REMARK Name = BDB047216 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.493 -1.288 0.082 0.00 0.00 +0.129 C ATOM 2 C LIG 1 -1.138 -0.516 0.533 0.00 0.00 +0.204 C ATOM 3 C LIG 1 -0.386 -1.595 1.366 0.00 0.00 +0.061 C ATOM 4 C LIG 1 0.041 -2.814 0.536 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -0.937 -3.123 -0.595 0.00 0.00 +0.109 C ATOM 6 N LIG 1 -2.281 -2.749 -0.185 0.00 0.00 -0.290 N ATOM 7 C LIG 1 -3.226 -3.767 -0.068 0.00 0.00 +0.249 C ATOM 8 O LIG 1 -3.026 -4.936 -0.385 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.308 -0.018 -0.732 0.00 0.00 +0.261 C ATOM 10 N LIG 1 1.080 0.148 -0.722 0.00 0.00 -0.298 N ATOM 11 C LIG 1 1.968 0.225 0.441 0.00 0.00 +0.111 C ATOM 12 C LIG 1 3.045 1.292 0.269 0.00 0.00 +0.063 C ATOM 13 C LIG 1 3.915 1.038 -0.967 0.00 0.00 +0.176 C ATOM 14 C LIG 1 3.207 0.164 -2.004 0.00 0.00 +0.063 C ATOM 15 C LIG 1 1.710 0.429 -2.018 0.00 0.00 +0.111 C ATOM 16 O LIG 1 -0.902 0.259 -1.782 0.00 0.00 -0.271 OA BRANCH 13 17 ATOM 17 O LIG 1 5.110 0.344 -0.557 0.00 0.00 -0.487 OA BRANCH 17 18 ATOM 18 C LIG 1 6.240 1.086 -0.790 0.00 0.00 +0.138 A ATOM 19 C LIG 1 7.091 0.761 -1.852 0.00 0.00 +0.093 A ATOM 20 C LIG 1 8.255 1.514 -2.052 0.00 0.00 +0.022 A ATOM 21 C LIG 1 8.574 2.564 -1.182 0.00 0.00 +0.001 A ATOM 22 C LIG 1 7.730 2.867 -0.113 0.00 0.00 +0.004 A ATOM 23 C LIG 1 6.567 2.124 0.091 0.00 0.00 +0.047 A BRANCH 19 24 ATOM 24 C LIG 1 6.790 -0.321 -2.744 0.00 0.00 +0.103 C ATOM 25 N LIG 1 6.558 -1.173 -3.499 0.00 0.00 -0.191 NA ENDBRANCH 19 24 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 2 9 BRANCH 7 26 ATOM 26 C LIG 1 -4.553 -3.481 0.493 0.00 0.00 +0.067 A ATOM 27 C LIG 1 -5.720 -3.627 -0.263 0.00 0.00 +0.070 A ATOM 28 C LIG 1 -6.950 -3.405 0.376 0.00 0.00 +0.033 A ATOM 29 C LIG 1 -6.958 -3.065 1.721 0.00 0.00 +0.111 A ATOM 30 N LIG 1 -5.841 -2.948 2.469 0.00 0.00 -0.262 NA ATOM 31 C LIG 1 -4.662 -3.177 1.844 0.00 0.00 +0.124 A BRANCH 27 32 ATOM 32 C LIG 1 -5.674 -4.035 -1.710 0.00 0.00 +0.418 C ATOM 33 F LIG 1 -5.524 -5.374 -1.884 0.00 0.00 -0.166 F ATOM 34 F LIG 1 -4.687 -3.427 -2.420 0.00 0.00 -0.166 F ATOM 35 F LIG 1 -6.829 -3.714 -2.367 0.00 0.00 -0.166 F ENDBRANCH 27 32 ENDBRANCH 7 26 BRANCH 1 36 ATOM 36 C LIG 1 -3.394 -0.662 -1.011 0.00 0.00 +0.027 C BRANCH 36 38 ATOM 37 C LIG 1 -4.792 1.276 -1.805 0.00 0.00 +0.004 C ATOM 38 C LIG 1 -3.813 0.784 -0.749 0.00 0.00 -0.001 C ENDBRANCH 36 38 ENDBRANCH 1 36 BRANCH 2 39 ATOM 39 O LIG 1 -1.651 0.485 1.442 0.00 0.00 -0.475 OA BRANCH 39 40 ATOM 40 C LIG 1 -0.873 1.547 1.775 0.00 0.00 +0.122 A ATOM 41 C LIG 1 -0.401 1.619 3.085 0.00 0.00 +0.046 A ATOM 42 C LIG 1 0.350 2.722 3.498 0.00 0.00 +0.016 A ATOM 43 C LIG 1 0.615 3.776 2.610 0.00 0.00 +0.055 A ATOM 44 C LIG 1 0.086 3.715 1.311 0.00 0.00 +0.016 A ATOM 45 C LIG 1 -0.661 2.608 0.899 0.00 0.00 +0.046 A BRANCH 43 46 ATOM 46 C LIG 1 1.415 4.974 3.063 0.00 0.00 +0.417 C ATOM 47 F LIG 1 2.411 4.644 3.933 0.00 0.00 -0.166 F ATOM 48 F LIG 1 2.027 5.627 2.035 0.00 0.00 -0.166 F ATOM 49 F LIG 1 0.649 5.902 3.699 0.00 0.00 -0.166 F ENDBRANCH 43 46 ENDBRANCH 39 40 ENDBRANCH 2 39 TORSDOF 11