REMARK Name = BDB043400 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.676 -0.466 1.177 0.00 0.00 +0.205 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.432 0.392 0.525 0.00 0.00 +0.242 C ATOM 3 N LIG 1 -1.686 -0.179 0.584 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -1.863 -0.857 1.315 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.211 1.465 -0.031 0.00 0.00 -0.273 OA BRANCH 3 6 ATOM 6 C LIG 1 -2.884 0.478 0.069 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -3.738 1.051 1.230 0.00 0.00 +0.136 C BRANCH 7 8 ATOM 8 O LIG 1 -3.861 0.043 2.252 0.00 0.00 -0.390 OA ATOM 9 H LIG 1 -4.456 0.401 2.935 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 -3.146 2.310 1.892 0.00 0.00 +0.052 C BRANCH 10 11 ATOM 11 C LIG 1 -2.969 3.543 0.981 0.00 0.00 +0.056 C BRANCH 11 12 ATOM 12 N LIG 1 -2.423 4.626 1.811 0.00 0.00 -0.327 NA ATOM 13 H LIG 1 -2.176 5.419 1.220 0.00 0.00 +0.118 HD ATOM 14 H LIG 1 -1.543 4.317 2.224 0.00 0.00 +0.118 HD ENDBRANCH 11 12 BRANCH 11 15 ATOM 15 C LIG 1 -4.264 3.985 0.245 0.00 0.00 -0.000 C ATOM 16 C LIG 1 -3.999 5.131 -0.741 0.00 0.00 +0.009 C ATOM 17 C LIG 1 -5.405 4.375 1.191 0.00 0.00 +0.009 C ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 18 ATOM 18 C LIG 1 -3.671 -0.466 -0.872 0.00 0.00 +0.028 C BRANCH 18 19 ATOM 19 C LIG 1 -4.410 -1.685 -0.279 0.00 0.00 -0.009 C ATOM 20 C LIG 1 -5.295 -2.327 -1.360 0.00 0.00 +0.003 C ATOM 21 C LIG 1 -6.171 -3.447 -0.792 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -5.520 -4.204 0.365 0.00 0.00 +0.000 C ATOM 23 C LIG 1 -4.003 -4.172 0.272 0.00 0.00 +0.000 C ATOM 24 C LIG 1 -3.460 -2.741 0.322 0.00 0.00 +0.003 C ENDBRANCH 18 19 ENDBRANCH 6 18 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 25 ATOM 25 O LIG 1 1.921 -0.309 0.486 0.00 0.00 -0.355 OA BRANCH 25 26 ATOM 26 C LIG 1 2.175 -1.294 -0.526 0.00 0.00 +0.209 C BRANCH 26 27 ATOM 27 C LIG 1 3.702 -1.422 -0.733 0.00 0.00 +0.245 C ATOM 28 N LIG 1 4.434 -0.333 -1.204 0.00 0.00 -0.299 N ATOM 29 C LIG 1 4.024 1.067 -1.074 0.00 0.00 +0.110 C ATOM 30 C LIG 1 4.692 1.689 0.153 0.00 0.00 +0.050 C ATOM 31 C LIG 1 6.220 1.527 0.102 0.00 0.00 +0.124 C ATOM 32 C LIG 1 6.608 0.062 -0.155 0.00 0.00 +0.050 C ATOM 33 C LIG 1 5.875 -0.494 -1.375 0.00 0.00 +0.110 C ATOM 34 O LIG 1 4.248 -2.508 -0.506 0.00 0.00 -0.273 OA BRANCH 31 35 ATOM 35 O LIG 1 6.779 2.310 -0.960 0.00 0.00 -0.351 OA BRANCH 35 36 ATOM 36 C LIG 1 7.026 3.661 -0.593 0.00 0.00 +0.322 C BRANCH 36 37 ATOM 37 O LIG 1 7.489 4.415 -1.708 0.00 0.00 -0.357 OA ATOM 38 C LIG 1 8.770 3.982 -2.144 0.00 0.00 +0.196 C ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 26 27 BRANCH 26 39 ATOM 39 C LIG 1 1.451 -1.014 -1.855 0.00 0.00 +0.076 C BRANCH 39 40 ATOM 40 C LIG 1 1.325 -2.243 -2.727 0.00 0.00 -0.044 A ATOM 41 C LIG 1 0.185 -3.055 -2.648 0.00 0.00 +0.004 A ATOM 42 C LIG 1 0.076 -4.198 -3.443 0.00 0.00 +0.000 A ATOM 43 C LIG 1 1.105 -4.541 -4.319 0.00 0.00 +0.000 A ATOM 44 C LIG 1 2.243 -3.741 -4.401 0.00 0.00 +0.000 A ATOM 45 C LIG 1 2.354 -2.597 -3.609 0.00 0.00 +0.004 A ENDBRANCH 39 40 ENDBRANCH 26 39 ENDBRANCH 25 26 ENDBRANCH 1 25 BRANCH 1 46 ATOM 46 C LIG 1 0.923 0.007 2.618 0.00 0.00 +0.041 C BRANCH 46 47 ATOM 47 C LIG 1 -0.175 -0.328 3.632 0.00 0.00 +0.003 C BRANCH 47 49 ATOM 48 C LIG 1 0.724 -2.633 4.259 0.00 0.00 +0.004 C ATOM 49 C LIG 1 -0.481 -1.816 3.819 0.00 0.00 -0.003 C ENDBRANCH 47 49 ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 21