REMARK Name = BDB062058 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.685 0.107 0.584 0.00 0.00 +0.055 A ATOM 2 C LIG 1 0.766 -0.333 1.536 0.00 0.00 +0.073 A ATOM 3 C LIG 1 -0.574 0.045 1.425 0.00 0.00 +0.153 A ATOM 4 C LIG 1 -1.002 0.895 0.391 0.00 0.00 +0.094 A ATOM 5 C LIG 1 -0.069 1.325 -0.560 0.00 0.00 +0.030 A ATOM 6 C LIG 1 1.266 0.924 -0.468 0.00 0.00 +0.027 A ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 -1.439 -0.422 2.390 0.00 0.00 -0.454 OA BRANCH 7 8 ATOM 8 C LIG 1 -2.345 -1.373 1.973 0.00 0.00 +0.129 A ATOM 9 C LIG 1 -3.662 -1.214 2.396 0.00 0.00 +0.047 A ATOM 10 C LIG 1 -4.632 -2.150 2.028 0.00 0.00 +0.012 A ATOM 11 C LIG 1 -4.301 -3.270 1.247 0.00 0.00 -0.018 A ATOM 12 C LIG 1 -2.961 -3.423 0.851 0.00 0.00 +0.012 A ATOM 13 C LIG 1 -1.987 -2.487 1.213 0.00 0.00 +0.047 A BRANCH 11 14 ATOM 14 C LIG 1 -5.324 -4.256 0.860 0.00 0.00 -0.018 A ATOM 15 C LIG 1 -5.502 -4.626 -0.483 0.00 0.00 +0.008 A ATOM 16 C LIG 1 -6.472 -5.564 -0.851 0.00 0.00 +0.001 A ATOM 17 C LIG 1 -7.280 -6.148 0.120 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -7.121 -5.795 1.458 0.00 0.00 +0.001 A ATOM 19 C LIG 1 -6.152 -4.857 1.823 0.00 0.00 +0.008 A ENDBRANCH 11 14 ENDBRANCH 7 8 ENDBRANCH 3 7 BRANCH 1 20 ATOM 20 N LIG 1 3.068 -0.289 0.618 0.00 0.00 -0.192 N BRANCH 20 21 ATOM 21 S LIG 1 3.292 -1.927 0.140 0.00 0.00 +0.075 S ATOM 22 O LIG 1 3.123 -2.757 1.316 0.00 0.00 -0.150 OA ATOM 23 O LIG 1 2.516 -2.175 -1.059 0.00 0.00 -0.150 OA BRANCH 21 27 ATOM 24 C LIG 1 7.669 -2.113 -1.159 0.00 0.00 +0.120 A ATOM 25 C LIG 1 6.716 -1.498 -1.974 0.00 0.00 +0.047 A ATOM 26 C LIG 1 5.378 -1.442 -1.570 0.00 0.00 +0.032 A ATOM 27 C LIG 1 4.999 -1.995 -0.343 0.00 0.00 +0.109 A ATOM 28 C LIG 1 5.939 -2.631 0.469 0.00 0.00 +0.032 A ATOM 29 C LIG 1 7.273 -2.676 0.059 0.00 0.00 +0.047 A BRANCH 24 31 ATOM 30 C LIG 1 9.447 -1.757 -2.698 0.00 0.00 +0.277 C ATOM 31 O LIG 1 9.004 -2.228 -1.431 0.00 0.00 -0.495 OA ENDBRANCH 24 31 ENDBRANCH 21 27 ENDBRANCH 20 21 BRANCH 20 32 ATOM 32 C LIG 1 3.790 0.121 1.862 0.00 0.00 +0.251 C BRANCH 32 33 ATOM 33 C LIG 1 5.245 0.445 1.651 0.00 0.00 +0.324 C ATOM 34 O LIG 1 6.149 0.201 2.435 0.00 0.00 -0.249 OA BRANCH 33 35 ATOM 35 O LIG 1 5.505 1.108 0.505 0.00 0.00 -0.479 OA ATOM 36 H LIG 1 6.479 1.220 0.508 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 20 32 ENDBRANCH 1 20 BRANCH 4 37 ATOM 37 N LIG 1 -2.356 1.393 0.372 0.00 0.00 -0.189 N BRANCH 37 38 ATOM 38 S LIG 1 -2.653 2.783 1.323 0.00 0.00 +0.075 S ATOM 39 O LIG 1 -4.069 3.085 1.296 0.00 0.00 -0.150 OA ATOM 40 O LIG 1 -1.953 2.669 2.585 0.00 0.00 -0.150 OA BRANCH 38 41 ATOM 41 C LIG 1 -1.843 4.086 0.406 0.00 0.00 +0.109 A ATOM 42 C LIG 1 -0.534 4.449 0.730 0.00 0.00 +0.032 A ATOM 43 C LIG 1 0.086 5.478 0.019 0.00 0.00 +0.047 A ATOM 44 C LIG 1 -0.597 6.161 -0.993 0.00 0.00 +0.120 A ATOM 45 C LIG 1 -1.917 5.811 -1.288 0.00 0.00 +0.047 A ATOM 46 C LIG 1 -2.546 4.779 -0.583 0.00 0.00 +0.032 A BRANCH 44 47 ATOM 47 O LIG 1 0.131 7.141 -1.608 0.00 0.00 -0.495 OA ATOM 48 C LIG 1 -0.538 7.920 -2.592 0.00 0.00 +0.277 C ENDBRANCH 44 47 ENDBRANCH 38 41 ENDBRANCH 37 38 BRANCH 37 49 ATOM 49 C LIG 1 -3.101 1.249 -0.897 0.00 0.00 +0.251 C BRANCH 49 50 ATOM 50 C LIG 1 -4.603 1.277 -0.747 0.00 0.00 +0.324 C ATOM 51 O LIG 1 -5.296 0.514 -0.096 0.00 0.00 -0.249 OA BRANCH 50 52 ATOM 52 O LIG 1 -5.177 2.281 -1.448 0.00 0.00 -0.479 OA ATOM 53 H LIG 1 -6.117 2.225 -1.169 0.00 0.00 +0.295 HD ENDBRANCH 50 52 ENDBRANCH 49 50 ENDBRANCH 37 49 ENDBRANCH 4 37 TORSDOF 17