REMARK Name = BDB035522 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.500 0.058 1.206 0.00 0.00 -0.263 N ATOM 2 C LIG 1 0.345 0.090 1.993 0.00 0.00 +0.251 C ATOM 3 O LIG 1 0.175 0.385 3.162 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -0.771 -0.322 1.132 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -2.110 -0.443 1.456 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -2.994 -0.854 0.449 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -2.493 -1.132 -0.847 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -1.127 -1.002 -1.160 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -0.276 -0.592 -0.138 0.00 0.00 -0.006 A ATOM 10 C LIG 1 1.202 -0.368 -0.157 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 5.241 0.588 1.079 0.00 0.00 -0.032 A ATOM 12 C LIG 1 3.897 0.303 0.724 0.00 0.00 +0.028 A ATOM 13 C LIG 1 2.821 0.373 1.628 0.00 0.00 +0.037 A ATOM 14 C LIG 1 3.107 0.754 2.939 0.00 0.00 +0.023 A ATOM 15 C LIG 1 4.415 1.044 3.332 0.00 0.00 +0.002 A ATOM 16 C LIG 1 5.462 0.957 2.416 0.00 0.00 +0.005 A BRANCH 11 19 ATOM 17 C LIG 1 7.844 1.598 -1.207 0.00 0.00 +0.120 C ATOM 18 C LIG 1 7.787 1.171 0.274 0.00 0.00 +0.051 C ATOM 19 C LIG 1 6.416 0.469 -0.010 0.00 0.00 +0.060 C ATOM 20 C LIG 1 6.310 1.435 -1.243 0.00 0.00 +0.051 C BRANCH 19 21 ATOM 21 C LIG 1 6.535 -1.050 -0.466 0.00 0.00 +0.144 A ATOM 22 N LIG 1 7.178 -2.080 0.164 0.00 0.00 -0.320 N ATOM 23 C LIG 1 7.922 -2.051 1.391 0.00 0.00 +0.151 C ATOM 24 C LIG 1 6.947 -3.186 -0.596 0.00 0.00 +0.224 A ATOM 25 N LIG 1 6.191 -2.869 -1.619 0.00 0.00 -0.138 NA ATOM 26 N LIG 1 5.922 -1.525 -1.534 0.00 0.00 -0.134 NA ENDBRANCH 19 21 BRANCH 17 28 ATOM 27 C LIG 1 8.546 0.944 -3.444 0.00 0.00 +0.194 C ATOM 28 O LIG 1 8.643 0.733 -2.042 0.00 0.00 -0.380 OA ENDBRANCH 17 28 ENDBRANCH 11 19 ENDBRANCH 1 13 BRANCH 8 29 ATOM 29 C LIG 1 -0.601 -1.294 -2.540 0.00 0.00 +0.418 C ATOM 30 F LIG 1 0.062 -0.231 -3.073 0.00 0.00 -0.166 F ATOM 31 F LIG 1 0.286 -2.326 -2.542 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -1.567 -1.625 -3.439 0.00 0.00 -0.166 F ENDBRANCH 8 29 BRANCH 6 33 ATOM 33 C LIG 1 -4.474 -1.011 0.744 0.00 0.00 +0.120 C BRANCH 33 34 ATOM 34 N LIG 1 -5.312 -0.168 -0.112 0.00 0.00 -0.293 NA ATOM 35 C LIG 1 -6.725 -0.626 -0.212 0.00 0.00 +0.074 C ATOM 36 C LIG 1 -7.545 0.343 -1.124 0.00 0.00 +0.103 C ATOM 37 N LIG 1 -7.480 1.751 -0.696 0.00 0.00 -0.303 NA ATOM 38 C LIG 1 -8.265 2.603 -1.587 0.00 0.00 +0.105 C ATOM 39 C LIG 1 -6.069 2.173 -0.685 0.00 0.00 +0.099 C ATOM 40 C LIG 1 -5.187 1.266 0.201 0.00 0.00 +0.100 C BRANCH 35 41 ATOM 41 C LIG 1 -7.452 -1.031 1.120 0.00 0.00 +0.001 C ATOM 42 C LIG 1 -7.680 0.084 2.140 0.00 0.00 +0.009 C ATOM 43 C LIG 1 -8.794 -1.726 0.838 0.00 0.00 +0.009 C ENDBRANCH 35 41 ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 8