REMARK Name = BDB054191 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.925 0.803 0.987 0.00 0.00 +0.162 C ATOM 2 C LIG 1 -1.051 -0.638 0.408 0.00 0.00 +0.020 C ATOM 3 C LIG 1 0.315 -1.257 0.081 0.00 0.00 +0.007 C ATOM 4 C LIG 1 0.993 -1.859 1.319 0.00 0.00 +0.023 C ATOM 5 C LIG 1 0.836 -1.044 2.609 0.00 0.00 +0.077 C ATOM 6 C LIG 1 1.836 -1.504 3.681 0.00 0.00 +0.025 C ATOM 7 C LIG 1 2.202 -0.221 4.420 0.00 0.00 +0.034 C ATOM 8 C LIG 1 2.188 0.837 3.319 0.00 0.00 +0.162 C ATOM 9 N LIG 1 1.130 0.365 2.410 0.00 0.00 -0.285 N ATOM 10 C LIG 1 0.432 1.249 1.621 0.00 0.00 +0.237 C ATOM 11 O LIG 1 0.875 2.392 1.456 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 -2.137 2.831 0.206 0.00 0.00 +0.231 C ATOM 13 N LIG 1 -1.222 1.820 -0.022 0.00 0.00 -0.302 N ATOM 14 H LIG 1 -0.494 2.065 -0.691 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 -2.947 2.796 1.128 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 C LIG 1 -1.989 4.022 -0.788 0.00 0.00 +0.140 C BRANCH 16 17 ATOM 17 N LIG 1 -1.706 3.454 -2.134 0.00 0.00 -0.309 NA ATOM 18 H LIG 1 -2.577 3.103 -2.531 0.00 0.00 +0.122 HD ATOM 19 C LIG 1 -1.102 4.425 -3.034 0.00 0.00 +0.101 C ENDBRANCH 16 17 BRANCH 16 21 ATOM 20 C LIG 1 -3.304 5.837 0.427 0.00 0.00 +0.006 C ATOM 21 C LIG 1 -3.248 4.909 -0.782 0.00 0.00 +0.025 C ENDBRANCH 16 21 ENDBRANCH 12 16 ENDBRANCH 1 13 BRANCH 8 22 ATOM 22 C LIG 1 3.576 0.973 2.651 0.00 0.00 +0.234 C ATOM 23 N LIG 1 3.625 0.512 1.357 0.00 0.00 -0.303 N ATOM 24 H LIG 1 2.726 0.402 0.909 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 4.553 1.409 3.253 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 4.756 0.745 0.478 0.00 0.00 +0.134 C BRANCH 26 27 ATOM 27 C LIG 1 4.207 0.897 -0.942 0.00 0.00 -0.023 A ATOM 28 C LIG 1 4.169 -0.164 -1.861 0.00 0.00 +0.006 A ATOM 29 C LIG 1 3.590 0.004 -3.122 0.00 0.00 +0.000 A ATOM 30 C LIG 1 3.028 1.228 -3.477 0.00 0.00 +0.000 A ATOM 31 C LIG 1 3.041 2.287 -2.572 0.00 0.00 +0.000 A ATOM 32 C LIG 1 3.624 2.123 -1.314 0.00 0.00 +0.006 A ENDBRANCH 26 27 BRANCH 26 33 ATOM 33 C LIG 1 5.856 -0.302 0.627 0.00 0.00 -0.023 A ATOM 34 C LIG 1 7.159 0.006 0.196 0.00 0.00 +0.006 A ATOM 35 C LIG 1 8.186 -0.935 0.289 0.00 0.00 +0.000 A ATOM 36 C LIG 1 7.928 -2.199 0.815 0.00 0.00 +0.000 A ATOM 37 C LIG 1 6.643 -2.524 1.243 0.00 0.00 +0.000 A ATOM 38 C LIG 1 5.613 -1.585 1.146 0.00 0.00 +0.006 A ENDBRANCH 26 33 ENDBRANCH 23 26 ENDBRANCH 8 22 BRANCH 2 39 ATOM 39 C LIG 1 -2.031 -0.707 -0.793 0.00 0.00 +0.021 C BRANCH 39 40 ATOM 40 C LIG 1 -2.467 -2.138 -1.144 0.00 0.00 +0.081 C BRANCH 40 41 ATOM 41 N LIG 1 -3.426 -2.193 -2.248 0.00 0.00 -0.312 NA ATOM 42 H LIG 1 -3.100 -1.599 -3.007 0.00 0.00 +0.122 HD BRANCH 41 43 ATOM 43 C LIG 1 -4.790 -1.792 -1.889 0.00 0.00 +0.116 C BRANCH 43 44 ATOM 44 C LIG 1 -5.457 -2.707 -0.880 0.00 0.00 -0.031 A ATOM 45 C LIG 1 -5.793 -4.046 -1.176 0.00 0.00 -0.046 A ATOM 46 C LIG 1 -5.496 -4.666 -2.515 0.00 0.00 +0.044 C ATOM 47 C LIG 1 -6.375 -4.846 -0.177 0.00 0.00 +0.003 A ATOM 48 C LIG 1 -6.631 -4.334 1.095 0.00 0.00 +0.000 A ATOM 49 C LIG 1 -6.310 -3.013 1.387 0.00 0.00 +0.000 A ATOM 50 C LIG 1 -5.724 -2.207 0.410 0.00 0.00 +0.005 A ENDBRANCH 43 44 ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 2 39 TORSDOF 13