REMARK Name = BDB002785 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.403 1.381 -0.017 0.00 0.00 -0.295 NA ATOM 2 C LIG 1 -2.543 2.553 -0.268 0.00 0.00 +0.103 C ATOM 3 C LIG 1 -1.370 2.664 0.718 0.00 0.00 +0.123 C ATOM 4 N LIG 1 -0.496 1.488 0.669 0.00 0.00 -0.299 N ATOM 5 C LIG 1 0.809 1.626 1.118 0.00 0.00 +0.219 C ATOM 6 O LIG 1 1.213 2.701 1.567 0.00 0.00 -0.275 OA ATOM 7 C LIG 1 -1.128 0.250 0.206 0.00 0.00 +0.123 C ATOM 8 C LIG 1 -2.646 0.217 0.475 0.00 0.00 +0.103 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 1.751 0.415 1.008 0.00 0.00 +0.075 C ATOM 10 C LIG 1 2.049 0.100 -0.469 0.00 0.00 +0.013 C ATOM 11 C LIG 1 3.450 -0.466 -0.675 0.00 0.00 +0.005 C ATOM 12 C LIG 1 4.540 0.531 -0.245 0.00 0.00 +0.005 C ATOM 13 C LIG 1 4.132 1.332 1.008 0.00 0.00 +0.005 C ATOM 14 C LIG 1 3.045 0.633 1.823 0.00 0.00 +0.013 C BRANCH 12 15 ATOM 15 C LIG 1 5.873 -0.213 -0.052 0.00 0.00 +0.109 C BRANCH 15 16 ATOM 16 N LIG 1 6.969 0.749 0.048 0.00 0.00 -0.190 NA ATOM 17 H LIG 1 7.112 1.430 -0.696 0.00 0.00 +0.148 HD BRANCH 16 18 ATOM 18 S LIG 1 8.345 0.369 0.922 0.00 0.00 +0.058 S ATOM 19 O LIG 1 9.296 1.430 0.679 0.00 0.00 -0.153 OA ATOM 20 O LIG 1 7.937 -0.004 2.259 0.00 0.00 -0.153 OA BRANCH 18 21 ATOM 21 C LIG 1 8.936 -1.087 0.095 0.00 0.00 +0.105 A ATOM 22 C LIG 1 9.587 -0.957 -1.136 0.00 0.00 +0.028 A ATOM 23 C LIG 1 10.066 -2.097 -1.781 0.00 0.00 +0.002 A ATOM 24 C LIG 1 9.903 -3.353 -1.194 0.00 0.00 +0.000 A ATOM 25 C LIG 1 9.264 -3.476 0.041 0.00 0.00 +0.002 A ATOM 26 C LIG 1 8.780 -2.341 0.693 0.00 0.00 +0.028 A ENDBRANCH 18 21 ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 5 9 BRANCH 1 27 ATOM 27 C LIG 1 -4.258 1.105 -1.179 0.00 0.00 +0.123 C BRANCH 27 31 ATOM 28 C LIG 1 -7.669 -1.439 -0.274 0.00 0.00 +0.165 A ATOM 29 C LIG 1 -7.655 -0.098 0.140 0.00 0.00 +0.204 A ATOM 30 C LIG 1 -6.545 0.723 -0.122 0.00 0.00 +0.170 A ATOM 31 C LIG 1 -5.454 0.233 -0.856 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -5.489 -1.102 -1.288 0.00 0.00 +0.012 A ATOM 33 C LIG 1 -6.579 -1.931 -0.995 0.00 0.00 +0.050 A BRANCH 28 35 ATOM 34 C LIG 1 -8.842 -3.514 -0.385 0.00 0.00 +0.277 C ATOM 35 O LIG 1 -8.779 -2.169 0.066 0.00 0.00 -0.491 OA ENDBRANCH 28 35 BRANCH 29 36 ATOM 36 O LIG 1 -8.719 0.411 0.849 0.00 0.00 -0.488 OA ATOM 37 C LIG 1 -9.694 0.928 -0.055 0.00 0.00 +0.277 C ENDBRANCH 29 36 BRANCH 30 38 ATOM 38 O LIG 1 -6.542 2.045 0.253 0.00 0.00 -0.491 OA ATOM 39 C LIG 1 -6.335 2.165 1.661 0.00 0.00 +0.277 C ENDBRANCH 30 38 ENDBRANCH 27 31 ENDBRANCH 1 27 TORSDOF 10