REMARK Name = BDB063724 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.519 0.294 0.625 0.00 0.00 +0.060 A ATOM 2 C LIG 1 -1.499 1.334 -0.332 0.00 0.00 +0.007 A ATOM 3 C LIG 1 -0.299 1.603 -1.042 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -0.331 2.663 -1.985 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -1.480 3.417 -2.230 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -2.644 3.140 -1.537 0.00 0.00 +0.001 A ATOM 7 C LIG 1 0.855 0.796 -0.774 0.00 0.00 +0.067 A ATOM 8 C LIG 1 0.833 -0.203 0.233 0.00 0.00 +0.007 A ATOM 9 C LIG 1 -2.651 2.111 -0.600 0.00 0.00 +0.010 A ATOM 10 C LIG 1 -0.365 -0.436 0.918 0.00 0.00 +0.035 A ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 2.010 -1.010 0.604 0.00 0.00 -0.016 A ATOM 12 C LIG 1 2.494 -2.029 -0.229 0.00 0.00 +0.010 A ATOM 13 C LIG 1 3.607 -2.792 0.137 0.00 0.00 +0.019 A ATOM 14 C LIG 1 4.250 -2.555 1.355 0.00 0.00 +0.052 A ATOM 15 C LIG 1 3.768 -1.559 2.207 0.00 0.00 +0.019 A ATOM 16 C LIG 1 2.659 -0.794 1.832 0.00 0.00 +0.010 A BRANCH 14 17 ATOM 17 C LIG 1 5.409 -3.316 1.717 0.00 0.00 +0.099 C ATOM 18 N LIG 1 6.361 -3.916 2.001 0.00 0.00 -0.191 NA ENDBRANCH 14 17 ENDBRANCH 8 11 BRANCH 7 19 ATOM 19 N LIG 1 2.103 0.968 -1.497 0.00 0.00 -0.191 N BRANCH 19 20 ATOM 20 S LIG 1 3.097 2.236 -0.934 0.00 0.00 +0.075 S ATOM 21 O LIG 1 2.857 3.406 -1.753 0.00 0.00 -0.150 OA ATOM 22 O LIG 1 3.021 2.314 0.510 0.00 0.00 -0.150 OA BRANCH 20 23 ATOM 23 C LIG 1 4.726 1.639 -1.344 0.00 0.00 +0.109 A ATOM 24 C LIG 1 5.397 0.804 -0.448 0.00 0.00 +0.032 A ATOM 25 C LIG 1 6.673 0.326 -0.761 0.00 0.00 +0.047 A ATOM 26 C LIG 1 7.285 0.696 -1.960 0.00 0.00 +0.120 A ATOM 27 C LIG 1 6.616 1.559 -2.836 0.00 0.00 +0.047 A ATOM 28 C LIG 1 5.341 2.040 -2.531 0.00 0.00 +0.032 A BRANCH 26 29 ATOM 29 O LIG 1 8.521 0.297 -2.387 0.00 0.00 -0.495 OA ATOM 30 C LIG 1 9.245 -0.582 -1.534 0.00 0.00 +0.277 C ENDBRANCH 26 29 ENDBRANCH 20 23 ENDBRANCH 19 20 BRANCH 19 31 ATOM 31 C LIG 1 2.147 0.690 -2.957 0.00 0.00 +0.251 C BRANCH 31 32 ATOM 32 C LIG 1 0.985 -0.020 -3.601 0.00 0.00 +0.324 C ATOM 33 O LIG 1 0.358 0.378 -4.572 0.00 0.00 -0.249 OA BRANCH 32 34 ATOM 34 O LIG 1 0.680 -1.209 -3.044 0.00 0.00 -0.479 OA ATOM 35 H LIG 1 -0.124 -1.506 -3.523 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 19 31 ENDBRANCH 7 19 BRANCH 1 36 ATOM 36 N LIG 1 -2.744 0.010 1.345 0.00 0.00 -0.192 N BRANCH 36 37 ATOM 37 S LIG 1 -3.369 -1.557 1.037 0.00 0.00 +0.075 S ATOM 38 O LIG 1 -3.233 -1.853 -0.375 0.00 0.00 -0.150 OA ATOM 39 O LIG 1 -2.822 -2.452 2.037 0.00 0.00 -0.150 OA BRANCH 37 43 ATOM 40 C LIG 1 -7.847 -1.089 1.811 0.00 0.00 +0.120 A ATOM 41 C LIG 1 -7.061 -1.826 2.700 0.00 0.00 +0.047 A ATOM 42 C LIG 1 -5.691 -1.981 2.467 0.00 0.00 +0.032 A ATOM 43 C LIG 1 -5.108 -1.382 1.348 0.00 0.00 +0.109 A ATOM 44 C LIG 1 -5.888 -0.662 0.440 0.00 0.00 +0.032 A ATOM 45 C LIG 1 -7.255 -0.514 0.681 0.00 0.00 +0.047 A BRANCH 40 47 ATOM 46 C LIG 1 -9.855 -1.466 3.029 0.00 0.00 +0.277 C ATOM 47 O LIG 1 -9.189 -0.855 1.930 0.00 0.00 -0.495 OA ENDBRANCH 40 47 ENDBRANCH 37 43 ENDBRANCH 36 37 BRANCH 36 48 ATOM 48 C LIG 1 -2.725 0.444 2.773 0.00 0.00 +0.251 C BRANCH 48 49 ATOM 49 C LIG 1 -4.072 0.848 3.312 0.00 0.00 +0.324 C ATOM 50 O LIG 1 -4.526 0.542 4.403 0.00 0.00 -0.249 OA BRANCH 49 51 ATOM 51 O LIG 1 -4.774 1.648 2.483 0.00 0.00 -0.479 OA ATOM 52 H LIG 1 -5.627 1.798 2.944 0.00 0.00 +0.295 HD ENDBRANCH 49 51 ENDBRANCH 48 49 ENDBRANCH 36 48 ENDBRANCH 1 36 TORSDOF 16