REMARK Name = BDB030941 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.742 0.836 -0.049 0.00 0.00 +0.042 A ATOM 2 C LIG 1 -4.582 -0.107 1.005 0.00 0.00 +0.007 A ATOM 3 C LIG 1 -3.299 -0.691 1.144 0.00 0.00 +0.053 A ATOM 4 C LIG 1 -2.235 -0.411 0.284 0.00 0.00 +0.009 A ATOM 5 C LIG 1 -1.111 -1.187 0.709 0.00 0.00 +0.026 A ATOM 6 C LIG 1 -1.500 -1.883 1.833 0.00 0.00 +0.093 A ATOM 7 C LIG 1 -2.439 0.501 -0.766 0.00 0.00 +0.012 A ATOM 8 N LIG 1 -2.817 -1.592 2.073 0.00 0.00 -0.360 N ATOM 9 H LIG 1 -3.364 -1.992 2.824 0.00 0.00 +0.165 HD ATOM 10 C LIG 1 -3.686 1.116 -0.918 0.00 0.00 +0.024 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 0.230 -1.233 0.152 0.00 0.00 +0.090 A ATOM 12 C LIG 1 0.814 -2.390 -0.310 0.00 0.00 +0.099 A ATOM 13 C LIG 1 2.095 -2.227 -0.783 0.00 0.00 +0.129 A ATOM 14 N LIG 1 2.742 -1.047 -0.818 0.00 0.00 -0.222 NA ATOM 15 C LIG 1 2.086 0.026 -0.373 0.00 0.00 +0.216 A ATOM 16 N LIG 1 0.846 -0.029 0.117 0.00 0.00 -0.214 NA BRANCH 12 17 ATOM 17 C LIG 1 0.159 -3.720 -0.318 0.00 0.00 +0.421 C ATOM 18 F LIG 1 -1.101 -3.717 -0.830 0.00 0.00 -0.166 F ATOM 19 F LIG 1 0.070 -4.276 0.923 0.00 0.00 -0.166 F ATOM 20 F LIG 1 0.842 -4.637 -1.066 0.00 0.00 -0.166 F ENDBRANCH 12 17 BRANCH 15 21 ATOM 21 N LIG 1 2.658 1.278 -0.387 0.00 0.00 -0.309 N ATOM 22 H LIG 1 2.096 1.859 0.227 0.00 0.00 +0.149 HD BRANCH 21 23 ATOM 23 C LIG 1 4.103 1.456 -0.251 0.00 0.00 +0.087 C ATOM 24 C LIG 1 4.881 1.075 -1.530 0.00 0.00 +0.103 C ATOM 25 N LIG 1 6.327 1.241 -1.346 0.00 0.00 -0.309 NA ATOM 26 H LIG 1 6.804 1.041 -2.224 0.00 0.00 +0.123 HD ATOM 27 C LIG 1 6.880 0.419 -0.252 0.00 0.00 +0.014 C ATOM 28 C LIG 1 7.714 -0.729 -0.849 0.00 0.00 +0.027 C ATOM 29 C LIG 1 7.817 1.340 0.547 0.00 0.00 +0.027 C ATOM 30 C LIG 1 5.798 -0.184 0.681 0.00 0.00 +0.023 C ATOM 31 C LIG 1 4.680 0.804 1.016 0.00 0.00 +0.025 C ENDBRANCH 21 23 ENDBRANCH 15 21 ENDBRANCH 5 11 BRANCH 2 32 ATOM 32 C LIG 1 -5.649 -0.469 2.010 0.00 0.00 +0.098 C ATOM 33 C LIG 1 -6.021 -1.879 2.325 0.00 0.00 +0.257 C ATOM 34 F LIG 1 -5.365 -2.948 1.762 0.00 0.00 -0.205 F ATOM 35 F LIG 1 -6.324 -2.227 3.621 0.00 0.00 -0.205 F ATOM 36 C LIG 1 -6.963 -1.076 1.525 0.00 0.00 +0.090 C ENDBRANCH 2 32 BRANCH 1 38 ATOM 37 C LIG 1 -6.406 2.404 -1.082 0.00 0.00 +0.404 C ATOM 38 N LIG 1 -5.990 1.484 -0.163 0.00 0.00 -0.251 N ATOM 39 H LIG 1 -6.701 1.271 0.520 0.00 0.00 +0.158 HD ATOM 40 O LIG 1 -5.788 2.868 -2.026 0.00 0.00 -0.226 OA BRANCH 37 42 ATOM 41 C LIG 1 -8.262 3.709 -1.657 0.00 0.00 +0.282 C ATOM 42 O LIG 1 -7.688 2.745 -0.773 0.00 0.00 -0.453 OA ENDBRANCH 37 42 ENDBRANCH 1 38 TORSDOF 7