REMARK Name = BDB035569 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.922 2.280 0.399 0.00 0.00 +0.030 A ATOM 2 C LIG 1 -3.783 1.224 0.098 0.00 0.00 +0.027 A ATOM 3 C LIG 1 -3.339 -0.066 -0.265 0.00 0.00 -0.030 A ATOM 4 C LIG 1 -1.943 -0.241 -0.355 0.00 0.00 +0.028 A ATOM 5 C LIG 1 -1.028 0.794 -0.106 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -1.545 2.043 0.256 0.00 0.00 +0.046 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 0.373 0.568 -0.228 0.00 0.00 -0.263 N ATOM 8 C LIG 1 1.393 1.482 0.057 0.00 0.00 +0.251 C ATOM 9 O LIG 1 1.357 2.620 0.489 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.665 0.816 -0.248 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.951 1.312 -0.127 0.00 0.00 +0.018 A ATOM 12 C LIG 1 5.014 0.470 -0.479 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.743 -0.845 -0.933 0.00 0.00 +0.017 A ATOM 14 C LIG 1 3.428 -1.334 -1.048 0.00 0.00 +0.061 A ATOM 15 C LIG 1 2.395 -0.471 -0.697 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.918 -0.697 -0.705 0.00 0.00 +0.150 C BRANCH 14 17 ATOM 17 C LIG 1 3.142 -2.734 -1.520 0.00 0.00 +0.418 C ATOM 18 F LIG 1 2.486 -3.466 -0.578 0.00 0.00 -0.166 F ATOM 19 F LIG 1 4.251 -3.447 -1.851 0.00 0.00 -0.166 F ATOM 20 F LIG 1 2.340 -2.749 -2.621 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 6.445 0.946 -0.357 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 7.114 0.248 0.740 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 6.650 0.500 1.613 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 8.572 0.472 0.755 0.00 0.00 +0.017 C ATOM 25 C LIG 1 9.256 -0.451 -0.291 0.00 0.00 +0.022 C ATOM 26 C LIG 1 9.316 -1.563 0.775 0.00 0.00 +0.004 C ATOM 27 C LIG 1 9.158 -0.469 1.850 0.00 0.00 +0.022 C ATOM 28 C LIG 1 9.001 1.921 0.857 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 5 7 BRANCH 3 29 ATOM 29 C LIG 1 -4.401 -1.237 -0.542 0.00 0.00 +0.060 C ATOM 30 C LIG 1 -5.308 -1.033 -1.806 0.00 0.00 +0.051 C ATOM 31 C LIG 1 -5.249 -2.556 -2.049 0.00 0.00 +0.120 C ATOM 32 C LIG 1 -3.938 -2.563 -1.230 0.00 0.00 +0.051 C BRANCH 29 33 ATOM 33 C LIG 1 -5.242 -1.532 0.779 0.00 0.00 +0.144 A ATOM 34 N LIG 1 -4.766 -1.842 2.024 0.00 0.00 -0.320 N ATOM 35 C LIG 1 -3.400 -1.979 2.445 0.00 0.00 +0.151 C ATOM 36 C LIG 1 -5.861 -1.999 2.816 0.00 0.00 +0.224 A ATOM 37 N LIG 1 -6.948 -1.803 2.108 0.00 0.00 -0.138 NA ATOM 38 N LIG 1 -6.559 -1.505 0.825 0.00 0.00 -0.134 NA ENDBRANCH 29 33 BRANCH 31 39 ATOM 39 O LIG 1 -5.111 -2.986 -3.420 0.00 0.00 -0.380 OA ATOM 40 C LIG 1 -6.292 -2.908 -4.207 0.00 0.00 +0.194 C ENDBRANCH 31 39 ENDBRANCH 3 29 BRANCH 1 41 ATOM 41 N LIG 1 -3.343 3.569 0.713 0.00 0.00 -0.338 N ATOM 42 H LIG 1 -2.602 4.108 1.156 0.00 0.00 +0.147 HD BRANCH 41 43 ATOM 43 C LIG 1 -4.661 3.943 1.231 0.00 0.00 +0.090 C ATOM 44 C LIG 1 -4.999 3.208 2.529 0.00 0.00 +0.032 C BRANCH 43 46 ATOM 45 C LIG 1 -6.885 3.332 0.128 0.00 0.00 +0.006 C ATOM 46 C LIG 1 -5.672 3.904 0.114 0.00 0.00 -0.013 C ENDBRANCH 43 46 ENDBRANCH 41 43 ENDBRANCH 1 41 TORSDOF 11