 9 C LIG 1 1.226 -0.851 0.078 0.00 0.00 +0.013 C ATOM 10 C LIG 1 0.202 -1.936 0.418 0.00 0.00 +0.116 C ATOM 11 N LIG 1 -0.926 -1.212 1.030 0.00 0.00 -0.310 N ATOM 12 C LIG 1 -0.511 0.155 1.351 0.00 0.00 +0.107 C ATOM 13 C LIG 1 0.494 0.478 0.248 0.00 0.00 +0.030 C ATOM 14 C LIG 1 2.087 -1.057 -1.188 0.00 0.00 +0.094 C BRANCH 7 15 ATOM 15 C LIG 1 4.518 -1.160 -0.695 0.00 0.00 +0.059 C BRANCH 15 17 ATOM 16 C LIG 1 6.340 -1.890 -2.358 0.00 0.00 +0.009 C ATOM 17 C LIG 1 5.186 -0.900 -2.098 0.00 0.00 -0.000 C ATOM 18 C LIG 1 4.242 -0.989 -3.302 0.00 0.00 +0.009 C ENDBRANCH 15 17 BRANCH 15 19 ATOM 19 C LIG 1 5.519 -0.853 0.475 0.00 0.00 +0.020 C BRANCH 19 20 ATOM 20 C LIG 1 5.595 0.574 1.058 0.00 0.00 +0.017 C BRANCH 20 21 ATOM 21 C LIG 1 5.927 1.754 0.137 0.00 0.00 +0.084 C BRANCH 21 22 ATOM 22 N LIG 1 7.358 2.087 0.016 0.00 0.00 -0.308 NA ATOM 23 C LIG 1 8.157 1.041 -0.610 0.00 0.00 +0.104 C ATOM 24 C LIG 1 7.513 3.341 -0.730 0.00 0.00 +0.104 C ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 7 15 ENDBRANCH 1 11 BRANCH 2 25 ATOM 25 O LIG 1 -3.375 -0.156 2.023 0.00 0.00 -0.434 OA BRANCH 25 26 ATOM 26 C LIG 1 -4.495 0.347 2.638 0.00 0.00 +0.143 A ATOM 27 C LIG 1 -5.748 0.270 2.016 0.00 0.00 +0.082 A ATOM 28 C LIG 1 -6.881 0.790 2.649 0.00 0.00 +0.055 A ATOM 29 C LIG 1 -6.737 1.423 3.877 0.00 0.00 +0.124 A ATOM 30 F LIG 1 -7.815 1.936 4.484 0.00 0.00 -0.205 F ATOM 31 C LIG 1 -5.490 1.542 4.486 0.00 0.00 +0.042 A ATOM 32 C LIG 1 -4.361 1.007 3.864 0.00 0.00 +0.050 A BRANCH 27 33 ATOM 33 C LIG 1 -5.934 -0.406 0.720 0.00 0.00 +0.251 C ATOM 34 N LIG 1 -5.444 0.184 -0.465 0.00 0.00 -0.292 N ATOM 35 O LIG 1 -6.557 -1.466 0.748 0.00 0.00 -0.270 OA BRANCH 34 36 ATOM 36 C LIG 1 -5.688 -0.611 -1.697 0.00 0.00 +0.070 C ATOM 37 C LIG 1 -7.113 -0.426 -2.233 0.00 0.00 +0.028 C ATOM 38 C LIG 1 -4.665 -0.450 -2.818 0.00 0.00 +0.028 C ENDBRANCH 34 36 BRANCH 34 39 ATOM 39 C LIG 1 -4.974 1.597 -0.508 0.00 0.00 +0.070 C ATOM 40 C LIG 1 -5.870 2.521 -1.331 0.00 0.00 +0.028 C ATOM 41 C LIG 1 -3.503 1.737 -0.901 0.00 0.00 +0.028 C ENDBRANCH 34 39 ENDBRANCH 27 33 ENDBRANCH 25 26 ENDBRANCH 2 25 TORSDOF 12