REMARK Name = BDB003039 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.858 0.653 0.489 0.00 0.00 +0.247 C ATOM 2 N LIG 1 -0.580 0.421 -0.017 0.00 0.00 -0.252 N ATOM 3 O LIG 1 -1.961 1.099 1.643 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 5 ATOM 4 C LIG 1 -3.378 -1.109 -0.666 0.00 0.00 +0.045 C ATOM 5 C LIG 1 -3.178 0.383 -0.348 0.00 0.00 +0.128 C ATOM 6 N LIG 1 -4.340 0.880 0.468 0.00 0.00 -0.319 N ATOM 7 C LIG 1 -4.671 2.243 0.353 0.00 0.00 +0.127 A ATOM 8 C LIG 1 -5.740 2.818 1.234 0.00 0.00 +0.044 A ATOM 9 C LIG 1 -6.300 2.016 2.151 0.00 0.00 +0.005 A ATOM 10 C LIG 1 -5.872 0.644 2.312 0.00 0.00 +0.018 A ATOM 11 N LIG 1 -4.132 3.086 -0.480 0.00 0.00 -0.163 NA ATOM 12 C LIG 1 -3.158 2.612 -1.313 0.00 0.00 +0.241 C ATOM 13 O LIG 1 -2.289 3.323 -1.809 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 -4.930 0.144 1.499 0.00 0.00 +0.088 A ATOM 15 C LIG 1 -3.237 1.157 -1.659 0.00 0.00 +0.135 C ENDBRANCH 1 5 BRANCH 2 16 ATOM 16 C LIG 1 -0.285 -0.264 -1.215 0.00 0.00 +0.038 A ATOM 17 C LIG 1 0.090 0.465 -2.348 0.00 0.00 +0.023 A ATOM 18 C LIG 1 0.454 -0.200 -3.519 0.00 0.00 +0.002 A ATOM 19 C LIG 1 0.466 -1.594 -3.554 0.00 0.00 +0.000 A ATOM 20 C LIG 1 0.125 -2.324 -2.415 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -0.241 -1.660 -1.243 0.00 0.00 +0.023 A ENDBRANCH 2 16 BRANCH 2 22 ATOM 22 C LIG 1 0.575 0.727 0.880 0.00 0.00 +0.215 C BRANCH 22 23 ATOM 23 C LIG 1 0.785 -0.343 1.965 0.00 0.00 +0.071 A ATOM 24 N LIG 1 1.315 -1.548 1.600 0.00 0.00 -0.257 NA ATOM 25 C LIG 1 1.490 -2.476 2.568 0.00 0.00 +0.111 A ATOM 26 C LIG 1 1.160 -2.276 3.896 0.00 0.00 +0.020 A ATOM 27 C LIG 1 0.616 -1.052 4.258 0.00 0.00 +0.003 A ATOM 28 C LIG 1 0.424 -0.073 3.286 0.00 0.00 +0.026 A ENDBRANCH 22 23 BRANCH 22 29 ATOM 29 C LIG 1 1.901 1.101 0.160 0.00 0.00 +0.240 C ATOM 30 N LIG 1 2.724 0.049 -0.191 0.00 0.00 -0.311 N ATOM 31 H LIG 1 2.503 -0.858 0.222 0.00 0.00 +0.149 HD ATOM 32 O LIG 1 2.153 2.262 -0.169 0.00 0.00 -0.273 OA BRANCH 30 33 ATOM 33 C LIG 1 3.996 0.241 -0.841 0.00 0.00 +0.073 C ATOM 34 C LIG 1 4.506 -1.029 -1.508 0.00 0.00 +0.022 C ATOM 35 C LIG 1 5.980 -0.728 -1.731 0.00 0.00 +0.002 C ATOM 36 C LIG 1 6.403 0.111 -0.526 0.00 0.00 +0.002 C ATOM 37 C LIG 1 5.114 0.592 0.140 0.00 0.00 +0.022 C ENDBRANCH 30 33 ENDBRANCH 22 29 ENDBRANCH 2 22 TORSDOF 6