REMARK Name = BDB038957 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.336 -1.800 0.442 0.00 0.00 +0.403 C ATOM 2 N LIG 1 5.494 -0.823 -0.058 0.00 0.00 -0.263 N ATOM 3 C LIG 1 4.063 -1.109 -0.054 0.00 0.00 +0.148 C ATOM 4 C LIG 1 3.182 0.081 -0.340 0.00 0.00 +0.001 A ATOM 5 C LIG 1 3.720 1.348 -0.662 0.00 0.00 -0.039 A ATOM 6 C LIG 1 2.877 2.438 -0.910 0.00 0.00 +0.006 A ATOM 7 C LIG 1 1.485 2.310 -0.874 0.00 0.00 +0.028 A ATOM 8 C LIG 1 0.957 1.049 -0.570 0.00 0.00 +0.069 A ATOM 9 N LIG 1 -0.331 0.555 -0.438 0.00 0.00 -0.324 N ATOM 10 C LIG 1 -0.235 -0.801 -0.154 0.00 0.00 +0.114 A ATOM 11 N LIG 1 1.030 -1.160 -0.061 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 5.216 1.540 -0.681 0.00 0.00 +0.054 C ATOM 13 C LIG 1 1.778 -0.044 -0.314 0.00 0.00 +0.094 A ATOM 14 C LIG 1 5.951 0.231 -0.955 0.00 0.00 +0.116 C ATOM 15 O LIG 1 5.949 -2.811 1.017 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -1.363 -1.789 0.022 0.00 0.00 +0.055 C ATOM 17 C LIG 1 -2.164 -2.015 -1.263 0.00 0.00 +0.012 C ATOM 18 C LIG 1 -3.200 -3.126 -1.086 0.00 0.00 +0.015 C ATOM 19 C LIG 1 -4.038 -2.992 0.197 0.00 0.00 +0.098 C ATOM 20 C LIG 1 -3.729 -1.732 1.011 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -2.235 -1.505 1.255 0.00 0.00 +0.012 C BRANCH 19 22 ATOM 22 C LIG 1 -3.953 -4.222 1.078 0.00 0.00 +0.308 C ATOM 23 O LIG 1 -4.902 -4.802 1.581 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 -2.696 -4.630 1.325 0.00 0.00 -0.480 OA ATOM 25 H LIG 1 -2.802 -5.406 1.915 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 19 22 ENDBRANCH 10 16 BRANCH 1 27 ATOM 26 C LIG 1 8.550 -2.503 0.739 0.00 0.00 +0.282 C ATOM 27 O LIG 1 7.651 -1.518 0.229 0.00 0.00 -0.454 OA ENDBRANCH 1 27 BRANCH 9 28 ATOM 28 C LIG 1 -1.563 1.339 -0.565 0.00 0.00 +0.090 C ATOM 29 C LIG 1 -1.761 1.844 -1.999 0.00 0.00 +0.031 C BRANCH 28 30 ATOM 30 C LIG 1 -1.646 2.455 0.500 0.00 0.00 +0.060 C BRANCH 30 31 ATOM 31 C LIG 1 -3.040 3.019 0.669 0.00 0.00 -0.043 A ATOM 32 C LIG 1 -3.982 2.354 1.468 0.00 0.00 +0.045 A ATOM 33 C LIG 1 -5.268 2.871 1.606 0.00 0.00 +0.159 A ATOM 34 F LIG 1 -6.156 2.220 2.369 0.00 0.00 -0.202 F ATOM 35 C LIG 1 -5.627 4.046 0.960 0.00 0.00 +0.158 A ATOM 36 F LIG 1 -6.866 4.540 1.093 0.00 0.00 -0.202 F ATOM 37 C LIG 1 -4.705 4.721 0.167 0.00 0.00 +0.041 A ATOM 38 C LIG 1 -3.413 4.209 0.022 0.00 0.00 +0.006 A ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 9 28 TORSDOF 7