REMARK Name = BDB026598 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.026 0.417 -1.380 0.00 0.00 +0.078 A ATOM 2 C LIG 1 -1.368 1.558 -0.617 0.00 0.00 +0.010 A ATOM 3 C LIG 1 -0.519 1.942 0.447 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -0.859 3.072 1.228 0.00 0.00 +0.012 A ATOM 5 C LIG 1 -2.012 3.811 0.969 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -2.851 3.436 -0.071 0.00 0.00 +0.001 A ATOM 7 C LIG 1 0.626 1.154 0.671 0.00 0.00 +0.149 A ATOM 8 N LIG 1 0.981 0.085 -0.062 0.00 0.00 -0.236 NA ATOM 9 C LIG 1 -2.534 2.324 -0.853 0.00 0.00 +0.010 A ATOM 10 C LIG 1 0.159 -0.253 -1.077 0.00 0.00 +0.138 A ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 -1.894 -0.002 -2.457 0.00 0.00 -0.190 N BRANCH 11 12 ATOM 12 S LIG 1 -2.578 -1.559 -2.334 0.00 0.00 +0.075 S ATOM 13 O LIG 1 -1.524 -2.541 -2.212 0.00 0.00 -0.150 OA ATOM 14 O LIG 1 -3.572 -1.675 -3.382 0.00 0.00 -0.150 OA BRANCH 12 18 ATOM 15 C LIG 1 -4.809 -1.298 1.649 0.00 0.00 +0.120 A ATOM 16 C LIG 1 -3.524 -1.851 1.595 0.00 0.00 +0.047 A ATOM 17 C LIG 1 -2.839 -1.949 0.382 0.00 0.00 +0.032 A ATOM 18 C LIG 1 -3.443 -1.472 -0.782 0.00 0.00 +0.109 A ATOM 19 C LIG 1 -4.734 -0.936 -0.747 0.00 0.00 +0.032 A ATOM 20 C LIG 1 -5.413 -0.847 0.472 0.00 0.00 +0.047 A BRANCH 15 22 ATOM 21 C LIG 1 -6.663 -0.694 3.010 0.00 0.00 +0.277 C ATOM 22 O LIG 1 -5.362 -1.258 2.899 0.00 0.00 -0.495 OA ENDBRANCH 15 22 ENDBRANCH 12 18 ENDBRANCH 11 12 BRANCH 11 23 ATOM 23 C LIG 1 -1.515 0.419 -3.828 0.00 0.00 +0.251 C BRANCH 23 24 ATOM 24 C LIG 1 -0.601 -0.514 -4.584 0.00 0.00 +0.324 C ATOM 25 O LIG 1 0.386 -1.083 -4.148 0.00 0.00 -0.249 OA BRANCH 24 26 ATOM 26 O LIG 1 -0.934 -0.638 -5.885 0.00 0.00 -0.479 OA ATOM 27 H LIG 1 -0.280 -1.274 -6.247 0.00 0.00 +0.295 HD ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 11 23 ENDBRANCH 1 11 BRANCH 7 28 ATOM 28 N LIG 1 1.482 1.409 1.776 0.00 0.00 -0.175 N BRANCH 28 29 ATOM 29 S LIG 1 2.920 2.204 1.425 0.00 0.00 +0.076 S ATOM 30 O LIG 1 2.662 3.213 0.415 0.00 0.00 -0.150 OA ATOM 31 O LIG 1 3.510 2.599 2.690 0.00 0.00 -0.150 OA BRANCH 29 32 ATOM 32 C LIG 1 4.004 0.995 0.699 0.00 0.00 +0.109 A ATOM 33 C LIG 1 4.959 0.353 1.493 0.00 0.00 +0.032 A ATOM 34 C LIG 1 5.852 -0.555 0.915 0.00 0.00 +0.047 A ATOM 35 C LIG 1 5.807 -0.808 -0.457 0.00 0.00 +0.120 A ATOM 36 C LIG 1 4.869 -0.137 -1.248 0.00 0.00 +0.047 A ATOM 37 C LIG 1 3.977 0.774 -0.679 0.00 0.00 +0.032 A BRANCH 35 38 ATOM 38 O LIG 1 6.616 -1.671 -1.142 0.00 0.00 -0.495 OA ATOM 39 C LIG 1 7.606 -2.360 -0.389 0.00 0.00 +0.277 C ENDBRANCH 35 38 ENDBRANCH 29 32 ENDBRANCH 28 29 BRANCH 28 40 ATOM 40 C LIG 1 1.442 0.456 2.898 0.00 0.00 +0.253 C BRANCH 40 41 ATOM 41 C LIG 1 1.395 -1.008 2.553 0.00 0.00 +0.324 C ATOM 42 O LIG 1 0.391 -1.703 2.489 0.00 0.00 -0.249 OA BRANCH 41 43 ATOM 43 O LIG 1 2.607 -1.533 2.292 0.00 0.00 -0.479 OA ATOM 44 H LIG 1 2.414 -2.433 1.955 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 28 40 ENDBRANCH 7 28 TORSDOF 14