REMARK Name = BDB025556 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.628 -0.626 0.203 0.00 0.00 +0.241 C ATOM 2 N LIG 1 -2.251 0.424 -0.613 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -1.321 0.188 -1.716 0.00 0.00 +0.164 C ATOM 4 C LIG 1 -1.430 1.428 -2.615 0.00 0.00 +0.065 C ATOM 5 C LIG 1 -2.652 2.177 -2.087 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -2.695 1.810 -0.608 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -2.115 -1.736 0.045 0.00 0.00 -0.273 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 0.123 0.054 -1.195 0.00 0.00 +0.234 C ATOM 9 N LIG 1 0.988 -0.540 -2.086 0.00 0.00 -0.302 N ATOM 10 H LIG 1 0.617 -1.068 -2.873 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 0.499 0.515 -0.118 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 2.375 -0.831 -1.718 0.00 0.00 +0.163 C BRANCH 12 13 ATOM 13 C LIG 1 2.848 -1.966 -2.645 0.00 0.00 +0.231 C ATOM 14 O LIG 1 2.229 -2.303 -3.654 0.00 0.00 -0.274 OA ATOM 15 N LIG 1 4.003 -2.601 -2.300 0.00 0.00 -0.328 N ATOM 16 H LIG 1 4.548 -2.355 -1.483 0.00 0.00 +0.145 HD ATOM 17 H LIG 1 4.329 -3.355 -2.890 0.00 0.00 +0.145 HD ENDBRANCH 12 13 BRANCH 12 18 ATOM 18 C LIG 1 3.259 0.419 -1.865 0.00 0.00 +0.067 C BRANCH 18 19 ATOM 19 C LIG 1 4.568 0.330 -1.116 0.00 0.00 -0.045 A ATOM 20 C LIG 1 4.583 0.324 0.284 0.00 0.00 +0.004 A ATOM 21 C LIG 1 5.791 0.221 0.980 0.00 0.00 +0.009 A ATOM 22 C LIG 1 7.015 0.128 0.299 0.00 0.00 -0.018 A ATOM 23 C LIG 1 6.989 0.146 -1.104 0.00 0.00 +0.009 A ATOM 24 C LIG 1 5.783 0.249 -1.804 0.00 0.00 +0.004 A BRANCH 22 25 ATOM 25 C LIG 1 8.287 0.022 1.034 0.00 0.00 -0.018 A ATOM 26 C LIG 1 9.200 -1.010 0.759 0.00 0.00 +0.008 A ATOM 27 C LIG 1 10.406 -1.111 1.457 0.00 0.00 +0.001 A ATOM 28 C LIG 1 10.722 -0.180 2.443 0.00 0.00 +0.000 A ATOM 29 C LIG 1 9.832 0.851 2.732 0.00 0.00 +0.001 A ATOM 30 C LIG 1 8.625 0.950 2.034 0.00 0.00 +0.008 A ENDBRANCH 22 25 ENDBRANCH 18 19 ENDBRANCH 12 18 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 5 31 ATOM 31 O LIG 1 -3.825 1.717 -2.758 0.00 0.00 -0.390 OA ATOM 32 H LIG 1 -4.109 0.870 -2.356 0.00 0.00 +0.210 HD ENDBRANCH 5 31 BRANCH 1 33 ATOM 33 C LIG 1 -3.680 -0.356 1.290 0.00 0.00 +0.197 C BRANCH 33 37 ATOM 34 C LIG 1 -7.004 0.589 0.211 0.00 0.00 +0.192 A ATOM 35 C LIG 1 -6.039 0.645 1.209 0.00 0.00 +0.071 A ATOM 36 C LIG 1 -6.058 1.313 2.532 0.00 0.00 +0.068 C ATOM 37 N LIG 1 -4.998 -0.099 0.701 0.00 0.00 -0.236 N ATOM 38 N LIG 1 -5.295 -0.557 -0.531 0.00 0.00 -0.064 NA ATOM 39 N LIG 1 -6.513 -0.145 -0.840 0.00 0.00 -0.123 NA BRANCH 34 40 ATOM 40 C LIG 1 -8.331 1.189 0.216 0.00 0.00 +0.361 C ATOM 41 O LIG 1 -8.773 1.845 1.155 0.00 0.00 -0.243 OA BRANCH 40 43 ATOM 42 C LIG 1 -10.329 1.514 -0.970 0.00 0.00 +0.280 C ATOM 43 O LIG 1 -9.023 0.942 -0.935 0.00 0.00 -0.463 OA ENDBRANCH 40 43 ENDBRANCH 34 40 ENDBRANCH 33 37 BRANCH 33 44 ATOM 44 C LIG 1 -3.769 -1.435 2.406 0.00 0.00 +0.016 C ATOM 45 C LIG 1 -2.450 -1.565 3.175 0.00 0.00 +0.010 C ATOM 46 C LIG 1 -4.253 -2.811 1.935 0.00 0.00 +0.010 C ENDBRANCH 33 44 ENDBRANCH 1 33 TORSDOF 12