REMARK Name = BDB057307 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.683 0.425 0.398 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -0.959 1.274 1.204 0.00 0.00 -0.288 N ATOM 3 C LIG 1 0.289 1.861 0.722 0.00 0.00 +0.162 C ATOM 4 C LIG 1 0.658 2.914 1.775 0.00 0.00 +0.033 C ATOM 5 C LIG 1 -0.655 3.193 2.497 0.00 0.00 +0.021 C ATOM 6 C LIG 1 -1.355 1.844 2.478 0.00 0.00 +0.109 C ATOM 7 O LIG 1 -1.325 0.179 -0.761 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 1.422 0.818 0.625 0.00 0.00 +0.234 C ATOM 9 N LIG 1 2.511 1.250 -0.111 0.00 0.00 -0.302 N ATOM 10 H LIG 1 2.599 2.253 -0.238 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 1.392 -0.274 1.189 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 3.783 0.526 -0.048 0.00 0.00 +0.163 C BRANCH 12 13 ATOM 13 C LIG 1 4.663 1.298 0.954 0.00 0.00 +0.231 C ATOM 14 O LIG 1 4.491 2.488 1.216 0.00 0.00 -0.274 OA ATOM 15 N LIG 1 5.687 0.603 1.527 0.00 0.00 -0.328 N ATOM 16 H LIG 1 6.315 1.104 2.142 0.00 0.00 +0.145 HD ATOM 17 H LIG 1 5.960 -0.321 1.214 0.00 0.00 +0.145 HD ENDBRANCH 12 13 BRANCH 12 18 ATOM 18 C LIG 1 4.442 0.483 -1.434 0.00 0.00 +0.067 C BRANCH 18 19 ATOM 19 C LIG 1 5.611 -0.471 -1.519 0.00 0.00 -0.045 A ATOM 20 C LIG 1 5.400 -1.857 -1.474 0.00 0.00 +0.004 A ATOM 21 C LIG 1 6.480 -2.738 -1.524 0.00 0.00 +0.000 A ATOM 22 C LIG 1 7.780 -2.244 -1.623 0.00 0.00 +0.000 A ATOM 23 C LIG 1 8.000 -0.869 -1.675 0.00 0.00 +0.000 A ATOM 24 C LIG 1 6.921 0.015 -1.625 0.00 0.00 +0.004 A ENDBRANCH 18 19 ENDBRANCH 12 18 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 1 25 ATOM 25 C LIG 1 -2.927 -0.270 0.998 0.00 0.00 +0.160 C BRANCH 25 27 ATOM 26 C LIG 1 -4.747 -0.063 -0.656 0.00 0.00 +0.230 C ATOM 27 N LIG 1 -3.702 -0.797 -0.127 0.00 0.00 -0.303 N ATOM 28 H LIG 1 -3.151 -1.321 -0.799 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 -5.218 0.929 -0.102 0.00 0.00 -0.274 OA BRANCH 26 30 ATOM 30 C LIG 1 -5.253 -0.577 -2.024 0.00 0.00 +0.137 C ATOM 31 C LIG 1 -4.558 0.242 -3.112 0.00 0.00 +0.034 C BRANCH 30 33 ATOM 32 C LIG 1 -7.331 -0.856 -3.298 0.00 0.00 +0.101 C ATOM 33 N LIG 1 -6.724 -0.488 -2.032 0.00 0.00 -0.309 NA ATOM 34 H LIG 1 -6.992 0.464 -1.769 0.00 0.00 +0.122 HD ENDBRANCH 30 33 ENDBRANCH 26 30 ENDBRANCH 25 27 BRANCH 25 35 ATOM 35 C LIG 1 -2.495 -1.398 1.940 0.00 0.00 +0.046 C BRANCH 35 36 ATOM 36 C LIG 1 -3.691 -1.990 2.684 0.00 0.00 +0.080 C BRANCH 36 37 ATOM 37 N LIG 1 -3.243 -3.001 3.638 0.00 0.00 -0.330 NA ATOM 38 H LIG 1 -2.767 -3.754 3.142 0.00 0.00 +0.118 HD ATOM 39 H LIG 1 -4.057 -3.426 4.082 0.00 0.00 +0.118 HD ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 25 35 ENDBRANCH 1 25 TORSDOF 12