REMARK Name = BDB021501 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 1.547 3.333 0.123 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 1.205 2.273 -0.410 0.00 0.00 +0.250 C ATOM 3 N LIG 1 2.131 1.554 -1.157 0.00 0.00 -0.292 N ATOM 4 C LIG 1 1.864 0.266 -1.774 0.00 0.00 +0.149 C ATOM 5 C LIG 1 0.612 0.338 -2.621 0.00 0.00 +0.248 C ATOM 6 O LIG 1 -0.520 -0.037 -1.858 0.00 0.00 -0.490 OA ATOM 7 C LIG 1 -0.908 0.779 -0.834 0.00 0.00 +0.136 A ATOM 8 C LIG 1 -2.225 0.459 -0.428 0.00 0.00 +0.092 A ATOM 9 C LIG 1 -2.866 1.145 0.599 0.00 0.00 +0.124 A ATOM 10 C LIG 1 -2.186 2.175 1.230 0.00 0.00 +0.046 A ATOM 11 C LIG 1 -0.879 2.493 0.848 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -0.204 1.800 -0.183 0.00 0.00 +0.079 A ENDROOT BRANCH 3 13 ATOM 13 C LIG 1 3.521 2.027 -1.164 0.00 0.00 +0.140 C BRANCH 13 14 ATOM 14 C LIG 1 4.305 1.723 0.128 0.00 0.00 +0.146 C BRANCH 14 15 ATOM 15 O LIG 1 5.527 2.475 0.144 0.00 0.00 -0.389 OA ATOM 16 H LIG 1 5.273 3.414 0.199 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 4.595 0.218 0.361 0.00 0.00 +0.117 C BRANCH 17 18 ATOM 18 N LIG 1 5.088 -0.547 -0.806 0.00 0.00 -0.295 NA ATOM 19 C LIG 1 6.485 -0.219 -1.159 0.00 0.00 +0.120 C ATOM 20 C LIG 1 7.538 -0.823 -0.252 0.00 0.00 -0.030 A ATOM 21 C LIG 1 7.263 -1.971 0.512 0.00 0.00 -0.042 A ATOM 22 C LIG 1 8.269 -2.535 1.309 0.00 0.00 +0.004 A ATOM 23 C LIG 1 9.546 -1.975 1.332 0.00 0.00 +0.000 A ATOM 24 C LIG 1 9.826 -0.846 0.565 0.00 0.00 +0.000 A ATOM 25 C LIG 1 5.872 -2.552 0.531 0.00 0.00 +0.051 C ATOM 26 C LIG 1 8.829 -0.274 -0.225 0.00 0.00 +0.005 A ATOM 27 C LIG 1 4.984 -2.002 -0.595 0.00 0.00 +0.089 C ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 13 14 ENDBRANCH 3 13 BRANCH 9 28 ATOM 28 O LIG 1 -4.133 0.929 1.057 0.00 0.00 -0.489 OA BRANCH 28 29 ATOM 29 C LIG 1 -4.840 -0.241 0.624 0.00 0.00 +0.176 C ATOM 30 C LIG 1 -5.577 0.028 -0.695 0.00 0.00 +0.060 C ATOM 31 C LIG 1 -7.039 0.393 -0.451 0.00 0.00 +0.088 C ATOM 32 N LIG 1 -7.784 -0.706 0.194 0.00 0.00 -0.295 NA ATOM 33 C LIG 1 -6.989 -1.412 1.216 0.00 0.00 +0.088 C ATOM 34 C LIG 1 -5.817 -0.599 1.751 0.00 0.00 +0.060 C BRANCH 32 35 ATOM 35 C LIG 1 -9.024 -0.166 0.793 0.00 0.00 +0.108 C ATOM 36 C LIG 1 -10.039 0.248 -0.290 0.00 0.00 +0.181 C ATOM 37 O LIG 1 -11.074 -0.561 0.337 0.00 0.00 -0.377 OA ATOM 38 C LIG 1 -10.044 -1.290 1.061 0.00 0.00 +0.181 C ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 9 28 TORSDOF 8