REMARK Name = BDB010080 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.365 2.182 -0.280 0.00 0.00 +0.144 A ATOM 2 N LIG 1 -1.518 1.144 0.080 0.00 0.00 -0.315 N ATOM 3 C LIG 1 -0.326 1.308 -0.595 0.00 0.00 +0.129 A ATOM 4 C LIG 1 -0.505 2.482 -1.305 0.00 0.00 +0.184 A ATOM 5 N LIG 1 0.432 3.047 -2.076 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 1.581 2.360 -2.075 0.00 0.00 +0.242 A ATOM 7 N LIG 1 1.847 1.205 -1.413 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 0.890 0.630 -0.662 0.00 0.00 +0.149 A ATOM 9 N LIG 1 -1.750 3.001 -1.112 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 -5.598 5.187 2.041 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -5.303 3.883 1.360 0.00 0.00 -0.050 A ATOM 12 C LIG 1 -4.023 3.630 0.847 0.00 0.00 +0.015 A ATOM 13 C LIG 1 -3.718 2.405 0.236 0.00 0.00 +0.018 A ATOM 14 C LIG 1 -4.723 1.438 0.118 0.00 0.00 +0.011 A ATOM 15 C LIG 1 -5.996 1.676 0.640 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -6.280 2.888 1.270 0.00 0.00 +0.003 A ENDBRANCH 1 13 BRANCH 6 17 ATOM 17 C LIG 1 2.685 2.951 -2.914 0.00 0.00 +0.375 C ATOM 18 O LIG 1 2.647 3.995 -3.545 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 3.812 2.202 -2.939 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 4.418 2.715 -3.511 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 6 17 BRANCH 8 21 ATOM 21 N LIG 1 1.115 -0.559 0.013 0.00 0.00 -0.324 N ATOM 22 H LIG 1 0.293 -1.153 0.008 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 2.345 -1.348 -0.168 0.00 0.00 +0.072 C ATOM 24 C LIG 1 2.431 -1.939 -1.575 0.00 0.00 +0.028 C BRANCH 23 25 ATOM 25 C LIG 1 3.605 -0.622 0.397 0.00 0.00 +0.009 C ATOM 26 C LIG 1 4.653 -0.160 -0.641 0.00 0.00 +0.005 C ATOM 27 C LIG 1 5.893 -1.046 -0.676 0.00 0.00 +0.000 C ATOM 28 C LIG 1 6.606 -1.082 0.675 0.00 0.00 +0.000 C ATOM 29 C LIG 1 5.649 -0.992 1.864 0.00 0.00 +0.000 C ATOM 30 C LIG 1 4.256 -1.491 1.503 0.00 0.00 +0.005 C ENDBRANCH 23 25 ENDBRANCH 21 23 ENDBRANCH 8 21 BRANCH 2 31 ATOM 31 C LIG 1 -1.780 0.159 1.123 0.00 0.00 +0.159 C BRANCH 31 32 ATOM 32 C LIG 1 -2.127 -1.227 0.615 0.00 0.00 -0.028 A ATOM 33 C LIG 1 -2.441 -1.517 -0.722 0.00 0.00 +0.006 A ATOM 34 C LIG 1 -2.748 -2.823 -1.118 0.00 0.00 +0.013 A ATOM 35 C LIG 1 -2.755 -3.871 -0.188 0.00 0.00 +0.055 A ATOM 36 C LIG 1 -2.453 -3.584 1.151 0.00 0.00 +0.013 A ATOM 37 C LIG 1 -2.145 -2.280 1.545 0.00 0.00 +0.006 A BRANCH 35 38 ATOM 38 C LIG 1 -3.094 -5.284 -0.599 0.00 0.00 +0.417 C ATOM 39 F LIG 1 -3.263 -5.434 -1.942 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -4.244 -5.730 -0.024 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -2.127 -6.175 -0.243 0.00 0.00 -0.166 F ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 9