REMARK Name = BDB061242 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.437 -0.370 1.144 0.00 0.00 +0.018 A ATOM 2 C LIG 1 0.368 -1.091 0.587 0.00 0.00 +0.020 A ATOM 3 C LIG 1 -0.885 -1.160 1.222 0.00 0.00 -0.010 A ATOM 4 C LIG 1 -1.051 -0.481 2.438 0.00 0.00 +0.009 A ATOM 5 C LIG 1 -0.004 0.253 2.997 0.00 0.00 +0.001 A ATOM 6 C LIG 1 1.231 0.310 2.352 0.00 0.00 +0.011 A ENDROOT BRANCH 1 15 ATOM 7 O LIG 1 5.206 -2.227 -1.203 0.00 0.00 -0.287 OA ATOM 8 C LIG 1 4.638 -1.264 -0.698 0.00 0.00 +0.197 A ATOM 9 C LIG 1 5.247 0.071 -0.715 0.00 0.00 +0.105 A ATOM 10 C LIG 1 4.550 1.121 -0.123 0.00 0.00 +0.146 A ATOM 11 C LIG 1 5.095 2.404 -0.117 0.00 0.00 +0.092 A ATOM 12 C LIG 1 6.337 2.624 -0.707 0.00 0.00 +0.124 A ATOM 13 C LIG 1 7.044 1.582 -1.303 0.00 0.00 +0.091 A ATOM 14 O LIG 1 3.324 0.960 0.473 0.00 0.00 -0.454 OA ATOM 15 C LIG 1 2.750 -0.302 0.475 0.00 0.00 +0.139 A ATOM 16 C LIG 1 6.494 0.303 -1.305 0.00 0.00 +0.135 A ATOM 17 C LIG 1 3.325 -1.393 -0.054 0.00 0.00 +0.098 A BRANCH 12 18 ATOM 18 O LIG 1 6.835 3.893 -0.680 0.00 0.00 -0.507 OA ATOM 19 H LIG 1 7.698 3.901 -1.128 0.00 0.00 +0.292 HD ENDBRANCH 12 18 BRANCH 16 20 ATOM 20 O LIG 1 7.231 -0.684 -1.903 0.00 0.00 -0.506 OA ATOM 21 H LIG 1 6.728 -1.528 -1.831 0.00 0.00 +0.292 HD ENDBRANCH 16 20 ENDBRANCH 1 15 BRANCH 3 22 ATOM 22 C LIG 1 -1.999 -1.920 0.616 0.00 0.00 +0.067 A ATOM 23 C LIG 1 -3.180 -1.271 0.186 0.00 0.00 +0.154 A ATOM 24 C LIG 1 -4.241 -1.988 -0.383 0.00 0.00 +0.106 A ATOM 25 C LIG 1 -5.444 -1.234 -0.807 0.00 0.00 +0.197 A ATOM 26 C LIG 1 -5.429 0.221 -0.586 0.00 0.00 +0.099 A ATOM 27 C LIG 1 -4.353 0.793 -0.038 0.00 0.00 +0.146 A ATOM 28 O LIG 1 -6.435 -1.736 -1.320 0.00 0.00 -0.287 OA ATOM 29 C LIG 1 -4.128 -3.377 -0.532 0.00 0.00 +0.135 A ATOM 30 C LIG 1 -2.972 -4.041 -0.121 0.00 0.00 +0.092 A ATOM 31 O LIG 1 -3.223 0.098 0.342 0.00 0.00 -0.453 OA ATOM 32 C LIG 1 -1.924 -3.315 0.445 0.00 0.00 +0.132 A BRANCH 27 33 ATOM 33 C LIG 1 -4.303 2.208 0.186 0.00 0.00 +0.055 A ATOM 34 S LIG 1 -3.279 2.869 1.416 0.00 0.00 -0.094 S ATOM 35 C LIG 1 -3.757 4.471 1.078 0.00 0.00 +0.046 A ATOM 36 C LIG 1 -4.674 4.530 0.057 0.00 0.00 +0.008 A ATOM 37 C LIG 1 -4.986 3.236 -0.453 0.00 0.00 +0.019 A ENDBRANCH 27 33 BRANCH 29 38 ATOM 38 O LIG 1 -5.142 -4.107 -1.082 0.00 0.00 -0.506 OA ATOM 39 H LIG 1 -4.913 -5.048 -1.127 0.00 0.00 +0.292 HD ENDBRANCH 29 38 BRANCH 32 40 ATOM 40 O LIG 1 -0.794 -3.978 0.851 0.00 0.00 -0.506 OA ATOM 41 H LIG 1 -0.917 -4.936 0.750 0.00 0.00 +0.292 HD ENDBRANCH 32 40 ENDBRANCH 3 22 TORSDOF 7