REMARK Name = BDB060191 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.752 0.121 0.132 0.00 0.00 +0.057 A ATOM 2 C LIG 1 -0.493 -0.250 -0.319 0.00 0.00 -0.002 A ATOM 3 C LIG 1 -0.113 -1.442 -1.136 0.00 0.00 +0.058 C ATOM 4 C LIG 1 1.324 -1.065 -1.518 0.00 0.00 +0.111 C ATOM 5 N LIG 1 1.820 -0.127 -0.488 0.00 0.00 -0.314 N ATOM 6 C LIG 1 0.664 0.453 0.044 0.00 0.00 +0.036 A ATOM 7 C LIG 1 0.556 1.532 0.907 0.00 0.00 +0.023 A ATOM 8 C LIG 1 -0.707 1.919 1.373 0.00 0.00 +0.004 A ATOM 9 C LIG 1 -1.857 1.220 0.986 0.00 0.00 +0.025 A ENDROOT BRANCH 1 10 ATOM 10 N LIG 1 -2.903 -0.617 -0.272 0.00 0.00 -0.194 N BRANCH 10 11 ATOM 11 S LIG 1 -3.698 -0.191 -1.703 0.00 0.00 +0.075 S ATOM 12 O LIG 1 -2.738 -0.048 -2.775 0.00 0.00 -0.150 OA ATOM 13 O LIG 1 -4.847 -1.067 -1.833 0.00 0.00 -0.150 OA BRANCH 11 17 ATOM 14 C LIG 1 -5.346 4.010 -0.925 0.00 0.00 +0.120 A ATOM 15 C LIG 1 -6.138 2.882 -0.673 0.00 0.00 +0.047 A ATOM 16 C LIG 1 -5.644 1.595 -0.897 0.00 0.00 +0.032 A ATOM 17 C LIG 1 -4.337 1.437 -1.361 0.00 0.00 +0.109 A ATOM 18 C LIG 1 -3.545 2.556 -1.637 0.00 0.00 +0.032 A ATOM 19 C LIG 1 -4.048 3.840 -1.407 0.00 0.00 +0.047 A BRANCH 14 21 ATOM 20 C LIG 1 -5.277 6.374 -1.130 0.00 0.00 +0.277 C ATOM 21 O LIG 1 -5.951 5.209 -0.667 0.00 0.00 -0.495 OA ENDBRANCH 14 21 ENDBRANCH 11 17 ENDBRANCH 10 11 BRANCH 10 22 ATOM 22 C LIG 1 -3.673 -1.338 0.755 0.00 0.00 +0.228 C BRANCH 22 23 ATOM 23 C LIG 1 -3.882 -2.793 0.333 0.00 0.00 +0.251 C ATOM 24 N LIG 1 -5.197 -3.271 0.483 0.00 0.00 -0.184 N ATOM 25 H LIG 1 -5.964 -2.610 0.570 0.00 0.00 +0.177 HD ATOM 26 O LIG 1 -2.962 -3.489 -0.082 0.00 0.00 -0.272 OA BRANCH 24 27 ATOM 27 S LIG 1 -5.685 -4.773 -0.052 0.00 0.00 +0.081 S ATOM 28 O LIG 1 -4.742 -5.785 0.367 0.00 0.00 -0.149 OA ATOM 29 O LIG 1 -6.173 -4.649 -1.406 0.00 0.00 -0.149 OA BRANCH 27 30 ATOM 30 C LIG 1 -7.152 -5.181 0.890 0.00 0.00 +0.146 A ATOM 31 S LIG 1 -8.283 -3.918 1.135 0.00 0.00 -0.077 S ATOM 32 C LIG 1 -9.320 -4.939 2.038 0.00 0.00 +0.047 A ATOM 33 C LIG 1 -8.819 -6.218 2.149 0.00 0.00 +0.010 A ATOM 34 C LIG 1 -7.567 -6.359 1.482 0.00 0.00 +0.036 A ENDBRANCH 27 30 ENDBRANCH 24 27 ENDBRANCH 22 23 ENDBRANCH 10 22 ENDBRANCH 1 10 BRANCH 5 35 ATOM 35 C LIG 1 3.106 0.591 -0.737 0.00 0.00 +0.192 C BRANCH 35 36 ATOM 36 C LIG 1 2.954 1.842 -1.600 0.00 0.00 -0.015 A ATOM 37 C LIG 1 2.869 1.715 -2.999 0.00 0.00 +0.051 A ATOM 38 C LIG 1 2.710 2.826 -3.835 0.00 0.00 +0.120 A ATOM 39 C LIG 1 2.645 4.096 -3.272 0.00 0.00 +0.045 A ATOM 40 C LIG 1 2.740 4.250 -1.888 0.00 0.00 +0.004 A ATOM 41 C LIG 1 2.892 3.135 -1.060 0.00 0.00 +0.006 A BRANCH 38 42 ATOM 42 O LIG 1 2.639 2.529 -5.169 0.00 0.00 -0.495 OA ATOM 43 C LIG 1 2.458 3.622 -6.061 0.00 0.00 +0.277 C ENDBRANCH 38 42 ENDBRANCH 35 36 BRANCH 35 44 ATOM 44 C LIG 1 3.914 0.782 0.577 0.00 0.00 +0.257 C ATOM 45 N LIG 1 3.437 0.017 1.655 0.00 0.00 -0.184 N ATOM 46 H LIG 1 2.656 -0.614 1.472 0.00 0.00 +0.177 HD ATOM 47 O LIG 1 4.911 1.488 0.671 0.00 0.00 -0.272 OA BRANCH 45 48 ATOM 48 S LIG 1 4.052 -0.014 3.180 0.00 0.00 +0.078 S ATOM 49 O LIG 1 4.082 1.349 3.671 0.00 0.00 -0.150 OA ATOM 50 O LIG 1 3.324 -1.030 3.911 0.00 0.00 -0.150 OA BRANCH 48 51 ATOM 51 C LIG 1 5.713 -0.589 2.981 0.00 0.00 +0.150 A ATOM 52 C LIG 1 5.973 -1.817 2.368 0.00 0.00 +0.147 A ATOM 53 C LIG 1 7.298 -2.249 2.232 0.00 0.00 +0.051 A ATOM 54 C LIG 1 8.359 -1.473 2.724 0.00 0.00 -0.047 A ATOM 55 C LIG 1 9.775 -1.957 2.611 0.00 0.00 +0.044 C ATOM 56 C LIG 1 8.080 -0.259 3.363 0.00 0.00 +0.005 A ATOM 57 C LIG 1 6.764 0.188 3.484 0.00 0.00 +0.033 A BRANCH 52 58 ATOM 58 O LIG 1 4.939 -2.539 1.833 0.00 0.00 -0.493 OA ATOM 59 C LIG 1 4.904 -3.888 2.300 0.00 0.00 +0.277 C ENDBRANCH 52 58 ENDBRANCH 48 51 ENDBRANCH 45 48 ENDBRANCH 35 44 ENDBRANCH 5 35 TORSDOF 15