REMARK Name = BDB001281 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.980 0.770 -0.374 0.00 0.00 +0.136 A ATOM 2 C LIG 1 -0.058 0.508 -1.397 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -0.194 -0.672 -2.137 0.00 0.00 +0.019 A ATOM 4 C LIG 1 -1.210 -1.587 -1.840 0.00 0.00 +0.007 A ATOM 5 C LIG 1 -2.111 -1.339 -0.797 0.00 0.00 -0.018 A ATOM 6 C LIG 1 -1.980 -0.155 -0.060 0.00 0.00 +0.052 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -0.886 1.910 0.385 0.00 0.00 -0.478 OA BRANCH 7 8 ATOM 8 C LIG 1 -1.814 2.896 -0.087 0.00 0.00 +0.317 C BRANCH 8 10 ATOM 9 C LIG 1 -1.407 5.176 1.244 0.00 0.00 -0.099 C ATOM 10 C LIG 1 -1.587 4.150 0.646 0.00 0.00 -0.061 C BRANCH 9 12 ATOM 11 C LIG 1 0.033 7.167 1.459 0.00 0.00 +0.017 C ATOM 12 C LIG 1 -1.190 6.430 1.977 0.00 0.00 +0.085 C ENDBRANCH 9 12 ENDBRANCH 8 10 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 13 ATOM 13 S LIG 1 1.265 1.639 -1.813 0.00 0.00 -0.086 S BRANCH 13 14 ATOM 14 C LIG 1 2.534 1.054 -0.693 0.00 0.00 +0.016 A ATOM 15 C LIG 1 3.541 0.146 -1.072 0.00 0.00 -0.027 A ATOM 16 C LIG 1 3.652 -0.458 -2.454 0.00 0.00 +0.036 C ATOM 17 C LIG 1 5.101 -0.483 -2.942 0.00 0.00 +0.005 C ATOM 18 C LIG 1 6.119 -0.948 -1.896 0.00 0.00 +0.005 C ATOM 19 C LIG 1 5.510 -1.314 -0.544 0.00 0.00 +0.039 C ATOM 20 C LIG 1 4.486 -0.292 -0.112 0.00 0.00 -0.001 A ATOM 21 C LIG 1 4.410 0.180 1.203 0.00 0.00 +0.125 A ATOM 22 C LIG 1 3.449 1.120 1.562 0.00 0.00 +0.047 A ATOM 23 C LIG 1 2.515 1.549 0.619 0.00 0.00 +0.019 A BRANCH 21 24 ATOM 24 O LIG 1 5.334 -0.247 2.119 0.00 0.00 -0.481 OA BRANCH 24 25 ATOM 25 C LIG 1 4.711 -1.031 3.150 0.00 0.00 +0.349 C BRANCH 25 26 ATOM 26 C LIG 1 5.799 -1.803 3.876 0.00 0.00 +0.343 C ATOM 27 O LIG 1 5.588 -2.605 4.774 0.00 0.00 -0.247 OA BRANCH 26 28 ATOM 28 O LIG 1 7.049 -1.512 3.435 0.00 0.00 -0.478 OA ATOM 29 H LIG 1 6.992 -0.845 2.715 0.00 0.00 +0.295 HD ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 13 14 ENDBRANCH 2 13 BRANCH 5 30 ATOM 30 C LIG 1 -3.189 -2.334 -0.451 0.00 0.00 +0.195 C BRANCH 30 31 ATOM 31 O LIG 1 -4.452 -1.672 -0.489 0.00 0.00 -0.372 OA BRANCH 31 32 ATOM 32 C LIG 1 -5.525 -2.503 -0.075 0.00 0.00 +0.119 C ATOM 33 C LIG 1 -5.903 -3.557 -1.110 0.00 0.00 +0.031 C ATOM 34 C LIG 1 -7.361 -3.891 -0.812 0.00 0.00 +0.003 C ATOM 35 C LIG 1 -7.910 -2.720 0.003 0.00 0.00 +0.003 C ATOM 36 C LIG 1 -6.802 -1.678 0.026 0.00 0.00 +0.031 C ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 13