REMARK Name = BDB045496 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.012 1.931 2.534 0.00 0.00 +0.100 A ATOM 2 C LIG 1 -0.341 2.339 2.288 0.00 0.00 +0.029 A ATOM 3 C LIG 1 -0.613 3.293 3.261 0.00 0.00 +0.066 A ATOM 4 C LIG 1 -1.839 3.954 3.364 0.00 0.00 +0.029 A ATOM 5 C LIG 1 -2.824 3.615 2.429 0.00 0.00 +0.025 A ATOM 6 C LIG 1 -2.601 2.652 1.435 0.00 0.00 +0.034 A ATOM 7 N LIG 1 0.529 3.385 4.003 0.00 0.00 -0.276 N ATOM 8 H LIG 1 0.699 3.984 4.802 0.00 0.00 +0.189 HD ATOM 9 C LIG 1 -1.361 2.004 1.368 0.00 0.00 +0.035 A ATOM 10 N LIG 1 1.515 2.570 3.606 0.00 0.00 -0.173 NA ENDROOT BRANCH 1 14 ATOM 11 C LIG 1 3.452 -0.894 0.420 0.00 0.00 +0.121 A ATOM 12 C LIG 1 2.555 -0.075 -0.272 0.00 0.00 +0.046 A ATOM 13 C LIG 1 1.754 0.850 0.407 0.00 0.00 +0.013 A ATOM 14 C LIG 1 1.830 0.963 1.799 0.00 0.00 +0.003 A ATOM 15 C LIG 1 2.732 0.139 2.488 0.00 0.00 +0.013 A ATOM 16 C LIG 1 3.534 -0.785 1.806 0.00 0.00 +0.046 A BRANCH 11 17 ATOM 17 O LIG 1 4.174 -1.736 -0.375 0.00 0.00 -0.489 OA BRANCH 17 22 ATOM 18 C LIG 1 8.884 -2.455 -1.843 0.00 0.00 +0.104 C ATOM 19 N LIG 1 7.913 -3.141 -0.992 0.00 0.00 -0.305 NA ATOM 20 C LIG 1 7.751 -2.472 0.306 0.00 0.00 +0.087 C ATOM 21 C LIG 1 6.473 -1.650 0.410 0.00 0.00 +0.060 C ATOM 22 C LIG 1 5.228 -2.523 0.203 0.00 0.00 +0.176 C ATOM 23 C LIG 1 5.506 -3.686 -0.762 0.00 0.00 +0.060 C ATOM 24 C LIG 1 6.648 -3.344 -1.715 0.00 0.00 +0.087 C ENDBRANCH 17 22 ENDBRANCH 11 17 ENDBRANCH 1 14 BRANCH 6 25 ATOM 25 N LIG 1 -3.671 2.398 0.548 0.00 0.00 -0.285 N ATOM 26 H LIG 1 -4.511 2.937 0.719 0.00 0.00 +0.155 HD ATOM 27 C LIG 1 -3.694 1.519 -0.530 0.00 0.00 +0.225 C ATOM 28 O LIG 1 -2.760 0.799 -0.874 0.00 0.00 -0.275 OA BRANCH 27 29 ATOM 29 C LIG 1 -5.059 1.507 -1.256 0.00 0.00 +0.109 C BRANCH 29 30 ATOM 30 C LIG 1 -5.995 0.370 -0.798 0.00 0.00 +0.005 C ATOM 31 C LIG 1 -5.474 -1.062 -0.946 0.00 0.00 +0.004 C ATOM 32 C LIG 1 -6.374 -1.901 -0.036 0.00 0.00 +0.000 C ATOM 33 C LIG 1 -7.068 -0.920 0.907 0.00 0.00 +0.000 C ATOM 34 C LIG 1 -6.378 0.418 0.683 0.00 0.00 +0.004 C ENDBRANCH 29 30 BRANCH 29 35 ATOM 35 C LIG 1 -4.912 1.566 -2.769 0.00 0.00 -0.028 A ATOM 36 C LIG 1 -5.547 2.502 -3.570 0.00 0.00 +0.049 A ATOM 37 S LIG 1 -5.210 2.305 -5.234 0.00 0.00 -0.105 S ATOM 38 C LIG 1 -4.199 0.966 -4.923 0.00 0.00 +0.045 A ATOM 39 C LIG 1 -4.123 0.679 -3.579 0.00 0.00 +0.012 A ENDBRANCH 29 35 ENDBRANCH 27 29 ENDBRANCH 6 25 TORSDOF 7