REMARK Name = BDB040674 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.734 1.417 -1.388 0.00 0.00 -0.015 A ATOM 2 C LIG 1 2.342 2.152 -2.517 0.00 0.00 +0.015 A ATOM 3 C LIG 1 1.048 2.649 -2.579 0.00 0.00 -0.008 A ATOM 4 C LIG 1 0.400 3.396 -3.706 0.00 0.00 +0.199 C ATOM 5 C LIG 1 -0.800 4.041 -3.003 0.00 0.00 +0.082 C ATOM 6 C LIG 1 -1.183 3.072 -1.880 0.00 0.00 +0.141 C ATOM 7 C LIG 1 -2.256 2.061 -2.299 0.00 0.00 +0.252 C ATOM 8 O LIG 1 -2.211 1.319 -3.271 0.00 0.00 -0.272 OA ATOM 9 N LIG 1 -3.266 2.126 -1.380 0.00 0.00 -0.215 N ATOM 10 C LIG 1 -2.988 3.051 -0.421 0.00 0.00 +0.310 C ATOM 11 O LIG 1 -3.629 3.266 0.594 0.00 0.00 -0.252 OA ATOM 12 N LIG 1 -1.829 3.710 -0.765 0.00 0.00 -0.281 N ATOM 13 H LIG 1 -1.356 4.279 -0.076 0.00 0.00 +0.152 HD ATOM 14 F LIG 1 1.174 4.365 -4.255 0.00 0.00 -0.240 F ATOM 15 C LIG 1 0.134 2.434 -1.541 0.00 0.00 -0.009 A ATOM 16 C LIG 1 0.494 1.694 -0.427 0.00 0.00 +0.007 A ATOM 17 C LIG 1 1.798 1.188 -0.356 0.00 0.00 +0.009 A ENDROOT BRANCH 1 21 ATOM 18 N LIG 1 5.986 0.122 -0.500 0.00 0.00 -0.269 N ATOM 19 N LIG 1 6.178 0.109 -1.833 0.00 0.00 -0.179 NA ATOM 20 C LIG 1 5.012 0.546 -2.318 0.00 0.00 +0.142 A ATOM 21 C LIG 1 4.085 0.884 -1.304 0.00 0.00 +0.020 A ATOM 22 C LIG 1 4.768 0.621 -0.134 0.00 0.00 +0.116 A BRANCH 18 23 ATOM 23 C LIG 1 7.080 -0.264 0.384 0.00 0.00 +0.170 C BRANCH 23 24 ATOM 24 C LIG 1 7.095 -1.731 0.803 0.00 0.00 +0.088 C ATOM 25 C LIG 1 5.840 -2.251 1.560 0.00 0.00 +0.186 C ATOM 26 O LIG 1 5.336 -2.878 0.352 0.00 0.00 -0.376 OA ATOM 27 C LIG 1 6.670 -2.818 -0.228 0.00 0.00 +0.186 C BRANCH 24 29 ATOM 28 C LIG 1 9.507 -2.182 0.691 0.00 0.00 +0.105 C ATOM 29 N LIG 1 8.313 -2.206 1.539 0.00 0.00 -0.297 NA ATOM 30 C LIG 1 8.545 -1.449 2.769 0.00 0.00 +0.105 C ENDBRANCH 24 29 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 1 21 BRANCH 9 31 ATOM 31 C LIG 1 -4.349 1.175 -1.282 0.00 0.00 +0.213 C BRANCH 31 32 ATOM 32 C LIG 1 -3.901 0.005 -0.385 0.00 0.00 +0.235 C ATOM 33 N LIG 1 -4.836 -1.002 -0.101 0.00 0.00 -0.278 N ATOM 34 O LIG 1 -2.752 -0.034 0.059 0.00 0.00 -0.274 OA BRANCH 33 35 ATOM 35 C LIG 1 -4.421 -2.250 0.749 0.00 0.00 +0.179 C ATOM 36 C LIG 1 -3.003 -2.817 0.532 0.00 0.00 +0.197 C ATOM 37 O LIG 1 -2.699 -2.684 1.945 0.00 0.00 -0.375 OA ATOM 38 C LIG 1 -3.916 -1.929 2.162 0.00 0.00 +0.197 C BRANCH 35 39 ATOM 39 C LIG 1 -5.390 -3.422 0.742 0.00 0.00 +0.415 C ATOM 40 F LIG 1 -4.929 -4.501 1.417 0.00 0.00 -0.168 F ATOM 41 F LIG 1 -6.577 -3.088 1.299 0.00 0.00 -0.168 F ATOM 42 F LIG 1 -5.638 -3.818 -0.532 0.00 0.00 -0.168 F ENDBRANCH 35 39 ENDBRANCH 33 35 BRANCH 33 43 ATOM 43 C LIG 1 -6.271 -0.795 -0.361 0.00 0.00 +0.144 C BRANCH 43 44 ATOM 44 C LIG 1 -7.042 -0.239 0.820 0.00 0.00 -0.030 A ATOM 45 C LIG 1 -8.379 -0.638 1.004 0.00 0.00 +0.008 A ATOM 46 C LIG 1 -9.141 -0.129 2.057 0.00 0.00 +0.038 A ATOM 47 C LIG 1 -8.577 0.793 2.927 0.00 0.00 +0.123 A ATOM 48 F LIG 1 -9.308 1.284 3.936 0.00 0.00 -0.205 F ATOM 49 C LIG 1 -7.266 1.217 2.760 0.00 0.00 +0.038 A ATOM 50 C LIG 1 -6.501 0.708 1.708 0.00 0.00 +0.008 A ENDBRANCH 43 44 ENDBRANCH 33 43 ENDBRANCH 31 32 ENDBRANCH 9 31 TORSDOF 10