REMARK Name = BDB053878 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.680 -0.897 2.667 0.00 0.00 -0.294 N ATOM 2 C LIG 1 -2.575 -1.045 1.590 0.00 0.00 +0.225 C ATOM 3 O LIG 1 -3.735 -0.630 1.631 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 -2.097 -1.806 0.347 0.00 0.00 +0.137 C ATOM 5 C LIG 1 -2.732 -1.339 -0.978 0.00 0.00 +0.153 C ATOM 6 C LIG 1 -2.629 0.129 -1.222 0.00 0.00 +0.011 A ATOM 7 C LIG 1 -3.898 0.653 -1.381 0.00 0.00 +0.066 A ATOM 8 C LIG 1 -4.128 1.999 -1.608 0.00 0.00 +0.015 A ATOM 9 C LIG 1 -3.019 2.844 -1.668 0.00 0.00 +0.001 A ATOM 10 C LIG 1 -1.723 2.326 -1.504 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -4.877 -0.419 -1.263 0.00 0.00 +0.340 C ATOM 12 O LIG 1 -6.078 -0.322 -1.413 0.00 0.00 -0.245 OA ATOM 13 C LIG 1 -1.520 0.960 -1.284 0.00 0.00 +0.008 A ATOM 14 O LIG 1 -4.172 -1.559 -0.996 0.00 0.00 -0.449 OA ATOM 15 C LIG 1 -2.144 -2.146 -2.164 0.00 0.00 +0.069 C ATOM 16 C LIG 1 -1.427 -3.426 -1.719 0.00 0.00 +0.085 C ATOM 17 N LIG 1 -2.156 -4.111 -0.668 0.00 0.00 -0.315 NA ATOM 18 H LIG 1 -1.739 -5.012 -0.436 0.00 0.00 +0.122 HD ATOM 19 C LIG 1 -2.372 -3.304 0.538 0.00 0.00 +0.098 C ENDBRANCH 2 4 BRANCH 1 20 ATOM 20 C LIG 1 -2.065 -0.233 3.915 0.00 0.00 +0.077 C ATOM 21 C LIG 1 -3.424 -0.358 4.544 0.00 0.00 +0.024 C ATOM 22 C LIG 1 -2.975 0.963 3.980 0.00 0.00 +0.024 C ENDBRANCH 1 20 BRANCH 1 23 ATOM 23 C LIG 1 -0.265 -1.314 2.609 0.00 0.00 +0.143 C BRANCH 23 28 ATOM 24 C LIG 1 2.410 -0.075 0.180 0.00 0.00 -0.044 A ATOM 25 C LIG 1 2.293 1.317 0.318 0.00 0.00 +0.049 A ATOM 26 C LIG 1 1.364 1.864 1.202 0.00 0.00 +0.121 A ATOM 27 C LIG 1 0.538 1.011 1.943 0.00 0.00 +0.050 A ATOM 28 C LIG 1 0.623 -0.382 1.813 0.00 0.00 -0.026 A ATOM 29 C LIG 1 1.581 -0.913 0.938 0.00 0.00 +0.009 A BRANCH 24 30 ATOM 30 C LIG 1 3.383 -0.668 -0.810 0.00 0.00 +0.037 C BRANCH 30 31 ATOM 31 C LIG 1 2.735 -0.832 -2.189 0.00 0.00 +0.033 C BRANCH 31 32 ATOM 32 C LIG 1 3.696 -1.455 -3.199 0.00 0.00 +0.160 C BRANCH 32 34 ATOM 33 C LIG 1 3.238 -3.786 -3.074 0.00 0.00 +0.193 C ATOM 34 O LIG 1 4.153 -2.739 -2.776 0.00 0.00 -0.383 OA ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 24 30 BRANCH 26 35 ATOM 35 O LIG 1 1.148 3.193 1.432 0.00 0.00 -0.490 OA BRANCH 35 36 ATOM 36 C LIG 1 1.955 4.152 0.751 0.00 0.00 +0.257 C BRANCH 36 37 ATOM 37 C LIG 1 3.274 4.397 1.486 0.00 0.00 +0.200 C BRANCH 37 38 ATOM 38 O LIG 1 4.077 5.369 0.818 0.00 0.00 -0.380 OA ATOM 39 C LIG 1 4.883 4.810 -0.211 0.00 0.00 +0.194 C ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 26 35 ENDBRANCH 23 28 ENDBRANCH 1 23 TORSDOF 12