REMARK Name = BDB027155 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.991 0.124 2.196 0.00 0.00 +0.156 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.784 0.156 3.503 0.00 0.00 -0.023 A ATOM 3 C LIG 1 -1.472 -0.780 4.509 0.00 0.00 +0.005 A ATOM 4 C LIG 1 -2.183 -0.812 5.711 0.00 0.00 +0.000 A ATOM 5 C LIG 1 -3.224 0.085 5.928 0.00 0.00 +0.000 A ATOM 6 C LIG 1 -3.557 1.009 4.941 0.00 0.00 +0.000 A ATOM 7 C LIG 1 -2.846 1.041 3.738 0.00 0.00 +0.005 A ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 N LIG 1 -1.619 -0.761 1.177 0.00 0.00 -0.303 NA ATOM 9 H LIG 1 -1.913 -1.614 1.654 0.00 0.00 +0.123 HD BRANCH 8 10 ATOM 10 C LIG 1 -2.784 -0.178 0.500 0.00 0.00 +0.086 C BRANCH 10 11 ATOM 11 C LIG 1 -3.352 -1.183 -0.515 0.00 0.00 +0.050 C BRANCH 11 15 ATOM 12 C LIG 1 -6.814 0.421 -2.546 0.00 0.00 +0.037 A ATOM 13 C LIG 1 -6.970 -0.375 -1.406 0.00 0.00 +0.013 A ATOM 14 C LIG 1 -5.852 -0.900 -0.753 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -4.563 -0.634 -1.231 0.00 0.00 -0.046 A ATOM 16 C LIG 1 -4.409 0.181 -2.361 0.00 0.00 +0.004 A ATOM 17 C LIG 1 -5.526 0.708 -3.015 0.00 0.00 +0.013 A BRANCH 12 21 ATOM 18 N LIG 1 -7.933 1.332 -4.517 0.00 0.00 -0.325 N ATOM 19 H LIG 1 -8.806 1.565 -4.974 0.00 0.00 +0.145 HD ATOM 20 H LIG 1 -7.171 1.025 -5.104 0.00 0.00 +0.145 HD ATOM 21 C LIG 1 -8.035 0.955 -3.206 0.00 0.00 +0.242 C ATOM 22 O LIG 1 -9.108 1.024 -2.619 0.00 0.00 -0.270 OA ENDBRANCH 12 21 ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 1 23 ATOM 23 C LIG 1 -0.571 1.502 1.621 0.00 0.00 +0.186 C ATOM 24 O LIG 1 -1.357 2.453 1.567 0.00 0.00 -0.290 OA BRANCH 23 25 ATOM 25 C LIG 1 0.808 1.688 1.138 0.00 0.00 +0.044 A ATOM 26 C LIG 1 1.775 0.753 0.628 0.00 0.00 +0.010 A ATOM 27 C LIG 1 2.937 1.473 0.339 0.00 0.00 +0.048 A ATOM 28 C LIG 1 4.103 0.880 -0.170 0.00 0.00 +0.034 A ATOM 29 C LIG 1 4.101 -0.501 -0.414 0.00 0.00 -0.013 A ATOM 30 C LIG 1 2.946 -1.242 -0.152 0.00 0.00 +0.009 A ATOM 31 N LIG 1 2.689 2.792 0.636 0.00 0.00 -0.360 N ATOM 32 H LIG 1 3.355 3.543 0.515 0.00 0.00 +0.165 HD ATOM 33 C LIG 1 1.788 -0.632 0.356 0.00 0.00 +0.011 A ATOM 34 C LIG 1 1.413 2.935 1.095 0.00 0.00 +0.095 A BRANCH 29 35 ATOM 35 C LIG 1 5.285 -1.164 -0.934 0.00 0.00 +0.020 A ATOM 36 C LIG 1 6.209 -0.594 -1.786 0.00 0.00 +0.117 A ATOM 37 N LIG 1 7.155 -1.550 -2.025 0.00 0.00 -0.269 N ATOM 38 N LIG 1 6.905 -2.717 -1.403 0.00 0.00 -0.179 NA ATOM 39 C LIG 1 5.771 -2.478 -0.739 0.00 0.00 +0.142 A BRANCH 37 40 ATOM 40 C LIG 1 8.319 -1.427 -2.885 0.00 0.00 +0.171 C BRANCH 40 41 ATOM 41 C LIG 1 9.454 -0.673 -2.205 0.00 0.00 +0.179 C BRANCH 41 42 ATOM 42 O LIG 1 9.266 0.740 -2.299 0.00 0.00 -0.393 OA ATOM 43 H LIG 1 9.469 1.008 -3.212 0.00 0.00 +0.209 HD ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 37 40 ENDBRANCH 29 35 ENDBRANCH 23 25 ENDBRANCH 1 23 TORSDOF 12