REMARK Name = BDB047666 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.894 -0.850 1.746 0.00 0.00 -0.491 OA ENDROOT BRANCH 1 10 ATOM 2 C LIG 1 -2.208 -1.132 -0.180 0.00 0.00 +0.040 A ATOM 3 C LIG 1 -3.395 -0.816 -0.855 0.00 0.00 +0.174 A ATOM 4 C LIG 1 -4.394 0.007 -0.370 0.00 0.00 +0.049 A ATOM 5 C LIG 1 -5.379 0.015 -1.405 0.00 0.00 +0.121 A ATOM 6 N LIG 1 -4.997 -0.771 -2.426 0.00 0.00 -0.077 NA ATOM 7 C LIG 1 -4.231 0.575 0.905 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -3.057 0.295 1.622 0.00 0.00 +0.047 A ATOM 9 O LIG 1 -3.756 -1.271 -2.085 0.00 0.00 -0.354 OA ATOM 10 C LIG 1 -2.060 -0.536 1.094 0.00 0.00 +0.127 A BRANCH 5 11 ATOM 11 C LIG 1 -6.654 0.725 -1.443 0.00 0.00 +0.004 A ATOM 12 C LIG 1 -6.745 2.062 -1.031 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -7.971 2.732 -1.069 0.00 0.00 +0.001 A ATOM 14 C LIG 1 -9.114 2.073 -1.518 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -9.033 0.746 -1.937 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -7.808 0.076 -1.904 0.00 0.00 +0.010 A ENDBRANCH 5 11 BRANCH 2 17 ATOM 17 C LIG 1 -1.150 -2.019 -0.785 0.00 0.00 +0.042 C BRANCH 17 19 ATOM 18 C LIG 1 0.985 -2.108 -2.121 0.00 0.00 +0.004 C ATOM 19 C LIG 1 -0.048 -1.205 -1.465 0.00 0.00 +0.001 C ENDBRANCH 17 19 ENDBRANCH 2 17 ENDBRANCH 1 10 BRANCH 1 20 ATOM 20 C LIG 1 -0.635 -0.228 3.002 0.00 0.00 +0.232 C BRANCH 20 21 ATOM 21 C LIG 1 0.734 -0.680 3.497 0.00 0.00 +0.082 C BRANCH 21 22 ATOM 22 C LIG 1 1.853 -0.263 2.546 0.00 0.00 +0.232 C BRANCH 22 23 ATOM 23 O LIG 1 3.095 -0.687 3.124 0.00 0.00 -0.491 OA BRANCH 23 24 ATOM 24 C LIG 1 4.154 -0.133 2.430 0.00 0.00 +0.130 A ATOM 25 C LIG 1 4.559 -0.597 1.159 0.00 0.00 +0.041 A ATOM 26 C LIG 1 4.106 -1.620 0.279 0.00 0.00 +0.031 A ATOM 27 C LIG 1 4.905 -1.601 -0.841 0.00 0.00 +0.087 A ATOM 28 N LIG 1 5.833 -0.606 -0.677 0.00 0.00 -0.336 N ATOM 29 C LIG 1 5.660 0.014 0.545 0.00 0.00 +0.053 A ATOM 30 C LIG 1 6.374 1.053 1.166 0.00 0.00 +0.026 A ATOM 31 C LIG 1 5.972 1.463 2.441 0.00 0.00 +0.006 A ATOM 32 C LIG 1 4.881 0.873 3.072 0.00 0.00 +0.046 A BRANCH 28 33 ATOM 33 C LIG 1 6.897 -0.312 -1.626 0.00 0.00 +0.242 C BRANCH 33 34 ATOM 34 C LIG 1 6.593 0.888 -2.481 0.00 0.00 +0.325 C ATOM 35 O LIG 1 5.504 1.338 -2.795 0.00 0.00 -0.249 OA BRANCH 34 36 ATOM 36 O LIG 1 7.717 1.459 -2.971 0.00 0.00 -0.479 OA ATOM 37 H LIG 1 7.380 2.203 -3.516 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 28 33 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 12