REMARK Name = BDB053455 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.020 -0.710 -0.858 0.00 0.00 +0.237 C ATOM 2 N LIG 1 0.181 -1.764 -0.553 0.00 0.00 -0.288 N ATOM 3 C LIG 1 -0.710 -2.307 -1.597 0.00 0.00 +0.162 C ATOM 4 C LIG 1 -0.949 -3.760 -1.173 0.00 0.00 +0.033 C ATOM 5 C LIG 1 -0.730 -3.741 0.335 0.00 0.00 +0.021 C ATOM 6 C LIG 1 0.403 -2.745 0.499 0.00 0.00 +0.109 C ATOM 7 O LIG 1 0.938 -0.123 -1.943 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -2.050 -1.552 -1.710 0.00 0.00 +0.234 C ATOM 9 N LIG 1 -2.413 -0.866 -0.574 0.00 0.00 -0.303 N ATOM 10 H LIG 1 -1.658 -0.637 0.056 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 -2.785 -1.678 -2.687 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 -3.600 -0.033 -0.509 0.00 0.00 +0.134 C BRANCH 12 13 ATOM 13 C LIG 1 -3.173 1.432 -0.549 0.00 0.00 -0.023 A ATOM 14 C LIG 1 -2.988 2.203 0.611 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -2.568 3.533 0.524 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -2.312 4.107 -0.719 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -2.472 3.352 -1.878 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -2.896 2.025 -1.794 0.00 0.00 +0.006 A ENDBRANCH 12 13 BRANCH 12 19 ATOM 19 C LIG 1 -4.496 -0.401 0.673 0.00 0.00 -0.023 A ATOM 20 C LIG 1 -4.020 -1.070 1.814 0.00 0.00 +0.006 A ATOM 21 C LIG 1 -4.876 -1.366 2.878 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -6.217 -0.995 2.822 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -6.706 -0.327 1.703 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -5.853 -0.031 0.638 0.00 0.00 +0.006 A ENDBRANCH 12 19 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 1 25 ATOM 25 C LIG 1 2.059 -0.255 0.195 0.00 0.00 +0.162 C BRANCH 25 27 ATOM 26 C LIG 1 4.518 0.052 -0.046 0.00 0.00 +0.230 C ATOM 27 N LIG 1 3.250 0.123 -0.569 0.00 0.00 -0.302 N ATOM 28 H LIG 1 3.087 0.504 -1.496 0.00 0.00 +0.150 HD ATOM 29 O LIG 1 4.726 -0.315 1.111 0.00 0.00 -0.274 OA BRANCH 26 30 ATOM 30 C LIG 1 5.652 0.544 -0.984 0.00 0.00 +0.137 C ATOM 31 C LIG 1 5.611 -0.157 -2.340 0.00 0.00 +0.034 C BRANCH 30 33 ATOM 32 C LIG 1 7.927 1.313 -0.591 0.00 0.00 +0.101 C ATOM 33 N LIG 1 6.955 0.259 -0.342 0.00 0.00 -0.309 NA ATOM 34 H LIG 1 6.792 0.181 0.668 0.00 0.00 +0.122 HD ENDBRANCH 30 33 ENDBRANCH 26 30 ENDBRANCH 25 27 BRANCH 25 35 ATOM 35 C LIG 1 1.582 0.923 1.080 0.00 0.00 +0.012 C ATOM 36 C LIG 1 0.530 0.498 2.104 0.00 0.00 +0.009 C ATOM 37 C LIG 1 1.071 2.121 0.274 0.00 0.00 +0.009 C ENDBRANCH 25 35 ENDBRANCH 1 25 TORSDOF 9