REMARK Name = BDB021505 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.366 1.152 -1.866 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 -0.030 0.588 -0.840 0.00 0.00 +0.250 C ATOM 3 N LIG 1 0.875 0.324 0.185 0.00 0.00 -0.292 N ATOM 4 C LIG 1 0.562 -0.494 1.343 0.00 0.00 +0.149 C ATOM 5 C LIG 1 -0.646 0.060 2.064 0.00 0.00 +0.248 C ATOM 6 O LIG 1 -1.831 -0.552 1.591 0.00 0.00 -0.490 OA ATOM 7 C LIG 1 -2.221 -0.295 0.308 0.00 0.00 +0.136 A ATOM 8 C LIG 1 -3.581 -0.642 0.137 0.00 0.00 +0.092 A ATOM 9 C LIG 1 -4.232 -0.473 -1.080 0.00 0.00 +0.125 A ATOM 10 C LIG 1 -3.519 0.029 -2.156 0.00 0.00 +0.046 A ATOM 11 C LIG 1 -2.170 0.360 -2.003 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -1.484 0.204 -0.774 0.00 0.00 +0.079 A ENDROOT BRANCH 3 13 ATOM 13 C LIG 1 2.303 0.551 -0.097 0.00 0.00 +0.140 C BRANCH 13 14 ATOM 14 C LIG 1 2.959 -0.656 -0.787 0.00 0.00 +0.146 C BRANCH 14 15 ATOM 15 O LIG 1 3.203 -1.688 0.190 0.00 0.00 -0.389 OA ATOM 16 H LIG 1 4.082 -1.465 0.562 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 4.301 -0.317 -1.473 0.00 0.00 +0.117 C BRANCH 17 18 ATOM 18 N LIG 1 5.368 -0.073 -0.473 0.00 0.00 -0.295 NA ATOM 19 C LIG 1 6.628 -0.724 -0.899 0.00 0.00 +0.120 C ATOM 20 C LIG 1 7.801 -0.415 0.006 0.00 0.00 -0.030 A ATOM 21 C LIG 1 7.799 0.727 0.826 0.00 0.00 -0.042 A ATOM 22 C LIG 1 8.909 1.009 1.632 0.00 0.00 +0.004 A ATOM 23 C LIG 1 10.027 0.177 1.606 0.00 0.00 +0.000 A ATOM 24 C LIG 1 10.043 -0.945 0.780 0.00 0.00 +0.000 A ATOM 25 C LIG 1 6.577 1.607 0.882 0.00 0.00 +0.051 C ATOM 26 C LIG 1 8.937 -1.239 -0.019 0.00 0.00 +0.005 A ATOM 27 C LIG 1 5.625 1.369 -0.298 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 -5.544 -0.777 -1.329 0.00 0.00 -0.486 OA BRANCH 28 29 ATOM 29 C LIG 1 -6.423 -1.042 -0.213 0.00 0.00 +0.201 C ATOM 30 C LIG 1 -7.934 -1.116 -0.564 0.00 0.00 +0.130 C ATOM 31 N LIG 1 -8.211 -0.399 0.699 0.00 0.00 -0.288 NA ATOM 32 C LIG 1 -6.847 0.166 0.665 0.00 0.00 +0.130 C BRANCH 31 33 ATOM 33 C LIG 1 -9.261 0.630 0.723 0.00 0.00 +0.108 C ATOM 34 C LIG 1 -10.611 0.022 0.312 0.00 0.00 +0.181 C ATOM 35 O LIG 1 -10.563 0.687 -0.979 0.00 0.00 -0.377 OA ATOM 36 C LIG 1 -9.426 1.477 -0.544 0.00 0.00 +0.181 C ENDBRANCH 31 33 ENDBRANCH 28 29 ENDBRANCH 9 28 TORSDOF 8