REMARK Name = BDB012455 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.541 -0.194 0.786 0.00 0.00 -0.037 A ATOM 2 C LIG 1 2.720 -0.994 -0.028 0.00 0.00 +0.032 A ATOM 3 C LIG 1 1.546 -1.512 0.533 0.00 0.00 +0.071 A ATOM 4 C LIG 1 1.183 -1.293 1.855 0.00 0.00 +0.091 A ATOM 5 N LIG 1 0.003 -1.923 2.152 0.00 0.00 -0.214 NA ATOM 6 C LIG 1 -0.374 -2.531 1.051 0.00 0.00 +0.204 A ATOM 7 N LIG 1 -1.454 -3.371 0.906 0.00 0.00 -0.252 N ATOM 8 H LIG 1 -1.413 -4.114 0.225 0.00 0.00 +0.158 HD ATOM 9 C LIG 1 -2.505 -3.457 1.790 0.00 0.00 +0.250 C ATOM 10 O LIG 1 -3.218 -4.458 1.826 0.00 0.00 -0.270 OA ATOM 11 C LIG 1 -2.922 -2.251 2.532 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -3.754 -1.335 1.873 0.00 0.00 +0.018 A ATOM 13 C LIG 1 -4.121 -0.132 2.490 0.00 0.00 -0.025 A ATOM 14 C LIG 1 -3.703 0.083 3.815 0.00 0.00 +0.005 A ATOM 15 C LIG 1 -2.918 -0.862 4.490 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -5.007 0.888 1.801 0.00 0.00 +0.182 C ATOM 17 N LIG 1 -4.773 1.162 0.378 0.00 0.00 -0.225 N ATOM 18 N LIG 1 -3.580 0.770 -0.185 0.00 0.00 -0.168 NA ATOM 19 C LIG 1 -3.352 1.046 -1.431 0.00 0.00 +0.092 A ATOM 20 C LIG 1 -4.287 1.793 -2.294 0.00 0.00 +0.035 A ATOM 21 C LIG 1 -5.419 2.209 -1.723 0.00 0.00 +0.074 A ATOM 22 C LIG 1 -2.087 0.550 -2.043 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -1.574 -0.667 -1.571 0.00 0.00 +0.015 A ATOM 24 C LIG 1 -0.340 -1.166 -2.016 0.00 0.00 -0.027 A ATOM 25 C LIG 1 0.357 -0.438 -2.987 0.00 0.00 +0.005 A ATOM 26 C LIG 1 -0.158 0.766 -3.480 0.00 0.00 +0.001 A ATOM 27 C LIG 1 0.240 -2.424 -1.406 0.00 0.00 +0.160 C ATOM 28 C LIG 1 -1.374 1.266 -3.006 0.00 0.00 +0.010 A ATOM 29 C LIG 1 -5.715 1.924 -0.301 0.00 0.00 +0.268 A ATOM 30 O LIG 1 -6.755 2.358 0.187 0.00 0.00 -0.266 OA ATOM 31 C LIG 1 -2.525 -2.036 3.849 0.00 0.00 +0.013 A ATOM 32 C LIG 1 2.010 -0.513 2.673 0.00 0.00 +0.030 A ATOM 33 N LIG 1 0.494 -2.239 0.017 0.00 0.00 -0.307 N ATOM 34 C LIG 1 3.184 0.028 2.128 0.00 0.00 +0.006 A ENDROOT BRANCH 1 35 ATOM 35 C LIG 1 4.851 0.367 0.261 0.00 0.00 +0.131 C BRANCH 35 38 ATOM 36 C LIG 1 7.312 1.344 -0.958 0.00 0.00 +0.131 C ATOM 37 N LIG 1 6.010 1.631 -1.544 0.00 0.00 -0.307 N ATOM 38 C LIG 1 4.804 1.085 -1.090 0.00 0.00 +0.219 C ATOM 39 O LIG 1 3.772 1.180 -1.756 0.00 0.00 -0.275 OA ATOM 40 C LIG 1 6.031 2.239 -2.865 0.00 0.00 +0.131 C ENDBRANCH 35 38 ENDBRANCH 1 35 TORSDOF 2