REMARK Name = BDB062064 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.156 -0.049 0.426 0.00 0.00 +0.055 A ATOM 2 C LIG 1 0.295 0.984 0.802 0.00 0.00 +0.072 A ATOM 3 C LIG 1 -1.035 0.976 0.371 0.00 0.00 +0.145 A ATOM 4 C LIG 1 -1.523 -0.094 -0.399 0.00 0.00 +0.094 A ATOM 5 C LIG 1 -0.648 -1.118 -0.782 0.00 0.00 +0.030 A ATOM 6 C LIG 1 0.691 -1.083 -0.387 0.00 0.00 +0.027 A ENDROOT BRANCH 1 7 ATOM 7 N LIG 1 2.547 -0.072 0.794 0.00 0.00 -0.192 N BRANCH 7 8 ATOM 8 S LIG 1 2.830 -0.144 2.481 0.00 0.00 +0.075 S ATOM 9 O LIG 1 1.978 -1.164 3.054 0.00 0.00 -0.150 OA ATOM 10 O LIG 1 2.840 1.206 3.005 0.00 0.00 -0.150 OA BRANCH 8 11 ATOM 11 C LIG 1 4.491 -0.781 2.555 0.00 0.00 +0.109 A ATOM 12 C LIG 1 5.534 0.018 3.031 0.00 0.00 +0.030 A ATOM 13 C LIG 1 6.828 -0.503 3.083 0.00 0.00 +0.017 A ATOM 14 C LIG 1 7.065 -1.815 2.670 0.00 0.00 +0.018 A ATOM 15 BR LIG 1 8.819 -2.516 2.741 0.00 0.00 -0.050 Br ATOM 16 C LIG 1 6.020 -2.617 2.207 0.00 0.00 +0.017 A ATOM 17 C LIG 1 4.725 -2.101 2.152 0.00 0.00 +0.030 A ENDBRANCH 8 11 ENDBRANCH 7 8 BRANCH 7 18 ATOM 18 C LIG 1 3.434 0.817 -0.001 0.00 0.00 +0.251 C BRANCH 18 20 ATOM 19 O LIG 1 2.624 3.105 0.257 0.00 0.00 -0.249 OA ATOM 20 C LIG 1 3.494 2.264 0.417 0.00 0.00 +0.324 C BRANCH 20 21 ATOM 21 O LIG 1 4.653 2.589 1.028 0.00 0.00 -0.479 OA ATOM 22 H LIG 1 4.509 3.515 1.323 0.00 0.00 +0.295 HD ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 7 18 ENDBRANCH 1 7 BRANCH 3 23 ATOM 23 O LIG 1 -1.909 1.978 0.710 0.00 0.00 -0.485 OA BRANCH 23 24 ATOM 24 C LIG 1 -1.472 3.296 0.354 0.00 0.00 +0.264 C BRANCH 24 25 ATOM 25 C LIG 1 -1.474 3.522 -1.141 0.00 0.00 -0.010 A ATOM 26 C LIG 1 -0.291 3.840 -1.821 0.00 0.00 +0.007 A ATOM 27 C LIG 1 -0.301 4.042 -3.202 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -1.493 3.928 -3.916 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -2.675 3.612 -3.250 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -2.666 3.412 -1.869 0.00 0.00 +0.007 A ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 3 23 BRANCH 4 31 ATOM 31 N LIG 1 -2.930 -0.165 -0.723 0.00 0.00 -0.189 N BRANCH 31 32 ATOM 32 S LIG 1 -3.932 -0.857 0.481 0.00 0.00 +0.075 S ATOM 33 O LIG 1 -3.532 -0.398 1.794 0.00 0.00 -0.150 OA ATOM 34 O LIG 1 -5.317 -0.754 0.067 0.00 0.00 -0.150 OA BRANCH 32 35 ATOM 35 C LIG 1 -3.512 -2.594 0.403 0.00 0.00 +0.109 A ATOM 36 C LIG 1 -2.535 -3.106 1.264 0.00 0.00 +0.030 A ATOM 37 C LIG 1 -2.218 -4.465 1.215 0.00 0.00 +0.017 A ATOM 38 C LIG 1 -2.891 -5.301 0.323 0.00 0.00 +0.018 A ATOM 39 BR LIG 1 -2.458 -7.139 0.257 0.00 0.00 -0.050 Br ATOM 40 C LIG 1 -3.886 -4.795 -0.515 0.00 0.00 +0.017 A ATOM 41 C LIG 1 -4.207 -3.437 -0.471 0.00 0.00 +0.030 A ENDBRANCH 32 35 ENDBRANCH 31 32 BRANCH 31 42 ATOM 42 C LIG 1 -3.267 -0.418 -2.143 0.00 0.00 +0.251 C BRANCH 42 43 ATOM 43 C LIG 1 -4.696 -0.158 -2.544 0.00 0.00 +0.324 C ATOM 44 O LIG 1 -5.420 -0.958 -3.119 0.00 0.00 -0.249 OA BRANCH 43 45 ATOM 45 O LIG 1 -5.139 1.077 -2.239 0.00 0.00 -0.479 OA ATOM 46 H LIG 1 -6.104 1.035 -2.402 0.00 0.00 +0.295 HD ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 31 42 ENDBRANCH 4 31 TORSDOF 15