REMARK Name = BDB001302 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.467 0.554 -0.633 0.00 0.00 +0.043 C ATOM 2 C LIG 1 -0.317 1.204 0.154 0.00 0.00 +0.116 C ATOM 3 N LIG 1 0.827 0.317 0.366 0.00 0.00 -0.285 N ATOM 4 C LIG 1 1.388 0.327 1.611 0.00 0.00 +0.302 C ATOM 5 N LIG 1 2.667 0.017 1.859 0.00 0.00 -0.295 N ATOM 6 H LIG 1 2.808 0.038 2.861 0.00 0.00 +0.151 HD ATOM 7 O LIG 1 0.727 0.655 2.603 0.00 0.00 -0.253 OA ATOM 8 C LIG 1 1.388 -0.274 -0.842 0.00 0.00 +0.109 C ATOM 9 C LIG 1 0.345 -0.838 -1.806 0.00 0.00 +0.019 C ATOM 10 C LIG 1 -0.880 0.053 -1.973 0.00 0.00 +0.010 C ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -2.277 -0.532 0.175 0.00 0.00 +0.095 C BRANCH 11 14 ATOM 12 C LIG 1 -5.372 -0.862 -2.148 0.00 0.00 -0.047 A ATOM 13 C LIG 1 -4.257 -0.329 -1.479 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -3.482 -1.105 -0.596 0.00 0.00 -0.016 A ATOM 15 C LIG 1 -3.883 -2.438 -0.388 0.00 0.00 +0.006 A ATOM 16 C LIG 1 -4.995 -2.975 -1.039 0.00 0.00 +0.001 A ATOM 17 C LIG 1 -5.739 -2.190 -1.915 0.00 0.00 +0.003 A BRANCH 12 19 ATOM 18 C LIG 1 -7.269 0.759 -2.344 0.00 0.00 +0.009 C ATOM 19 C LIG 1 -6.179 0.000 -3.083 0.00 0.00 +0.032 C ENDBRANCH 12 19 ENDBRANCH 11 14 BRANCH 11 20 ATOM 20 O LIG 1 -1.395 -1.636 0.449 0.00 0.00 -0.384 OA ATOM 21 H LIG 1 -0.630 -1.278 0.939 0.00 0.00 +0.211 HD ENDBRANCH 11 20 BRANCH 11 22 ATOM 22 C LIG 1 -2.767 -0.057 1.575 0.00 0.00 +0.040 C BRANCH 22 23 ATOM 23 C LIG 1 -3.718 1.148 1.616 0.00 0.00 +0.005 C BRANCH 23 24 ATOM 24 C LIG 1 -5.154 0.733 1.947 0.00 0.00 +0.028 C BRANCH 24 25 ATOM 25 C LIG 1 -6.100 1.933 1.958 0.00 0.00 +0.159 C BRANCH 25 26 ATOM 26 O LIG 1 -7.396 1.565 2.432 0.00 0.00 -0.383 OA ATOM 27 C LIG 1 -8.197 0.936 1.442 0.00 0.00 +0.193 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 11 22 ENDBRANCH 1 11 BRANCH 5 28 ATOM 28 C LIG 1 3.899 -0.230 1.089 0.00 0.00 +0.088 C BRANCH 28 29 ATOM 29 C LIG 1 4.890 0.913 1.421 0.00 0.00 +0.027 C BRANCH 29 30 ATOM 30 C LIG 1 6.224 0.886 0.649 0.00 0.00 -0.009 C ATOM 31 C LIG 1 7.135 2.038 1.095 0.00 0.00 +0.003 C ATOM 32 C LIG 1 8.528 1.931 0.470 0.00 0.00 +0.000 C ATOM 33 C LIG 1 8.534 1.240 -0.895 0.00 0.00 +0.000 C ATOM 34 C LIG 1 7.230 1.464 -1.647 0.00 0.00 +0.000 C ATOM 35 C LIG 1 6.019 0.930 -0.877 0.00 0.00 +0.003 C ENDBRANCH 29 30 ENDBRANCH 28 29 BRANCH 28 36 ATOM 36 C LIG 1 4.487 -1.620 1.461 0.00 0.00 +0.103 C BRANCH 36 37 ATOM 37 N LIG 1 3.591 -2.737 1.127 0.00 0.00 -0.317 NA ATOM 38 H LIG 1 3.690 -3.472 1.828 0.00 0.00 +0.122 HD ATOM 39 C LIG 1 3.886 -3.296 -0.186 0.00 0.00 +0.101 C ENDBRANCH 36 37 ENDBRANCH 28 36 ENDBRANCH 5 28 TORSDOF 14