REMARK Name = BDB058082 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.771 2.206 1.177 0.00 0.00 +0.047 C ATOM 2 C LIG 1 2.870 1.251 0.449 0.00 0.00 -0.008 A ATOM 3 C LIG 1 3.275 0.563 -0.707 0.00 0.00 +0.128 A ATOM 4 C LIG 1 2.361 -0.237 -1.414 0.00 0.00 -0.008 A ATOM 5 C LIG 1 2.708 -0.894 -2.719 0.00 0.00 +0.047 C ATOM 6 C LIG 1 1.083 -0.452 -0.874 0.00 0.00 +0.010 A ATOM 7 C LIG 1 0.691 0.159 0.321 0.00 0.00 -0.046 A ATOM 8 C LIG 1 1.586 1.019 0.966 0.00 0.00 +0.010 A ENDROOT BRANCH 3 9 ATOM 9 O LIG 1 4.541 0.754 -1.196 0.00 0.00 -0.475 OA BRANCH 9 10 ATOM 10 C LIG 1 5.516 -0.223 -0.788 0.00 0.00 +0.200 C ATOM 11 C LIG 1 6.173 -0.745 -2.081 0.00 0.00 +0.067 C ATOM 12 C LIG 1 6.622 0.528 -0.022 0.00 0.00 +0.067 C BRANCH 10 13 ATOM 13 C LIG 1 5.071 -1.457 0.044 0.00 0.00 +0.348 C ATOM 14 O LIG 1 4.827 -2.577 -0.384 0.00 0.00 -0.247 OA BRANCH 13 15 ATOM 15 O LIG 1 4.937 -1.211 1.365 0.00 0.00 -0.478 OA ATOM 16 H LIG 1 4.575 -2.048 1.724 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 10 13 ENDBRANCH 9 10 ENDBRANCH 3 9 BRANCH 7 17 ATOM 17 C LIG 1 -0.694 -0.060 0.877 0.00 0.00 +0.041 C BRANCH 17 18 ATOM 18 C LIG 1 -1.667 1.028 0.417 0.00 0.00 +0.063 C BRANCH 18 19 ATOM 19 C LIG 1 -3.049 0.792 0.918 0.00 0.00 +0.085 A ATOM 20 N LIG 1 -3.372 1.091 2.181 0.00 0.00 -0.083 NA ATOM 21 O LIG 1 -4.707 0.754 2.315 0.00 0.00 -0.354 OA ATOM 22 C LIG 1 -5.182 0.256 1.136 0.00 0.00 +0.167 A ATOM 23 C LIG 1 -4.156 0.262 0.218 0.00 0.00 +0.076 A BRANCH 22 24 ATOM 24 C LIG 1 -6.585 -0.144 1.114 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -7.375 -0.107 2.275 0.00 0.00 +0.013 A ATOM 26 C LIG 1 -8.720 -0.493 2.245 0.00 0.00 +0.016 A ATOM 27 C LIG 1 -9.289 -0.921 1.050 0.00 0.00 +0.018 A ATOM 28 BR LIG 1 -11.105 -1.442 1.006 0.00 0.00 -0.050 Br ATOM 29 C LIG 1 -8.527 -0.967 -0.114 0.00 0.00 +0.016 A ATOM 30 C LIG 1 -7.182 -0.581 -0.080 0.00 0.00 +0.013 A ENDBRANCH 22 24 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 7 17 TORSDOF 8