REMARK Name = BDB007176 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.395 0.307 1.371 0.00 0.00 +0.162 A ATOM 2 C LIG 1 2.749 -0.941 1.312 0.00 0.00 +0.162 A ATOM 3 C LIG 1 1.500 -1.043 0.693 0.00 0.00 +0.055 A ATOM 4 C LIG 1 0.882 0.085 0.125 0.00 0.00 -0.015 A ATOM 5 C LIG 1 -0.471 -0.034 -0.555 0.00 0.00 +0.142 C ATOM 6 N LIG 1 -1.237 1.234 -0.537 0.00 0.00 -0.256 N ATOM 7 C LIG 1 -0.598 2.468 -0.649 0.00 0.00 +0.225 C ATOM 8 C LIG 1 0.912 2.506 -0.506 0.00 0.00 +0.132 C ATOM 9 O LIG 1 -1.187 3.541 -0.822 0.00 0.00 -0.275 OA ATOM 10 C LIG 1 1.534 1.317 0.166 0.00 0.00 -0.030 A ATOM 11 C LIG 1 2.793 1.421 0.777 0.00 0.00 +0.053 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -2.662 1.137 -0.726 0.00 0.00 +0.079 A ATOM 13 C LIG 1 -3.466 0.306 0.075 0.00 0.00 +0.143 A ATOM 14 C LIG 1 -4.834 0.151 -0.178 0.00 0.00 +0.051 A ATOM 15 C LIG 1 -5.444 0.857 -1.219 0.00 0.00 -0.047 A ATOM 16 C LIG 1 -6.918 0.730 -1.464 0.00 0.00 +0.044 C ATOM 17 C LIG 1 -4.667 1.730 -1.985 0.00 0.00 +0.005 A ATOM 18 C LIG 1 -3.294 1.864 -1.744 0.00 0.00 +0.027 A BRANCH 13 19 ATOM 19 O LIG 1 -2.957 -0.376 1.152 0.00 0.00 -0.479 OA BRANCH 19 20 ATOM 20 C LIG 1 -2.966 0.463 2.310 0.00 0.00 +0.349 C BRANCH 20 21 ATOM 21 C LIG 1 -2.096 -0.133 3.398 0.00 0.00 +0.343 C ATOM 22 O LIG 1 -2.358 -0.173 4.590 0.00 0.00 -0.247 OA BRANCH 21 23 ATOM 23 O LIG 1 -0.907 -0.586 2.951 0.00 0.00 -0.478 OA ATOM 24 H LIG 1 -0.440 -0.891 3.756 0.00 0.00 +0.295 HD ENDBRANCH 21 23 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 13 19 ENDBRANCH 6 12 BRANCH 5 25 ATOM 25 C LIG 1 -0.391 -0.629 -1.968 0.00 0.00 -0.022 A ATOM 26 C LIG 1 -1.317 -1.622 -2.343 0.00 0.00 +0.007 A ATOM 27 C LIG 1 -1.296 -2.180 -3.623 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -0.349 -1.750 -4.548 0.00 0.00 +0.041 A ATOM 29 CL LIG 1 -0.320 -2.437 -6.123 0.00 0.00 -0.084 Cl ATOM 30 C LIG 1 0.573 -0.766 -4.202 0.00 0.00 +0.020 A ATOM 31 C LIG 1 0.550 -0.206 -2.921 0.00 0.00 +0.007 A ENDBRANCH 5 25 BRANCH 1 32 ATOM 32 O LIG 1 4.623 0.325 1.981 0.00 0.00 -0.489 OA BRANCH 32 34 ATOM 33 C LIG 1 6.138 2.130 1.440 0.00 0.00 +0.048 C ATOM 34 C LIG 1 5.143 1.570 2.443 0.00 0.00 +0.226 C ENDBRANCH 32 34 ENDBRANCH 1 32 BRANCH 2 35 ATOM 35 O LIG 1 3.400 -1.989 1.912 0.00 0.00 -0.489 OA BRANCH 35 36 ATOM 36 C LIG 1 2.934 -3.306 1.629 0.00 0.00 +0.226 C ATOM 37 C LIG 1 3.925 -4.290 2.226 0.00 0.00 +0.048 C ENDBRANCH 35 36 ENDBRANCH 2 35 TORSDOF 10