REMARK Name = BDB019694 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.755 0.835 0.722 0.00 0.00 +0.126 A ATOM 2 N LIG 1 -1.762 1.724 0.552 0.00 0.00 -0.242 NA ATOM 3 C LIG 1 -2.984 1.244 0.217 0.00 0.00 +0.076 A ATOM 4 C LIG 1 -3.219 -0.124 0.053 0.00 0.00 +0.034 A ATOM 5 C LIG 1 -2.174 -1.038 0.229 0.00 0.00 -0.024 A ATOM 6 C LIG 1 -0.923 -0.540 0.597 0.00 0.00 +0.038 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -4.037 2.263 0.050 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -4.967 2.250 -1.005 0.00 0.00 +0.129 A ATOM 9 C LIG 1 -5.982 3.209 -1.098 0.00 0.00 +0.047 A ATOM 10 C LIG 1 -6.060 4.236 -0.160 0.00 0.00 +0.016 A ATOM 11 C LIG 1 -5.134 4.307 0.888 0.00 0.00 +0.056 A ATOM 12 C LIG 1 -4.130 3.324 0.975 0.00 0.00 +0.026 A BRANCH 11 13 ATOM 13 C LIG 1 -5.188 5.432 1.894 0.00 0.00 +0.417 C ATOM 14 F LIG 1 -4.839 5.041 3.151 0.00 0.00 -0.166 F ATOM 15 F LIG 1 -4.355 6.458 1.571 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -6.430 5.982 2.010 0.00 0.00 -0.166 F ENDBRANCH 11 13 BRANCH 8 17 ATOM 17 O LIG 1 -4.933 1.268 -1.967 0.00 0.00 -0.494 OA ATOM 18 C LIG 1 -4.199 1.729 -3.105 0.00 0.00 +0.277 C ENDBRANCH 8 17 ENDBRANCH 3 7 BRANCH 1 21 ATOM 19 N LIG 1 1.668 0.691 0.507 0.00 0.00 -0.304 N ATOM 20 H LIG 1 1.486 -0.014 -0.193 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 0.602 1.407 1.021 0.00 0.00 +0.263 C ATOM 22 O LIG 1 0.736 2.439 1.668 0.00 0.00 -0.269 OA BRANCH 19 23 ATOM 23 C LIG 1 3.045 1.132 0.650 0.00 0.00 +0.101 C ATOM 24 C LIG 1 3.430 2.097 -0.472 0.00 0.00 +0.033 C BRANCH 23 27 ATOM 25 C LIG 1 5.637 -1.387 1.887 0.00 0.00 +0.124 A ATOM 26 C LIG 1 4.796 -0.276 1.812 0.00 0.00 +0.051 A ATOM 27 C LIG 1 3.963 -0.079 0.696 0.00 0.00 -0.021 A ATOM 28 C LIG 1 3.987 -1.026 -0.346 0.00 0.00 +0.051 A ATOM 29 C LIG 1 4.802 -2.155 -0.262 0.00 0.00 +0.124 A ATOM 30 C LIG 1 5.633 -2.318 0.847 0.00 0.00 +0.091 A BRANCH 25 32 ATOM 31 C LIG 1 6.549 -0.756 3.992 0.00 0.00 +0.277 C ATOM 32 O LIG 1 6.491 -1.681 2.914 0.00 0.00 -0.495 OA ENDBRANCH 25 32 BRANCH 29 33 ATOM 33 O LIG 1 4.883 -3.148 -1.199 0.00 0.00 -0.495 OA ATOM 34 C LIG 1 3.794 -3.246 -2.114 0.00 0.00 +0.277 C ENDBRANCH 29 33 ENDBRANCH 23 27 ENDBRANCH 19 23 ENDBRANCH 1 21 BRANCH 5 35 ATOM 35 C LIG 1 -2.382 -2.514 -0.003 0.00 0.00 +0.158 C BRANCH 35 36 ATOM 36 N LIG 1 -1.555 -2.986 -1.105 0.00 0.00 -0.330 N ATOM 37 C LIG 1 -0.429 -3.776 -1.031 0.00 0.00 +0.107 A ATOM 38 C LIG 1 0.103 -4.368 0.224 0.00 0.00 +0.086 C ATOM 39 N LIG 1 0.106 -3.926 -2.227 0.00 0.00 -0.241 NA ATOM 40 C LIG 1 -0.718 -3.268 -3.098 0.00 0.00 +0.130 A ATOM 41 C LIG 1 -1.762 -2.682 -2.427 0.00 0.00 +0.107 A ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 10