REMARK Name = BDB053986 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.888 1.265 1.611 0.00 0.00 +0.121 A ATOM 2 C LIG 1 1.766 0.242 1.254 0.00 0.00 +0.051 A ATOM 3 C LIG 1 3.055 0.535 0.768 0.00 0.00 -0.023 A ATOM 4 C LIG 1 3.965 -0.608 0.381 0.00 0.00 +0.144 C ATOM 5 N LIG 1 5.316 -0.239 -0.036 0.00 0.00 -0.280 N ATOM 6 C LIG 1 5.831 1.076 0.400 0.00 0.00 +0.189 C ATOM 7 C LIG 1 4.824 2.193 0.105 0.00 0.00 +0.069 C ATOM 8 C LIG 1 6.088 -1.276 -0.536 0.00 0.00 +0.240 C ATOM 9 O LIG 1 5.612 -2.369 -0.839 0.00 0.00 -0.271 OA ATOM 10 C LIG 1 3.459 1.872 0.649 0.00 0.00 -0.040 A ATOM 11 C LIG 1 2.574 2.897 0.994 0.00 0.00 +0.007 A ATOM 12 C LIG 1 1.301 2.591 1.476 0.00 0.00 +0.046 A ENDROOT BRANCH 6 13 ATOM 13 C LIG 1 6.261 1.128 1.874 0.00 0.00 +0.326 C ATOM 14 O LIG 1 6.652 2.124 2.465 0.00 0.00 -0.249 OA BRANCH 13 15 ATOM 15 O LIG 1 6.241 -0.061 2.510 0.00 0.00 -0.479 OA ATOM 16 H LIG 1 6.532 0.143 3.424 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 6 13 BRANCH 8 17 ATOM 17 C LIG 1 7.544 -1.036 -0.705 0.00 0.00 +0.063 C ATOM 18 C LIG 1 8.223 -1.681 -1.668 0.00 0.00 -0.018 C BRANCH 18 19 ATOM 19 C LIG 1 9.663 -1.568 -1.912 0.00 0.00 +0.012 C ATOM 20 C LIG 1 10.224 -0.261 -2.409 0.00 0.00 +0.008 C ATOM 21 C LIG 1 10.145 -1.441 -3.333 0.00 0.00 +0.008 C ENDBRANCH 18 19 ENDBRANCH 8 17 BRANCH 1 22 ATOM 22 O LIG 1 -0.384 1.118 2.084 0.00 0.00 -0.492 OA BRANCH 22 23 ATOM 23 C LIG 1 -0.911 -0.197 2.285 0.00 0.00 +0.235 C BRANCH 23 24 ATOM 24 C LIG 1 -1.489 -0.785 0.998 0.00 0.00 +0.100 C BRANCH 24 27 ATOM 25 C LIG 1 -2.082 2.028 -0.766 0.00 0.00 +0.088 C ATOM 26 C LIG 1 -2.958 1.027 -0.135 0.00 0.00 +0.126 A ATOM 27 C LIG 1 -2.757 -0.123 0.591 0.00 0.00 +0.086 A ATOM 28 N LIG 1 -3.976 -0.656 0.941 0.00 0.00 -0.214 NA ATOM 29 C LIG 1 -4.888 0.165 0.434 0.00 0.00 +0.220 A ATOM 30 O LIG 1 -4.303 1.222 -0.240 0.00 0.00 -0.441 OA BRANCH 29 31 ATOM 31 C LIG 1 -6.304 0.043 0.528 0.00 0.00 +0.063 C ATOM 32 C LIG 1 -6.882 -0.979 1.181 0.00 0.00 -0.022 C BRANCH 32 33 ATOM 33 C LIG 1 -8.355 -1.229 1.364 0.00 0.00 +0.027 C BRANCH 33 34 ATOM 34 C LIG 1 -9.343 -0.441 0.491 0.00 0.00 +0.007 C BRANCH 34 35 ATOM 35 C LIG 1 -9.302 -0.765 -1.017 0.00 0.00 -0.017 C ATOM 36 C LIG 1 -9.669 -2.221 -1.312 0.00 0.00 +0.007 C ATOM 37 C LIG 1 -10.256 0.168 -1.769 0.00 0.00 +0.007 C ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 29 31 ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 12