REMARK Name = BDB026599 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.591 0.497 0.068 0.00 0.00 +0.146 A ATOM 2 C LIG 1 1.220 -0.234 -1.078 0.00 0.00 +0.025 A ATOM 3 C LIG 1 -0.153 -0.547 -1.229 0.00 0.00 +0.010 A ATOM 4 C LIG 1 -0.538 -1.278 -2.380 0.00 0.00 +0.010 A ATOM 5 C LIG 1 0.389 -1.678 -3.344 0.00 0.00 +0.001 A ATOM 6 C LIG 1 1.730 -1.358 -3.191 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -1.048 -0.108 -0.220 0.00 0.00 +0.078 A ATOM 8 C LIG 1 -0.544 0.635 0.848 0.00 0.00 +0.138 A ATOM 9 C LIG 1 2.142 -0.640 -2.071 0.00 0.00 +0.012 A ATOM 10 N LIG 1 0.756 0.949 1.018 0.00 0.00 -0.237 NA ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 2.939 0.816 0.387 0.00 0.00 -0.199 N ATOM 12 H LIG 1 2.872 1.619 1.016 0.00 0.00 +0.175 HD BRANCH 11 13 ATOM 13 S LIG 1 3.699 -0.406 1.289 0.00 0.00 +0.073 S ATOM 14 O LIG 1 3.307 -1.713 0.808 0.00 0.00 -0.150 OA ATOM 15 O LIG 1 3.594 -0.043 2.686 0.00 0.00 -0.150 OA BRANCH 13 19 ATOM 16 C LIG 1 8.060 0.221 0.060 0.00 0.00 +0.120 A ATOM 17 C LIG 1 7.509 0.953 1.117 0.00 0.00 +0.047 A ATOM 18 C LIG 1 6.178 0.770 1.496 0.00 0.00 +0.032 A ATOM 19 C LIG 1 5.391 -0.148 0.800 0.00 0.00 +0.109 A ATOM 20 C LIG 1 5.932 -0.897 -0.248 0.00 0.00 +0.032 A ATOM 21 C LIG 1 7.267 -0.707 -0.620 0.00 0.00 +0.047 A BRANCH 16 23 ATOM 22 C LIG 1 9.989 -0.229 -1.256 0.00 0.00 +0.277 C ATOM 23 O LIG 1 9.372 0.501 -0.203 0.00 0.00 -0.495 OA ENDBRANCH 16 23 ENDBRANCH 13 19 ENDBRANCH 11 13 ENDBRANCH 1 11 BRANCH 7 24 ATOM 24 N LIG 1 -2.467 -0.360 -0.219 0.00 0.00 -0.190 N BRANCH 24 25 ATOM 25 S LIG 1 -3.390 0.637 -1.239 0.00 0.00 +0.075 S ATOM 26 O LIG 1 -2.786 1.952 -1.291 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -3.679 -0.102 -2.451 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -4.913 0.815 -0.340 0.00 0.00 +0.109 A ATOM 29 C LIG 1 -4.974 1.723 0.722 0.00 0.00 +0.032 A ATOM 30 C LIG 1 -6.167 1.879 1.435 0.00 0.00 +0.047 A ATOM 31 C LIG 1 -7.296 1.137 1.083 0.00 0.00 +0.120 A ATOM 32 C LIG 1 -7.226 0.243 0.008 0.00 0.00 +0.047 A ATOM 33 C LIG 1 -6.042 0.084 -0.714 0.00 0.00 +0.032 A BRANCH 31 34 ATOM 34 O LIG 1 -8.516 1.190 1.699 0.00 0.00 -0.495 OA ATOM 35 C LIG 1 -8.669 2.140 2.747 0.00 0.00 +0.277 C ENDBRANCH 31 34 ENDBRANCH 25 28 ENDBRANCH 24 25 BRANCH 24 36 ATOM 36 C LIG 1 -2.901 -1.768 -0.038 0.00 0.00 +0.251 C BRANCH 36 37 ATOM 37 C LIG 1 -3.919 -1.935 1.062 0.00 0.00 +0.324 C ATOM 38 O LIG 1 -4.806 -2.775 1.086 0.00 0.00 -0.249 OA BRANCH 37 39 ATOM 39 O LIG 1 -3.758 -1.091 2.102 0.00 0.00 -0.479 OA ATOM 40 H LIG 1 -4.489 -1.320 2.715 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 24 36 ENDBRANCH 7 24 TORSDOF 11