REMARK Name = BDB054000 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.678 -1.193 -1.546 0.00 0.00 +0.240 C ATOM 2 N LIG 1 -5.383 -2.150 -0.577 0.00 0.00 -0.280 N ATOM 3 C LIG 1 -5.680 -1.975 0.863 0.00 0.00 +0.189 C ATOM 4 C LIG 1 -4.660 -1.006 1.474 0.00 0.00 +0.069 C ATOM 5 C LIG 1 -3.243 -1.385 1.084 0.00 0.00 -0.040 A ATOM 6 C LIG 1 -2.995 -2.242 -0.014 0.00 0.00 -0.023 A ATOM 7 C LIG 1 -1.671 -2.552 -0.367 0.00 0.00 +0.051 A ATOM 8 C LIG 1 -0.602 -2.000 0.339 0.00 0.00 +0.121 A ATOM 9 C LIG 1 -0.856 -1.155 1.420 0.00 0.00 +0.046 A ATOM 10 C LIG 1 -2.164 -0.840 1.789 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -4.139 -2.881 -0.786 0.00 0.00 +0.144 C ATOM 12 O LIG 1 -5.051 -1.056 -2.593 0.00 0.00 -0.271 OA ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 -6.619 1.024 -1.252 0.00 0.00 +0.005 C ATOM 14 C LIG 1 -6.823 -0.300 -1.270 0.00 0.00 +0.067 C BRANCH 13 17 ATOM 15 C LIG 1 -8.547 4.295 -0.670 0.00 0.00 +0.035 C ATOM 16 C LIG 1 -7.470 3.295 -0.944 0.00 0.00 -0.030 C ATOM 17 C LIG 1 -7.675 1.970 -0.978 0.00 0.00 -0.004 C ENDBRANCH 13 17 ENDBRANCH 1 14 BRANCH 3 18 ATOM 18 C LIG 1 -7.157 -1.782 1.243 0.00 0.00 +0.326 C ATOM 19 O LIG 1 -8.034 -2.568 0.904 0.00 0.00 -0.249 OA BRANCH 18 20 ATOM 20 O LIG 1 -7.467 -0.674 1.951 0.00 0.00 -0.479 OA ATOM 21 H LIG 1 -6.765 -0.017 2.101 0.00 0.00 +0.295 HD ENDBRANCH 18 20 ENDBRANCH 3 18 BRANCH 8 22 ATOM 22 O LIG 1 0.723 -2.223 0.087 0.00 0.00 -0.492 OA BRANCH 22 23 ATOM 23 C LIG 1 1.053 -2.776 -1.189 0.00 0.00 +0.235 C BRANCH 23 24 ATOM 24 C LIG 1 2.568 -2.721 -1.388 0.00 0.00 +0.100 C BRANCH 24 25 ATOM 25 C LIG 1 3.092 -1.340 -1.579 0.00 0.00 +0.086 A ATOM 26 C LIG 1 2.876 -0.441 -2.597 0.00 0.00 +0.126 A ATOM 27 C LIG 1 2.086 -0.436 -3.839 0.00 0.00 +0.088 C ATOM 28 O LIG 1 3.588 0.687 -2.315 0.00 0.00 -0.441 OA ATOM 29 C LIG 1 4.236 0.432 -1.120 0.00 0.00 +0.220 A ATOM 30 N LIG 1 3.962 -0.785 -0.667 0.00 0.00 -0.214 NA BRANCH 29 31 ATOM 31 C LIG 1 5.081 1.404 -0.515 0.00 0.00 +0.063 C ATOM 32 C LIG 1 5.716 1.165 0.643 0.00 0.00 -0.021 C BRANCH 32 33 ATOM 33 C LIG 1 6.613 2.161 1.328 0.00 0.00 +0.033 C BRANCH 33 34 ATOM 34 C LIG 1 8.111 1.760 1.412 0.00 0.00 -0.034 C ATOM 35 C LIG 1 8.713 1.581 0.007 0.00 0.00 +0.011 C ATOM 36 C LIG 1 8.298 0.460 2.212 0.00 0.00 +0.011 C ATOM 37 C LIG 1 8.873 2.890 2.131 0.00 0.00 +0.011 C ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 29 31 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 8 22 TORSDOF 11