REMARK Name = BDB062044 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.112 0.245 -0.357 0.00 0.00 +0.054 A ATOM 2 C LIG 1 0.558 -1.024 -0.542 0.00 0.00 +0.049 A ATOM 3 C LIG 1 -0.770 -1.317 -0.166 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -1.531 -0.273 0.419 0.00 0.00 +0.073 A ATOM 5 C LIG 1 -0.954 0.992 0.626 0.00 0.00 +0.028 A ATOM 6 C LIG 1 0.361 1.249 0.242 0.00 0.00 +0.027 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -1.191 -2.646 -0.369 0.00 0.00 -0.327 N ATOM 8 C LIG 1 -1.474 -2.959 -1.774 0.00 0.00 +0.129 C BRANCH 7 9 ATOM 9 C LIG 1 -2.116 -3.246 0.602 0.00 0.00 +0.140 C BRANCH 9 10 ATOM 10 C LIG 1 -1.907 -4.745 0.693 0.00 0.00 -0.030 A ATOM 11 C LIG 1 -2.974 -5.630 0.480 0.00 0.00 +0.005 A ATOM 12 C LIG 1 -2.781 -7.009 0.583 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -1.522 -7.517 0.902 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -0.455 -6.648 1.120 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -0.646 -5.269 1.018 0.00 0.00 +0.005 A ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 3 7 BRANCH 1 16 ATOM 16 N LIG 1 2.473 0.543 -0.711 0.00 0.00 -0.192 N BRANCH 16 17 ATOM 17 S LIG 1 3.611 -0.062 0.419 0.00 0.00 +0.075 S ATOM 18 O LIG 1 3.843 -1.459 0.108 0.00 0.00 -0.150 OA ATOM 19 O LIG 1 3.224 0.350 1.753 0.00 0.00 -0.150 OA BRANCH 17 23 ATOM 20 C LIG 1 7.414 2.255 -0.612 0.00 0.00 +0.120 A ATOM 21 C LIG 1 7.337 0.887 -0.882 0.00 0.00 +0.047 A ATOM 22 C LIG 1 6.178 0.171 -0.565 0.00 0.00 +0.032 A ATOM 23 C LIG 1 5.094 0.832 0.017 0.00 0.00 +0.109 A ATOM 24 C LIG 1 5.165 2.196 0.306 0.00 0.00 +0.032 A ATOM 25 C LIG 1 6.324 2.902 -0.018 0.00 0.00 +0.047 A BRANCH 20 27 ATOM 26 C LIG 1 9.649 2.446 -1.401 0.00 0.00 +0.277 C ATOM 27 O LIG 1 8.481 3.067 -0.879 0.00 0.00 -0.495 OA ENDBRANCH 20 27 ENDBRANCH 17 23 ENDBRANCH 16 17 BRANCH 16 28 ATOM 28 C LIG 1 2.815 0.327 -2.147 0.00 0.00 +0.251 C BRANCH 28 29 ATOM 29 C LIG 1 3.499 1.554 -2.706 0.00 0.00 +0.324 C ATOM 30 O LIG 1 3.312 2.717 -2.384 0.00 0.00 -0.249 OA BRANCH 29 31 ATOM 31 O LIG 1 4.381 1.258 -3.684 0.00 0.00 -0.479 OA ATOM 32 H LIG 1 4.756 2.131 -3.933 0.00 0.00 +0.295 HD ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 1 16 BRANCH 4 33 ATOM 33 N LIG 1 -2.927 -0.463 0.741 0.00 0.00 -0.190 N BRANCH 33 34 ATOM 34 S LIG 1 -4.046 -0.060 -0.488 0.00 0.00 +0.075 S ATOM 35 O LIG 1 -5.351 -0.557 -0.102 0.00 0.00 -0.150 OA ATOM 36 O LIG 1 -3.499 -0.400 -1.786 0.00 0.00 -0.150 OA BRANCH 34 37 ATOM 37 C LIG 1 -4.138 1.721 -0.424 0.00 0.00 +0.109 A ATOM 38 C LIG 1 -5.076 2.338 0.409 0.00 0.00 +0.032 A ATOM 39 C LIG 1 -5.164 3.734 0.442 0.00 0.00 +0.047 A ATOM 40 C LIG 1 -4.333 4.510 -0.368 0.00 0.00 +0.120 A ATOM 41 C LIG 1 -3.420 3.880 -1.221 0.00 0.00 +0.047 A ATOM 42 C LIG 1 -3.327 2.488 -1.263 0.00 0.00 +0.032 A BRANCH 40 43 ATOM 43 O LIG 1 -4.316 5.876 -0.427 0.00 0.00 -0.495 OA ATOM 44 C LIG 1 -5.250 6.569 0.392 0.00 0.00 +0.277 C ENDBRANCH 40 43 ENDBRANCH 34 37 ENDBRANCH 33 34 BRANCH 33 45 ATOM 45 C LIG 1 -3.314 -0.185 2.146 0.00 0.00 +0.251 C BRANCH 45 46 ATOM 46 C LIG 1 -4.617 -0.799 2.586 0.00 0.00 +0.324 C ATOM 47 O LIG 1 -5.547 -0.194 3.099 0.00 0.00 -0.249 OA BRANCH 46 48 ATOM 48 O LIG 1 -4.681 -2.133 2.398 0.00 0.00 -0.479 OA ATOM 49 H LIG 1 -5.605 -2.366 2.631 0.00 0.00 +0.295 HD ENDBRANCH 46 48 ENDBRANCH 45 46 ENDBRANCH 33 45 ENDBRANCH 4 33 TORSDOF 17