REMARK Name = BDB034217 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.269 -0.269 2.301 0.00 0.00 -0.484 OA ENDROOT BRANCH 1 8 ATOM 2 N LIG 1 4.510 1.652 -0.574 0.00 0.00 -0.282 N ATOM 3 C LIG 1 4.713 0.368 -0.099 0.00 0.00 +0.248 C ATOM 4 O LIG 1 5.682 -0.348 -0.243 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 3.489 -0.021 0.608 0.00 0.00 +0.045 A ATOM 6 C LIG 1 3.207 -1.180 1.306 0.00 0.00 +0.017 A ATOM 7 C LIG 1 1.940 -1.295 1.893 0.00 0.00 +0.049 A ATOM 8 C LIG 1 0.988 -0.265 1.760 0.00 0.00 +0.156 A ATOM 9 C LIG 1 1.326 0.896 1.045 0.00 0.00 +0.170 A ATOM 10 F LIG 1 0.444 1.897 0.910 0.00 0.00 -0.201 F ATOM 11 C LIG 1 2.571 1.010 0.470 0.00 0.00 +0.021 A ATOM 12 C LIG 1 3.145 2.112 -0.343 0.00 0.00 +0.147 C BRANCH 2 19 ATOM 13 O LIG 1 8.842 0.540 -2.946 0.00 0.00 -0.275 OA ATOM 14 C LIG 1 7.847 1.087 -2.474 0.00 0.00 +0.219 C ATOM 15 N LIG 1 6.695 1.187 -3.209 0.00 0.00 -0.255 N ATOM 16 H LIG 1 6.715 0.722 -4.105 0.00 0.00 +0.158 HD ATOM 17 C LIG 1 5.480 1.692 -2.824 0.00 0.00 +0.240 C ATOM 18 O LIG 1 4.486 1.548 -3.538 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 5.410 2.381 -1.462 0.00 0.00 +0.163 C ATOM 20 C LIG 1 6.779 2.722 -0.879 0.00 0.00 +0.041 C ATOM 21 C LIG 1 7.830 1.644 -1.073 0.00 0.00 +0.098 C ENDBRANCH 2 19 ENDBRANCH 1 8 BRANCH 1 22 ATOM 22 C LIG 1 -0.843 -1.508 2.742 0.00 0.00 +0.191 C ATOM 23 C LIG 1 -2.383 -1.541 2.413 0.00 0.00 +0.097 C ATOM 24 C LIG 1 -2.989 -2.800 3.089 0.00 0.00 +0.022 C ATOM 25 C LIG 1 -2.722 -2.857 4.590 0.00 0.00 +0.002 C ATOM 26 C LIG 1 -1.234 -2.811 4.888 0.00 0.00 +0.004 C ATOM 27 C LIG 1 -0.599 -1.584 4.257 0.00 0.00 +0.046 C BRANCH 23 28 ATOM 28 N LIG 1 -2.617 -1.622 0.943 0.00 0.00 -0.295 NA ATOM 29 C LIG 1 -4.052 -1.573 0.570 0.00 0.00 +0.094 C ATOM 30 C LIG 1 -3.934 -0.074 0.242 0.00 0.00 +0.047 C ATOM 31 C LIG 1 -2.414 -0.318 0.262 0.00 0.00 +0.094 C BRANCH 30 32 ATOM 32 C LIG 1 -4.617 0.500 -1.073 0.00 0.00 -0.038 A ATOM 33 C LIG 1 -4.443 -0.090 -2.342 0.00 0.00 +0.049 A ATOM 34 C LIG 1 -5.039 0.419 -3.504 0.00 0.00 +0.127 A ATOM 35 C LIG 1 -5.858 1.540 -3.414 0.00 0.00 +0.046 A ATOM 36 C LIG 1 -6.054 2.154 -2.178 0.00 0.00 +0.004 A ATOM 37 C LIG 1 -5.439 1.642 -1.033 0.00 0.00 +0.004 A BRANCH 34 38 ATOM 38 O LIG 1 -4.764 -0.283 -4.644 0.00 0.00 -0.434 OA BRANCH 38 39 ATOM 39 C LIG 1 -4.998 0.393 -5.867 0.00 0.00 +0.541 C ATOM 40 F LIG 1 -4.449 -0.357 -6.856 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -6.332 0.431 -6.108 0.00 0.00 -0.166 F ENDBRANCH 38 39 ENDBRANCH 34 38 ENDBRANCH 30 32 ENDBRANCH 23 28 ENDBRANCH 1 22 TORSDOF 7