REMARK Name = BDB016123 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.801 0.484 -0.096 0.00 0.00 +0.162 A ATOM 2 N LIG 1 -0.396 -0.068 -0.374 0.00 0.00 -0.212 NA ATOM 3 C LIG 1 -1.493 0.711 -0.324 0.00 0.00 +0.131 A ATOM 4 C LIG 1 -1.408 2.070 -0.021 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -0.134 2.537 0.249 0.00 0.00 +0.125 A ATOM 6 N LIG 1 0.977 1.775 0.230 0.00 0.00 -0.235 NA ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 4.416 -0.727 0.127 0.00 0.00 -0.014 A ATOM 8 C LIG 1 3.277 0.095 0.162 0.00 0.00 +0.020 A ATOM 9 C LIG 1 1.988 -0.394 -0.139 0.00 0.00 +0.020 A ATOM 10 C LIG 1 1.881 -1.755 -0.481 0.00 0.00 +0.011 A ATOM 11 C LIG 1 3.002 -2.587 -0.520 0.00 0.00 +0.001 A ATOM 12 C LIG 1 4.262 -2.074 -0.216 0.00 0.00 +0.008 A BRANCH 7 17 ATOM 13 C LIG 1 9.316 0.080 0.284 0.00 0.00 +0.172 C ATOM 14 N LIG 1 7.893 0.165 0.505 0.00 0.00 -0.274 N ATOM 15 N LIG 1 7.406 1.119 1.317 0.00 0.00 -0.179 NA ATOM 16 C LIG 1 6.086 0.912 1.281 0.00 0.00 +0.142 A ATOM 17 C LIG 1 5.722 -0.177 0.453 0.00 0.00 +0.020 A ATOM 18 C LIG 1 6.928 -0.635 -0.036 0.00 0.00 +0.116 A ENDBRANCH 7 17 ENDBRANCH 1 9 BRANCH 4 19 ATOM 19 C LIG 1 -2.548 2.966 0.001 0.00 0.00 +0.024 A ATOM 20 C LIG 1 -2.761 3.958 0.938 0.00 0.00 +0.116 A ATOM 21 N LIG 1 -3.943 4.554 0.599 0.00 0.00 -0.274 N ATOM 22 C LIG 1 -4.593 5.646 1.282 0.00 0.00 +0.172 C ATOM 23 N LIG 1 -4.517 4.022 -0.493 0.00 0.00 -0.179 NA ATOM 24 C LIG 1 -3.665 3.061 -0.861 0.00 0.00 +0.143 A ENDBRANCH 4 19 BRANCH 3 25 ATOM 25 N LIG 1 -2.737 0.121 -0.611 0.00 0.00 -0.323 N ATOM 26 H LIG 1 -3.421 0.390 0.096 0.00 0.00 +0.148 HD BRANCH 25 27 ATOM 27 C LIG 1 -2.758 -1.324 -0.909 0.00 0.00 +0.106 C ATOM 28 C LIG 1 -2.535 -2.198 0.356 0.00 0.00 +0.203 C ATOM 29 C LIG 1 -3.869 -2.695 0.908 0.00 0.00 +0.276 C ATOM 30 F LIG 1 -4.628 -1.627 1.274 0.00 0.00 -0.203 F ATOM 31 F LIG 1 -3.651 -3.406 2.049 0.00 0.00 -0.203 F ATOM 32 C LIG 1 -4.644 -3.559 -0.075 0.00 0.00 +0.078 C ATOM 33 C LIG 1 -4.493 -3.088 -1.522 0.00 0.00 +0.008 C ATOM 34 C LIG 1 -4.104 -1.618 -1.611 0.00 0.00 +0.025 C BRANCH 28 35 ATOM 35 O LIG 1 -1.681 -3.316 0.027 0.00 0.00 -0.384 OA ATOM 36 H LIG 1 -1.481 -3.765 0.871 0.00 0.00 +0.210 HD ENDBRANCH 28 35 ENDBRANCH 25 27 ENDBRANCH 3 25 TORSDOF 6