REMARK Name = BDB039060 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.471 0.840 0.784 0.00 0.00 +0.403 C ATOM 2 N LIG 1 5.506 -0.033 0.315 0.00 0.00 -0.263 N ATOM 3 C LIG 1 4.139 0.468 0.223 0.00 0.00 +0.148 C ATOM 4 C LIG 1 3.095 -0.596 -0.003 0.00 0.00 +0.001 A ATOM 5 C LIG 1 3.440 -1.954 -0.193 0.00 0.00 -0.039 A ATOM 6 C LIG 1 2.447 -2.922 -0.387 0.00 0.00 +0.006 A ATOM 7 C LIG 1 1.092 -2.582 -0.425 0.00 0.00 +0.028 A ATOM 8 C LIG 1 0.756 -1.234 -0.253 0.00 0.00 +0.069 A ATOM 9 N LIG 1 -0.445 -0.541 -0.221 0.00 0.00 -0.324 N ATOM 10 C LIG 1 -0.149 0.806 -0.061 0.00 0.00 +0.114 A ATOM 11 N LIG 1 1.151 0.976 0.068 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 4.888 -2.371 -0.129 0.00 0.00 +0.054 C ATOM 13 C LIG 1 1.726 -0.258 -0.053 0.00 0.00 +0.094 A ATOM 14 C LIG 1 5.826 -1.216 -0.472 0.00 0.00 +0.116 C ATOM 15 O LIG 1 6.227 1.941 1.264 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -1.115 1.966 -0.029 0.00 0.00 +0.056 C ATOM 17 C LIG 1 -1.861 2.165 -1.357 0.00 0.00 +0.026 C ATOM 18 C LIG 1 -2.770 3.409 -1.344 0.00 0.00 +0.098 C ATOM 19 C LIG 1 -3.408 3.686 0.025 0.00 0.00 +0.015 C ATOM 20 C LIG 1 -3.442 2.451 0.916 0.00 0.00 +0.001 C ATOM 21 C LIG 1 -2.032 1.942 1.206 0.00 0.00 +0.011 C BRANCH 18 22 ATOM 22 C LIG 1 -2.031 4.641 -1.822 0.00 0.00 +0.308 C ATOM 23 O LIG 1 -0.828 4.780 -1.955 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 -2.870 5.656 -2.115 0.00 0.00 -0.480 OA ATOM 25 H LIG 1 -2.272 6.377 -2.405 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 18 22 ENDBRANCH 10 16 BRANCH 1 27 ATOM 26 C LIG 1 8.755 1.215 1.142 0.00 0.00 +0.282 C ATOM 27 O LIG 1 7.733 0.342 0.660 0.00 0.00 -0.454 OA ENDBRANCH 1 27 BRANCH 9 28 ATOM 28 C LIG 1 -1.778 -1.143 -0.318 0.00 0.00 +0.090 C ATOM 29 C LIG 1 -2.023 -1.743 -1.706 0.00 0.00 +0.031 C BRANCH 28 30 ATOM 30 C LIG 1 -2.051 -2.130 0.839 0.00 0.00 +0.060 C BRANCH 30 31 ATOM 31 C LIG 1 -3.518 -2.450 1.019 0.00 0.00 -0.043 A ATOM 32 C LIG 1 -4.066 -3.618 0.466 0.00 0.00 +0.045 A ATOM 33 C LIG 1 -5.421 -3.895 0.626 0.00 0.00 +0.159 A ATOM 34 F LIG 1 -5.929 -5.012 0.087 0.00 0.00 -0.202 F ATOM 35 C LIG 1 -6.240 -3.023 1.332 0.00 0.00 +0.158 A ATOM 36 F LIG 1 -7.544 -3.292 1.482 0.00 0.00 -0.202 F ATOM 37 C LIG 1 -5.714 -1.863 1.889 0.00 0.00 +0.041 A ATOM 38 C LIG 1 -4.355 -1.577 1.734 0.00 0.00 +0.006 A ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 9 28 TORSDOF 7