REMARK Name = BDB062068 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.656 -0.133 -1.375 0.00 0.00 +0.055 A ATOM 2 C LIG 1 -0.429 0.744 -1.484 0.00 0.00 +0.072 A ATOM 3 C LIG 1 -1.731 0.252 -1.624 0.00 0.00 +0.145 A ATOM 4 C LIG 1 -1.930 -1.141 -1.706 0.00 0.00 +0.094 A ATOM 5 C LIG 1 -0.833 -2.012 -1.635 0.00 0.00 +0.030 A ATOM 6 C LIG 1 0.457 -1.508 -1.478 0.00 0.00 +0.027 A ENDROOT BRANCH 1 7 ATOM 7 N LIG 1 2.014 0.337 -1.272 0.00 0.00 -0.192 N BRANCH 7 8 ATOM 8 S LIG 1 2.292 1.354 0.089 0.00 0.00 +0.075 S ATOM 9 O LIG 1 1.650 0.768 1.248 0.00 0.00 -0.150 OA ATOM 10 O LIG 1 2.013 2.717 -0.320 0.00 0.00 -0.150 OA BRANCH 8 15 ATOM 11 C LIG 1 8.251 0.838 1.128 0.00 0.00 +0.044 C ATOM 12 C LIG 1 6.783 0.956 0.836 0.00 0.00 -0.050 A ATOM 13 C LIG 1 5.912 -0.095 1.153 0.00 0.00 +0.005 A ATOM 14 C LIG 1 4.542 0.028 0.917 0.00 0.00 +0.029 A ATOM 15 C LIG 1 4.041 1.210 0.363 0.00 0.00 +0.109 A ATOM 16 C LIG 1 4.892 2.279 0.074 0.00 0.00 +0.029 A ATOM 17 C LIG 1 6.262 2.147 0.310 0.00 0.00 +0.005 A ENDBRANCH 8 15 ENDBRANCH 7 8 BRANCH 7 18 ATOM 18 C LIG 1 2.583 0.821 -2.565 0.00 0.00 +0.251 C BRANCH 18 19 ATOM 19 C LIG 1 4.059 0.561 -2.717 0.00 0.00 +0.324 C ATOM 20 O LIG 1 4.872 1.330 -3.210 0.00 0.00 -0.249 OA BRANCH 19 21 ATOM 21 O LIG 1 4.446 -0.663 -2.300 0.00 0.00 -0.479 OA ATOM 22 H LIG 1 5.421 -0.659 -2.410 0.00 0.00 +0.295 HD ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 7 18 ENDBRANCH 1 7 BRANCH 3 23 ATOM 23 O LIG 1 -2.855 1.032 -1.719 0.00 0.00 -0.485 OA BRANCH 23 24 ATOM 24 C LIG 1 -2.744 2.454 -1.611 0.00 0.00 +0.264 C BRANCH 24 25 ATOM 25 C LIG 1 -2.546 2.940 -0.195 0.00 0.00 -0.010 A ATOM 26 C LIG 1 -1.510 3.835 0.119 0.00 0.00 +0.015 A ATOM 27 C LIG 1 -1.309 4.287 1.434 0.00 0.00 -0.018 A ATOM 28 C LIG 1 -2.179 3.850 2.457 0.00 0.00 -0.018 A ATOM 29 C LIG 1 -1.978 4.302 3.772 0.00 0.00 +0.008 A ATOM 30 C LIG 1 -0.928 5.171 4.074 0.00 0.00 +0.001 A ATOM 31 C LIG 1 -0.067 5.597 3.067 0.00 0.00 +0.001 A ATOM 32 C LIG 1 -3.222 2.967 2.138 0.00 0.00 +0.009 A ATOM 33 C LIG 1 -0.255 5.157 1.756 0.00 0.00 +0.008 A ATOM 34 C LIG 1 -3.403 2.520 0.827 0.00 0.00 +0.007 A ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 3 23 BRANCH 4 35 ATOM 35 N LIG 1 -3.266 -1.675 -1.821 0.00 0.00 -0.189 N BRANCH 35 36 ATOM 36 S LIG 1 -4.115 -1.931 -0.359 0.00 0.00 +0.075 S ATOM 37 O LIG 1 -3.961 -0.791 0.519 0.00 0.00 -0.150 OA ATOM 38 O LIG 1 -5.439 -2.434 -0.671 0.00 0.00 -0.150 OA BRANCH 36 39 ATOM 39 C LIG 1 -3.228 -3.283 0.400 0.00 0.00 +0.109 A ATOM 40 C LIG 1 -3.610 -4.600 0.135 0.00 0.00 +0.029 A ATOM 41 C LIG 1 -2.919 -5.651 0.741 0.00 0.00 +0.005 A ATOM 42 C LIG 1 -1.855 -5.391 1.616 0.00 0.00 -0.050 A ATOM 43 C LIG 1 -1.140 -6.523 2.295 0.00 0.00 +0.044 C ATOM 44 C LIG 1 -1.512 -4.064 1.907 0.00 0.00 +0.005 A ATOM 45 C LIG 1 -2.199 -3.009 1.306 0.00 0.00 +0.029 A ENDBRANCH 36 39 ENDBRANCH 35 36 BRANCH 35 46 ATOM 46 C LIG 1 -3.508 -2.639 -2.919 0.00 0.00 +0.251 C BRANCH 46 47 ATOM 47 C LIG 1 -4.933 -2.693 -3.410 0.00 0.00 +0.324 C ATOM 48 O LIG 1 -5.534 -3.713 -3.716 0.00 0.00 -0.249 OA BRANCH 47 49 ATOM 49 O LIG 1 -5.510 -1.484 -3.563 0.00 0.00 -0.479 OA ATOM 50 H LIG 1 -6.445 -1.683 -3.773 0.00 0.00 +0.295 HD ENDBRANCH 47 49 ENDBRANCH 46 47 ENDBRANCH 35 46 ENDBRANCH 4 35 TORSDOF 15