REMARK Name = BDB036709 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.219 1.142 0.708 0.00 0.00 +0.142 A ATOM 2 C LIG 1 -2.579 0.312 -0.387 0.00 0.00 +0.078 A ATOM 3 C LIG 1 -2.287 -1.057 -0.342 0.00 0.00 +0.076 A ATOM 4 C LIG 1 -1.651 -1.534 0.802 0.00 0.00 +0.171 A ATOM 5 C LIG 1 -1.281 -0.759 1.887 0.00 0.00 +0.068 A ATOM 6 C LIG 1 -0.659 -1.692 2.763 0.00 0.00 +0.188 A ATOM 7 N LIG 1 -0.696 -2.932 2.261 0.00 0.00 -0.061 NA ATOM 8 O LIG 1 -1.300 -2.825 1.024 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 -1.583 0.616 1.846 0.00 0.00 +0.062 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -2.213 3.354 1.617 0.00 0.00 +0.277 C ATOM 11 O LIG 1 -2.541 2.474 0.546 0.00 0.00 -0.493 OA ENDBRANCH 1 11 BRANCH 2 12 ATOM 12 N LIG 1 -3.237 0.921 -1.488 0.00 0.00 -0.297 N ATOM 13 H LIG 1 -3.182 1.938 -1.391 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 -4.026 0.366 -2.437 0.00 0.00 +0.119 A ATOM 15 N LIG 1 -4.411 1.112 -3.524 0.00 0.00 -0.264 N ATOM 16 H LIG 1 -4.156 2.068 -3.735 0.00 0.00 +0.190 HD ATOM 17 N LIG 1 -5.193 0.454 -4.398 0.00 0.00 -0.177 NA ATOM 18 C LIG 1 -5.340 -0.741 -3.826 0.00 0.00 +0.068 A ATOM 19 C LIG 1 -4.637 -0.856 -2.612 0.00 0.00 +0.068 A BRANCH 18 20 ATOM 20 C LIG 1 -6.188 -1.878 -4.452 0.00 0.00 +0.040 C ATOM 21 C LIG 1 -7.579 -1.571 -4.944 0.00 0.00 +0.010 C ATOM 22 C LIG 1 -7.391 -2.397 -3.706 0.00 0.00 +0.010 C ENDBRANCH 18 20 ENDBRANCH 12 14 ENDBRANCH 2 12 BRANCH 6 23 ATOM 23 N LIG 1 -0.046 -1.515 3.998 0.00 0.00 -0.196 N ATOM 24 H LIG 1 0.365 -2.367 4.377 0.00 0.00 +0.175 HD BRANCH 23 25 ATOM 25 S LIG 1 0.877 -0.179 4.418 0.00 0.00 +0.081 S ATOM 26 O LIG 1 1.764 -0.600 5.484 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -0.046 0.913 4.647 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 1.895 0.150 2.999 0.00 0.00 +0.191 A ATOM 29 C LIG 1 1.964 1.429 2.440 0.00 0.00 +0.151 A ATOM 30 C LIG 1 2.704 1.651 1.275 0.00 0.00 +0.052 A ATOM 31 C LIG 1 3.432 0.615 0.680 0.00 0.00 -0.035 A ATOM 32 C LIG 1 3.397 -0.656 1.274 0.00 0.00 +0.052 A ATOM 33 C LIG 1 2.632 -0.902 2.425 0.00 0.00 +0.151 A BRANCH 31 34 ATOM 34 C LIG 1 4.230 0.888 -0.582 0.00 0.00 +0.045 C ATOM 35 C LIG 1 5.735 0.644 -0.397 0.00 0.00 +0.168 C ATOM 36 O LIG 1 6.451 0.950 -1.597 0.00 0.00 -0.379 OA ATOM 37 C LIG 1 6.049 0.124 -2.690 0.00 0.00 +0.160 C ATOM 38 C LIG 1 4.576 0.337 -3.013 0.00 0.00 +0.029 C ATOM 39 C LIG 1 3.708 0.084 -1.783 0.00 0.00 +0.012 C ENDBRANCH 31 34 BRANCH 29 40 ATOM 40 O LIG 1 1.274 2.501 2.934 0.00 0.00 -0.493 OA ATOM 41 C LIG 1 2.081 3.232 3.861 0.00 0.00 +0.277 C ENDBRANCH 29 40 BRANCH 33 42 ATOM 42 O LIG 1 2.572 -2.125 3.040 0.00 0.00 -0.493 OA ATOM 43 C LIG 1 3.066 -3.256 2.330 0.00 0.00 +0.277 C ENDBRANCH 33 42 ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 6 23 TORSDOF 10