REMARK Name = BDB045939 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.031 2.207 0.681 0.00 0.00 +0.055 A ATOM 2 C LIG 1 0.975 2.923 0.109 0.00 0.00 +0.072 A ATOM 3 C LIG 1 -0.320 2.398 0.118 0.00 0.00 +0.144 A ATOM 4 C LIG 1 -0.572 1.171 0.755 0.00 0.00 +0.093 A ATOM 5 C LIG 1 0.484 0.463 1.334 0.00 0.00 +0.030 A ATOM 6 C LIG 1 1.782 0.974 1.292 0.00 0.00 +0.027 A ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 -1.376 3.068 -0.448 0.00 0.00 -0.493 OA ATOM 8 C LIG 1 -1.104 3.528 -1.773 0.00 0.00 +0.277 C ENDBRANCH 3 7 BRANCH 1 9 ATOM 9 N LIG 1 3.374 2.689 0.490 0.00 0.00 -0.192 N BRANCH 9 10 ATOM 10 S LIG 1 4.028 2.464 -1.087 0.00 0.00 +0.075 S ATOM 11 O LIG 1 5.408 2.904 -1.084 0.00 0.00 -0.150 OA ATOM 12 O LIG 1 3.094 2.984 -2.066 0.00 0.00 -0.150 OA BRANCH 10 16 ATOM 13 C LIG 1 4.040 -2.092 -1.542 0.00 0.00 +0.120 A ATOM 14 C LIG 1 2.917 -1.352 -1.915 0.00 0.00 +0.047 A ATOM 15 C LIG 1 2.923 0.040 -1.794 0.00 0.00 +0.032 A ATOM 16 C LIG 1 4.046 0.689 -1.270 0.00 0.00 +0.109 A ATOM 17 C LIG 1 5.185 -0.038 -0.923 0.00 0.00 +0.032 A ATOM 18 C LIG 1 5.173 -1.428 -1.056 0.00 0.00 +0.047 A BRANCH 13 20 ATOM 19 C LIG 1 3.030 -4.176 -2.076 0.00 0.00 +0.277 C ATOM 20 O LIG 1 4.161 -3.454 -1.603 0.00 0.00 -0.495 OA ENDBRANCH 13 20 ENDBRANCH 10 16 ENDBRANCH 9 10 BRANCH 9 21 ATOM 21 C LIG 1 4.332 2.523 1.614 0.00 0.00 +0.251 C BRANCH 21 22 ATOM 22 C LIG 1 5.405 3.584 1.668 0.00 0.00 +0.324 C ATOM 23 O LIG 1 6.539 3.418 2.094 0.00 0.00 -0.249 OA BRANCH 22 24 ATOM 24 O LIG 1 4.997 4.808 1.274 0.00 0.00 -0.479 OA ATOM 25 H LIG 1 5.809 5.354 1.297 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 9 21 ENDBRANCH 1 9 BRANCH 4 26 ATOM 26 N LIG 1 -1.855 0.510 0.716 0.00 0.00 -0.189 N BRANCH 26 27 ATOM 27 S LIG 1 -2.118 -0.330 -0.757 0.00 0.00 +0.075 S ATOM 28 O LIG 1 -2.661 0.606 -1.722 0.00 0.00 -0.150 OA ATOM 29 O LIG 1 -0.948 -1.124 -1.076 0.00 0.00 -0.150 OA BRANCH 27 30 ATOM 30 C LIG 1 -3.413 -1.475 -0.345 0.00 0.00 +0.109 A ATOM 31 C LIG 1 -4.673 -1.352 -0.934 0.00 0.00 +0.032 A ATOM 32 C LIG 1 -5.674 -2.264 -0.597 0.00 0.00 +0.047 A ATOM 33 C LIG 1 -5.427 -3.292 0.320 0.00 0.00 +0.120 A ATOM 34 C LIG 1 -4.158 -3.414 0.890 0.00 0.00 +0.047 A ATOM 35 C LIG 1 -3.146 -2.510 0.554 0.00 0.00 +0.032 A BRANCH 33 36 ATOM 36 O LIG 1 -6.499 -4.106 0.563 0.00 0.00 -0.495 OA ATOM 37 C LIG 1 -6.327 -5.115 1.550 0.00 0.00 +0.277 C ENDBRANCH 33 36 ENDBRANCH 27 30 ENDBRANCH 26 27 BRANCH 26 38 ATOM 38 C LIG 1 -3.005 1.307 1.220 0.00 0.00 +0.251 C BRANCH 38 39 ATOM 39 C LIG 1 -3.787 0.537 2.269 0.00 0.00 +0.324 C ATOM 40 O LIG 1 -3.347 -0.388 2.938 0.00 0.00 -0.249 OA BRANCH 39 41 ATOM 41 O LIG 1 -5.048 1.004 2.449 0.00 0.00 -0.479 OA ATOM 42 H LIG 1 -5.302 1.754 1.877 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 26 38 ENDBRANCH 4 26 TORSDOF 15