REMARK Name = BDB027129 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.902 0.879 -0.325 0.00 0.00 +0.186 C ATOM 2 O LIG 1 0.572 2.038 -0.051 0.00 0.00 -0.290 OA ENDROOT BRANCH 1 7 ATOM 3 C LIG 1 -4.329 -0.373 -0.021 0.00 0.00 +0.039 A ATOM 4 C LIG 1 -3.522 -1.467 -0.368 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -2.141 -1.258 -0.472 0.00 0.00 +0.048 A ATOM 6 C LIG 1 -1.542 -0.017 -0.255 0.00 0.00 +0.010 A ATOM 7 C LIG 1 -0.123 -0.174 -0.447 0.00 0.00 +0.044 A ATOM 8 C LIG 1 0.074 -1.506 -0.772 0.00 0.00 +0.095 A ATOM 9 C LIG 1 -2.377 1.073 0.075 0.00 0.00 +0.011 A ATOM 10 N LIG 1 -1.140 -2.141 -0.793 0.00 0.00 -0.360 N ATOM 11 H LIG 1 -1.285 -3.117 -1.020 0.00 0.00 +0.165 HD ATOM 12 C LIG 1 -3.762 0.888 0.184 0.00 0.00 +0.014 A BRANCH 3 15 ATOM 13 N LIG 1 -6.494 0.236 0.934 0.00 0.00 -0.309 N ATOM 14 H LIG 1 -5.962 0.797 1.585 0.00 0.00 +0.149 HD ATOM 15 C LIG 1 -5.797 -0.602 0.090 0.00 0.00 +0.244 C ATOM 16 O LIG 1 -6.330 -1.514 -0.534 0.00 0.00 -0.270 OA BRANCH 13 17 ATOM 17 C LIG 1 -7.903 0.025 1.254 0.00 0.00 +0.135 C BRANCH 17 19 ATOM 18 C LIG 1 -10.255 0.548 0.500 0.00 0.00 +0.039 C ATOM 19 C LIG 1 -8.843 0.205 0.046 0.00 0.00 +0.128 C BRANCH 19 20 ATOM 20 O LIG 1 -8.931 -0.997 -0.719 0.00 0.00 -0.391 OA ATOM 21 H LIG 1 -8.011 -1.322 -0.843 0.00 0.00 +0.210 HD ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 13 17 ENDBRANCH 3 15 ENDBRANCH 1 7 BRANCH 1 22 ATOM 22 C LIG 1 2.412 0.551 -0.486 0.00 0.00 +0.156 C BRANCH 22 23 ATOM 23 C LIG 1 2.774 -0.039 -1.850 0.00 0.00 -0.023 A ATOM 24 C LIG 1 2.212 0.499 -3.023 0.00 0.00 +0.005 A ATOM 25 C LIG 1 2.552 -0.006 -4.280 0.00 0.00 +0.000 A ATOM 26 C LIG 1 3.474 -1.043 -4.391 0.00 0.00 +0.000 A ATOM 27 C LIG 1 4.065 -1.568 -3.245 0.00 0.00 +0.000 A ATOM 28 C LIG 1 3.725 -1.065 -1.987 0.00 0.00 +0.005 A ENDBRANCH 22 23 BRANCH 22 29 ATOM 29 N LIG 1 2.889 -0.276 0.655 0.00 0.00 -0.303 NA ATOM 30 H LIG 1 2.273 -1.081 0.756 0.00 0.00 +0.123 HD BRANCH 29 31 ATOM 31 C LIG 1 2.955 0.448 1.930 0.00 0.00 +0.086 C BRANCH 31 32 ATOM 32 C LIG 1 4.097 1.475 2.043 0.00 0.00 +0.050 C BRANCH 32 33 ATOM 33 C LIG 1 5.475 0.865 1.922 0.00 0.00 -0.046 A ATOM 34 C LIG 1 6.132 0.835 0.685 0.00 0.00 +0.005 A ATOM 35 C LIG 1 7.397 0.255 0.567 0.00 0.00 +0.019 A ATOM 36 C LIG 1 8.019 -0.303 1.687 0.00 0.00 +0.052 A ATOM 37 C LIG 1 7.370 -0.278 2.925 0.00 0.00 +0.019 A ATOM 38 C LIG 1 6.103 0.301 3.041 0.00 0.00 +0.005 A BRANCH 36 39 ATOM 39 C LIG 1 9.316 -0.902 1.567 0.00 0.00 +0.099 C ATOM 40 N LIG 1 10.365 -1.389 1.471 0.00 0.00 -0.191 NA ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 22 29 ENDBRANCH 1 22 TORSDOF 12