REMARK Name = BDB054111 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.331 -1.062 0.779 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.243 -0.496 0.145 0.00 0.00 -0.310 N ATOM 3 H LIG 1 -0.447 0.273 -0.493 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -1.315 -2.186 1.276 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 0.982 -1.247 -0.095 0.00 0.00 +0.087 C ATOM 6 C LIG 1 2.233 -0.338 0.004 0.00 0.00 +0.107 C ATOM 7 N LIG 1 3.405 -0.845 -0.725 0.00 0.00 -0.294 NA ATOM 8 C LIG 1 3.399 -2.298 -0.864 0.00 0.00 +0.085 C ATOM 9 C LIG 1 2.211 -2.736 -1.729 0.00 0.00 +0.017 C ATOM 10 C LIG 1 0.927 -1.947 -1.453 0.00 0.00 +0.025 C BRANCH 7 11 ATOM 11 C LIG 1 4.711 -0.275 -0.331 0.00 0.00 +0.087 C ATOM 12 C LIG 1 4.786 1.230 -0.589 0.00 0.00 -0.027 A ATOM 13 C LIG 1 5.172 2.145 0.409 0.00 0.00 -0.043 A ATOM 14 C LIG 1 5.248 3.514 0.103 0.00 0.00 +0.004 A ATOM 15 C LIG 1 4.931 3.980 -1.171 0.00 0.00 +0.000 A ATOM 16 C LIG 1 4.547 3.082 -2.160 0.00 0.00 +0.000 A ATOM 17 C LIG 1 5.580 1.689 1.784 0.00 0.00 +0.035 C ATOM 18 C LIG 1 4.975 0.345 2.161 0.00 0.00 +0.006 C ATOM 19 C LIG 1 4.481 1.720 -1.873 0.00 0.00 +0.005 A ATOM 20 C LIG 1 5.231 -0.686 1.069 0.00 0.00 +0.024 C ENDBRANCH 7 11 ENDBRANCH 2 5 BRANCH 1 21 ATOM 21 C LIG 1 -2.611 -0.202 0.693 0.00 0.00 +0.162 C BRANCH 21 22 ATOM 22 C LIG 1 -3.547 -0.438 1.900 0.00 0.00 +0.018 C ATOM 23 C LIG 1 -4.904 0.268 1.704 0.00 0.00 +0.006 C ATOM 24 C LIG 1 -5.809 0.129 2.927 0.00 0.00 +0.000 C ATOM 25 C LIG 1 -5.123 0.632 4.191 0.00 0.00 +0.000 C ATOM 26 C LIG 1 -3.794 -0.077 4.415 0.00 0.00 +0.000 C ATOM 27 C LIG 1 -2.878 0.055 3.200 0.00 0.00 +0.006 C ENDBRANCH 21 22 BRANCH 21 29 ATOM 28 C LIG 1 -2.832 -0.038 -1.761 0.00 0.00 +0.230 C ATOM 29 N LIG 1 -3.244 -0.594 -0.566 0.00 0.00 -0.302 N ATOM 30 H LIG 1 -3.652 -1.521 -0.595 0.00 0.00 +0.150 HD ATOM 31 O LIG 1 -1.995 0.862 -1.817 0.00 0.00 -0.274 OA BRANCH 28 32 ATOM 32 C LIG 1 -3.478 -0.665 -3.011 0.00 0.00 +0.137 C ATOM 33 C LIG 1 -2.673 -1.897 -3.411 0.00 0.00 +0.034 C BRANCH 32 35 ATOM 34 C LIG 1 -4.491 1.330 -3.949 0.00 0.00 +0.101 C ATOM 35 N LIG 1 -3.484 0.291 -4.135 0.00 0.00 -0.309 NA ATOM 36 H LIG 1 -2.562 0.737 -4.164 0.00 0.00 +0.122 HD ENDBRANCH 32 35 ENDBRANCH 28 32 ENDBRANCH 21 29 ENDBRANCH 1 21 TORSDOF 7