REMARK Name = BDB010189 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.600 -0.303 1.333 0.00 0.00 +0.149 A ATOM 2 C LIG 1 0.299 0.171 1.450 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.280 0.300 2.701 0.00 0.00 +0.185 A ATOM 4 N LIG 1 -1.556 0.771 2.620 0.00 0.00 -0.194 NA ATOM 5 C LIG 1 -1.812 0.868 1.337 0.00 0.00 +0.202 A ATOM 6 N LIG 1 0.332 -0.012 3.853 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 1.568 -0.490 3.662 0.00 0.00 +0.242 A ATOM 8 N LIG 1 -0.693 0.575 0.582 0.00 0.00 -0.303 N ATOM 9 N LIG 1 2.213 -0.648 2.481 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 N LIG 1 -2.990 1.233 0.763 0.00 0.00 -0.291 N ATOM 11 C LIG 1 -4.082 0.217 0.643 0.00 0.00 +0.063 C ATOM 12 C LIG 1 -3.871 -0.710 -0.529 0.00 0.00 -0.021 A ATOM 13 C LIG 1 -3.449 -1.975 -0.093 0.00 0.00 -0.042 A ATOM 14 C LIG 1 -3.147 -2.983 -0.994 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -3.292 -2.723 -2.357 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -3.726 -1.465 -2.801 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -3.347 -2.033 1.400 0.00 0.00 +0.038 C ATOM 18 C LIG 1 -4.016 -0.450 -1.886 0.00 0.00 +0.006 A ATOM 19 C LIG 1 -4.171 -0.804 1.812 0.00 0.00 +0.035 C ATOM 20 C LIG 1 -5.353 1.077 0.558 0.00 0.00 +0.032 C ATOM 21 C LIG 1 -5.054 2.182 1.552 0.00 0.00 +0.021 C ATOM 22 C LIG 1 -3.582 2.481 1.295 0.00 0.00 +0.109 C ENDBRANCH 5 10 BRANCH 1 23 ATOM 23 N LIG 1 2.252 -0.420 0.106 0.00 0.00 -0.324 N ATOM 24 H LIG 1 2.164 0.465 -0.386 0.00 0.00 +0.148 HD BRANCH 23 26 ATOM 25 C LIG 1 4.328 -0.395 -1.148 0.00 0.00 +0.028 C ATOM 26 C LIG 1 3.639 -0.909 0.121 0.00 0.00 +0.072 C BRANCH 26 27 ATOM 27 C LIG 1 3.662 -2.447 0.226 0.00 0.00 +0.009 C ATOM 28 C LIG 1 5.010 -3.199 0.070 0.00 0.00 +0.005 C ATOM 29 C LIG 1 4.568 -3.634 -1.338 0.00 0.00 +0.001 C ATOM 30 C LIG 1 3.117 -3.306 -0.946 0.00 0.00 +0.005 C ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 7 31 ATOM 31 C LIG 1 2.316 -0.886 4.908 0.00 0.00 +0.375 C ATOM 32 O LIG 1 1.911 -0.831 6.058 0.00 0.00 -0.242 OA BRANCH 31 33 ATOM 33 O LIG 1 3.567 -1.344 4.663 0.00 0.00 -0.475 OA ATOM 34 H LIG 1 3.912 -1.558 5.554 0.00 0.00 +0.296 HD ENDBRANCH 31 33 ENDBRANCH 7 31 BRANCH 8 35 ATOM 35 C LIG 1 -0.613 0.630 -0.870 0.00 0.00 +0.160 C BRANCH 35 36 ATOM 36 C LIG 1 0.253 1.760 -1.389 0.00 0.00 -0.028 A ATOM 37 C LIG 1 1.060 1.543 -2.517 0.00 0.00 +0.006 A ATOM 38 C LIG 1 1.857 2.567 -3.032 0.00 0.00 +0.013 A ATOM 39 C LIG 1 1.857 3.837 -2.440 0.00 0.00 +0.055 A ATOM 40 C LIG 1 1.024 4.067 -1.336 0.00 0.00 +0.013 A ATOM 41 C LIG 1 0.226 3.042 -0.820 0.00 0.00 +0.006 A BRANCH 39 42 ATOM 42 C LIG 1 2.705 4.946 -3.014 0.00 0.00 +0.417 C ATOM 43 F LIG 1 2.965 5.943 -2.123 0.00 0.00 -0.166 F ATOM 44 F LIG 1 2.119 5.544 -4.087 0.00 0.00 -0.166 F ATOM 45 F LIG 1 3.921 4.509 -3.447 0.00 0.00 -0.166 F ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 8 35 TORSDOF 9