REMARK Name = BDB046452 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.333 1.185 -1.796 0.00 0.00 +0.025 A ATOM 2 C LIG 1 -0.701 2.375 -1.425 0.00 0.00 +0.018 A ATOM 3 C LIG 1 0.677 2.391 -1.189 0.00 0.00 +0.018 A ATOM 4 C LIG 1 1.424 1.218 -1.323 0.00 0.00 +0.025 A ATOM 5 C LIG 1 0.791 0.030 -1.696 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -0.585 0.013 -1.932 0.00 0.00 +0.018 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 2.832 1.227 -1.072 0.00 0.00 -0.062 C ATOM 8 C LIG 1 4.013 1.208 -0.853 0.00 0.00 -0.069 C BRANCH 8 9 ATOM 9 C LIG 1 5.405 1.147 -0.581 0.00 0.00 +0.059 C ATOM 10 C LIG 1 6.122 2.250 -0.320 0.00 0.00 +0.022 C BRANCH 10 11 ATOM 11 C LIG 1 7.590 2.292 0.004 0.00 0.00 +0.257 C BRANCH 11 12 ATOM 12 O LIG 1 8.155 0.986 -0.072 0.00 0.00 -0.488 OA BRANCH 12 13 ATOM 13 C LIG 1 9.449 0.830 0.340 0.00 0.00 +0.121 A ATOM 14 C LIG 1 10.314 1.841 0.754 0.00 0.00 +0.046 A ATOM 15 C LIG 1 11.614 1.530 1.173 0.00 0.00 +0.007 A ATOM 16 C LIG 1 12.065 0.204 1.170 0.00 0.00 -0.044 A ATOM 17 C LIG 1 11.193 -0.807 0.749 0.00 0.00 +0.007 A ATOM 18 C LIG 1 9.898 -0.493 0.336 0.00 0.00 +0.046 A BRANCH 16 19 ATOM 19 C LIG 1 13.467 -0.148 1.614 0.00 0.00 +0.078 C BRANCH 19 20 ATOM 20 C LIG 1 14.351 -0.617 0.442 0.00 0.00 +0.230 C BRANCH 20 21 ATOM 21 C LIG 1 15.346 0.509 0.103 0.00 0.00 +0.334 C ATOM 22 O LIG 1 16.550 0.470 0.316 0.00 0.00 -0.248 OA BRANCH 21 23 ATOM 23 O LIG 1 14.764 1.582 -0.494 0.00 0.00 -0.479 OA ATOM 24 H LIG 1 13.802 1.495 -0.645 0.00 0.00 +0.295 HD ENDBRANCH 21 23 ENDBRANCH 20 21 BRANCH 20 25 ATOM 25 O LIG 1 14.945 -1.856 0.838 0.00 0.00 -0.365 OA BRANCH 25 26 ATOM 26 C LIG 1 15.602 -2.534 -0.231 0.00 0.00 +0.157 C ATOM 27 C LIG 1 16.083 -3.876 0.287 0.00 0.00 +0.034 C ENDBRANCH 25 26 ENDBRANCH 20 25 ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 8 9 ENDBRANCH 4 7 BRANCH 1 29 ATOM 28 C LIG 1 -3.928 1.117 -2.222 0.00 0.00 -0.069 C ATOM 29 C LIG 1 -2.743 1.161 -2.030 0.00 0.00 -0.062 C BRANCH 28 31 ATOM 30 C LIG 1 -6.202 1.166 -1.437 0.00 0.00 +0.022 C ATOM 31 C LIG 1 -5.329 1.040 -2.446 0.00 0.00 +0.059 C BRANCH 30 32 ATOM 32 C LIG 1 -7.688 1.077 -1.593 0.00 0.00 +0.257 C BRANCH 32 33 ATOM 33 O LIG 1 -8.147 0.063 -0.701 0.00 0.00 -0.488 OA BRANCH 33 37 ATOM 34 C LIG 1 -12.222 -0.778 -0.306 0.00 0.00 -0.044 A ATOM 35 C LIG 1 -11.822 0.201 -1.225 0.00 0.00 +0.007 A ATOM 36 C LIG 1 -10.468 0.514 -1.393 0.00 0.00 +0.046 A ATOM 37 C LIG 1 -9.497 -0.148 -0.641 0.00 0.00 +0.121 A ATOM 38 C LIG 1 -9.892 -1.127 0.274 0.00 0.00 +0.046 A ATOM 39 C LIG 1 -11.242 -1.442 0.443 0.00 0.00 +0.007 A BRANCH 34 40 ATOM 40 C LIG 1 -13.685 -1.096 -0.106 0.00 0.00 +0.078 C BRANCH 40 41 ATOM 41 C LIG 1 -14.275 -0.413 1.139 0.00 0.00 +0.230 C BRANCH 41 42 ATOM 42 C LIG 1 -14.726 1.015 0.828 0.00 0.00 +0.334 C ATOM 43 O LIG 1 -14.592 1.628 -0.219 0.00 0.00 -0.248 OA BRANCH 42 44 ATOM 44 O LIG 1 -15.287 1.631 1.897 0.00 0.00 -0.479 OA ATOM 45 H LIG 1 -15.530 2.521 1.563 0.00 0.00 +0.295 HD ENDBRANCH 42 44 ENDBRANCH 41 42 BRANCH 41 46 ATOM 46 O LIG 1 -15.405 -1.170 1.600 0.00 0.00 -0.365 OA BRANCH 46 48 ATOM 47 C LIG 1 -16.276 -2.939 2.948 0.00 0.00 +0.034 C ATOM 48 C LIG 1 -15.046 -2.128 2.594 0.00 0.00 +0.157 C ENDBRANCH 46 48 ENDBRANCH 41 46 ENDBRANCH 40 41 ENDBRANCH 34 40 ENDBRANCH 33 37 ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 28 31 ENDBRANCH 1 29 TORSDOF 22