REMARK Name = BDB053612 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.410 0.534 1.269 0.00 0.00 +0.099 C ENDROOT BRANCH 1 7 ATOM 2 N LIG 1 3.579 -0.258 -0.208 0.00 0.00 -0.295 N ATOM 3 H LIG 1 3.848 0.027 0.721 0.00 0.00 +0.151 HD ATOM 4 C LIG 1 2.269 0.006 -0.512 0.00 0.00 +0.302 C ATOM 5 N LIG 1 1.389 -0.115 0.554 0.00 0.00 -0.285 N ATOM 6 C LIG 1 -0.017 0.191 0.274 0.00 0.00 +0.116 C ATOM 7 C LIG 1 -0.948 -0.003 1.488 0.00 0.00 +0.043 C ATOM 8 C LIG 1 -0.248 0.502 2.767 0.00 0.00 +0.010 C ATOM 9 C LIG 1 1.106 -0.185 2.994 0.00 0.00 +0.019 C ATOM 10 C LIG 1 1.647 -0.898 1.758 0.00 0.00 +0.109 C ATOM 11 O LIG 1 1.909 0.325 -1.641 0.00 0.00 -0.253 OA BRANCH 2 12 ATOM 12 C LIG 1 4.627 -0.139 -1.225 0.00 0.00 +0.085 C ATOM 13 C LIG 1 5.024 1.323 -1.433 0.00 0.00 +0.029 C BRANCH 12 14 ATOM 14 C LIG 1 5.861 -0.981 -0.820 0.00 0.00 +0.102 C BRANCH 14 16 ATOM 15 C LIG 1 5.356 -3.190 -1.686 0.00 0.00 +0.101 C ATOM 16 N LIG 1 5.532 -2.378 -0.488 0.00 0.00 -0.317 NA ATOM 17 H LIG 1 4.643 -2.370 0.020 0.00 0.00 +0.122 HD ENDBRANCH 14 16 ENDBRANCH 12 14 ENDBRANCH 2 12 ENDBRANCH 1 7 BRANCH 1 18 ATOM 18 C LIG 1 -3.051 0.009 -0.037 0.00 0.00 +0.026 A ATOM 19 C LIG 1 -3.191 -1.378 -0.302 0.00 0.00 +0.134 A ATOM 20 C LIG 1 -3.835 -1.840 -1.464 0.00 0.00 +0.046 A ATOM 21 C LIG 1 -4.306 -0.942 -2.414 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -4.168 0.420 -2.189 0.00 0.00 +0.001 A ATOM 23 C LIG 1 -3.564 0.885 -1.015 0.00 0.00 +0.010 A BRANCH 19 24 ATOM 24 O LIG 1 -2.790 -2.290 0.655 0.00 0.00 -0.456 OA BRANCH 24 25 ATOM 25 C LIG 1 -2.080 -3.406 0.269 0.00 0.00 +0.128 A ATOM 26 C LIG 1 -2.299 -4.559 1.026 0.00 0.00 +0.046 A ATOM 27 C LIG 1 -1.591 -5.728 0.745 0.00 0.00 +0.004 A ATOM 28 C LIG 1 -0.650 -5.741 -0.285 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -0.416 -4.586 -1.030 0.00 0.00 +0.004 A ATOM 30 C LIG 1 -1.125 -3.416 -0.751 0.00 0.00 +0.046 A ENDBRANCH 24 25 ENDBRANCH 19 24 ENDBRANCH 1 18 BRANCH 1 31 ATOM 31 O LIG 1 -3.243 -0.057 2.302 0.00 0.00 -0.384 OA ATOM 32 H LIG 1 -2.892 0.193 3.169 0.00 0.00 +0.211 HD ENDBRANCH 1 31 BRANCH 1 33 ATOM 33 C LIG 1 -2.577 2.067 1.534 0.00 0.00 +0.040 C BRANCH 33 34 ATOM 34 C LIG 1 -1.683 3.054 0.771 0.00 0.00 +0.005 C BRANCH 34 35 ATOM 35 C LIG 1 -2.168 4.495 0.974 0.00 0.00 +0.028 C BRANCH 35 36 ATOM 36 C LIG 1 -1.272 5.516 0.273 0.00 0.00 +0.159 C BRANCH 36 37 ATOM 37 O LIG 1 -1.135 5.261 -1.123 0.00 0.00 -0.383 OA ATOM 38 C LIG 1 -2.270 5.648 -1.884 0.00 0.00 +0.193 C ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 1 33 TORSDOF 13