REMARK Name = BDB025088 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.018 1.029 -1.419 0.00 0.00 +0.407 C ATOM 2 N LIG 1 5.078 0.015 -1.167 0.00 0.00 -0.234 N ATOM 3 C LIG 1 5.472 -1.359 -1.548 0.00 0.00 +0.082 C ATOM 4 C LIG 1 6.555 -1.913 -0.608 0.00 0.00 +0.028 C ATOM 5 C LIG 1 4.320 -2.375 -1.593 0.00 0.00 +0.027 C ATOM 6 C LIG 1 3.061 -1.734 -2.134 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.705 -0.604 -1.212 0.00 0.00 +0.002 A ATOM 8 C LIG 1 1.375 -0.352 -0.815 0.00 0.00 +0.094 A ATOM 9 N LIG 1 0.233 -1.029 -1.150 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 -0.760 -0.421 -0.531 0.00 0.00 +0.114 A ATOM 11 N LIG 1 -0.289 0.649 0.211 0.00 0.00 -0.324 N ATOM 12 C LIG 1 1.084 0.704 0.038 0.00 0.00 +0.069 A ATOM 13 C LIG 1 2.081 1.548 0.536 0.00 0.00 +0.030 A ATOM 14 C LIG 1 3.399 1.298 0.129 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.727 0.255 -0.748 0.00 0.00 +0.045 A ATOM 16 O LIG 1 7.173 0.810 -1.777 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.052 1.582 1.038 0.00 0.00 +0.089 C ATOM 18 C LIG 1 -2.014 2.459 0.225 0.00 0.00 +0.026 C ATOM 19 C LIG 1 -2.676 3.534 1.092 0.00 0.00 +0.017 C ATOM 20 C LIG 1 -3.103 3.042 2.487 0.00 0.00 +0.098 C ATOM 21 C LIG 1 -3.076 1.518 2.616 0.00 0.00 +0.017 C ATOM 22 C LIG 1 -1.717 0.909 2.254 0.00 0.00 +0.026 C BRANCH 20 23 ATOM 23 C LIG 1 -2.245 3.660 3.572 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -1.052 3.904 3.504 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -2.933 3.896 4.704 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -2.272 4.273 5.321 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 6.465 3.329 -1.612 0.00 0.00 +0.282 C ATOM 28 O LIG 1 5.528 2.297 -1.303 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 -2.194 -0.871 -0.632 0.00 0.00 +0.056 C ATOM 30 C LIG 1 -2.706 -0.640 -2.058 0.00 0.00 +0.016 C BRANCH 29 31 ATOM 31 C LIG 1 -2.304 -2.354 -0.219 0.00 0.00 +0.049 C BRANCH 31 32 ATOM 32 C LIG 1 -3.708 -2.782 0.053 0.00 0.00 -0.009 A ATOM 33 C LIG 1 -4.556 -3.505 -0.761 0.00 0.00 +0.111 A ATOM 34 N LIG 1 -5.726 -3.641 -0.073 0.00 0.00 -0.274 N ATOM 35 C LIG 1 -6.918 -4.324 -0.511 0.00 0.00 +0.172 C ATOM 36 N LIG 1 -5.706 -3.050 1.135 0.00 0.00 -0.180 NA ATOM 37 C LIG 1 -4.474 -2.544 1.217 0.00 0.00 +0.138 A ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 10 29 TORSDOF 7