REMARK Name = BDB031135 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.707 -0.482 -0.856 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -1.598 -1.005 -0.237 0.00 0.00 -0.287 N ATOM 3 C LIG 1 -1.026 -0.689 1.070 0.00 0.00 +0.145 C ATOM 4 C LIG 1 -0.367 -2.013 1.457 0.00 0.00 +0.063 C ATOM 5 C LIG 1 0.195 -2.538 0.132 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -0.777 -1.996 -0.924 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -2.927 -0.685 -2.056 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -0.008 0.416 0.935 0.00 0.00 +0.129 A ATOM 9 N LIG 1 -0.341 1.728 0.701 0.00 0.00 -0.346 N ATOM 10 H LIG 1 -1.275 2.109 0.567 0.00 0.00 +0.167 HD ATOM 11 C LIG 1 0.819 2.447 0.625 0.00 0.00 +0.117 A ATOM 12 C LIG 1 1.848 1.550 0.831 0.00 0.00 +0.143 A ATOM 13 N LIG 1 1.305 0.289 1.021 0.00 0.00 -0.226 NA BRANCH 12 14 ATOM 14 C LIG 1 3.282 1.895 0.796 0.00 0.00 +0.266 C ATOM 15 N LIG 1 4.233 0.952 1.210 0.00 0.00 -0.295 N ATOM 16 C LIG 1 3.903 -0.366 1.727 0.00 0.00 +0.132 C ATOM 17 O LIG 1 3.632 3.007 0.392 0.00 0.00 -0.268 OA BRANCH 15 18 ATOM 18 C LIG 1 5.634 1.211 0.897 0.00 0.00 +0.143 C BRANCH 18 19 ATOM 19 C LIG 1 6.090 0.468 -0.338 0.00 0.00 -0.029 A ATOM 20 C LIG 1 5.696 0.904 -1.612 0.00 0.00 +0.025 A ATOM 21 C LIG 1 6.103 0.209 -2.750 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 5.613 0.752 -4.307 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 6.904 -0.925 -2.636 0.00 0.00 +0.020 A ATOM 24 C LIG 1 7.301 -1.368 -1.374 0.00 0.00 +0.002 A ATOM 25 C LIG 1 6.895 -0.677 -0.231 0.00 0.00 +0.005 A ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 12 14 ENDBRANCH 3 8 BRANCH 5 26 ATOM 26 O LIG 1 0.218 -3.960 0.146 0.00 0.00 -0.390 OA ATOM 27 H LIG 1 0.889 -4.230 0.796 0.00 0.00 +0.210 HD ENDBRANCH 5 26 BRANCH 1 28 ATOM 28 C LIG 1 -3.734 0.320 -0.016 0.00 0.00 +0.164 C BRANCH 28 31 ATOM 29 C LIG 1 -3.970 3.580 -1.945 0.00 0.00 +0.109 C ATOM 30 C LIG 1 -3.551 2.634 -0.854 0.00 0.00 +0.211 C ATOM 31 N LIG 1 -4.182 1.414 -0.884 0.00 0.00 -0.304 N ATOM 32 H LIG 1 -4.527 1.118 -1.793 0.00 0.00 +0.149 HD ATOM 33 O LIG 1 -2.705 2.927 -0.013 0.00 0.00 -0.276 OA ENDBRANCH 28 31 BRANCH 28 34 ATOM 34 C LIG 1 -4.933 -0.550 0.486 0.00 0.00 -0.011 C ATOM 35 C LIG 1 -4.444 -1.677 1.417 0.00 0.00 +0.013 C ATOM 36 C LIG 1 -5.729 -1.191 -0.667 0.00 0.00 +0.013 C ATOM 37 C LIG 1 -5.897 0.341 1.301 0.00 0.00 +0.013 C ENDBRANCH 28 34 ENDBRANCH 1 28 TORSDOF 8