REMARK Name = BDB060459 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.669 -0.473 0.595 0.00 0.00 +0.132 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -3.011 -0.824 0.012 0.00 0.00 +0.308 C ATOM 3 O LIG 1 -3.216 -1.214 -1.130 0.00 0.00 -0.251 OA BRANCH 2 4 ATOM 4 O LIG 1 -3.988 -0.608 0.937 0.00 0.00 -0.462 OA BRANCH 4 5 ATOM 5 C LIG 1 -5.329 -0.892 0.485 0.00 0.00 +0.266 C BRANCH 5 6 ATOM 6 C LIG 1 -5.796 0.156 -0.540 0.00 0.00 +0.189 C ATOM 7 C LIG 1 -6.371 -0.467 -1.817 0.00 0.00 +0.179 C ATOM 8 C LIG 1 -7.870 -0.467 -1.561 0.00 0.00 +0.195 C ATOM 9 C LIG 1 -8.032 0.836 -0.774 0.00 0.00 +0.253 C ATOM 10 O LIG 1 -6.856 0.942 0.062 0.00 0.00 -0.345 OA BRANCH 9 11 ATOM 11 N LIG 1 -9.201 0.880 0.077 0.00 0.00 -0.286 N ATOM 12 C LIG 1 -10.182 1.832 0.041 0.00 0.00 +0.167 A ATOM 13 C LIG 1 -11.067 1.470 1.043 0.00 0.00 +0.147 A ATOM 14 C LIG 1 -12.181 2.304 1.234 0.00 0.00 +0.147 A ATOM 15 N LIG 1 -12.294 3.417 0.473 0.00 0.00 -0.219 NA ATOM 16 C LIG 1 -11.354 3.644 -0.470 0.00 0.00 +0.225 A ATOM 17 N LIG 1 -10.637 0.331 1.693 0.00 0.00 -0.231 NA ATOM 18 N LIG 1 -10.268 2.900 -0.769 0.00 0.00 -0.216 NA ATOM 19 C LIG 1 -9.505 0.017 1.098 0.00 0.00 +0.203 A BRANCH 14 20 ATOM 20 N LIG 1 -13.154 2.066 2.195 0.00 0.00 -0.341 N ATOM 21 H LIG 1 -12.864 1.414 2.915 0.00 0.00 +0.144 HD ATOM 22 H LIG 1 -13.632 2.906 2.480 0.00 0.00 +0.144 HD ENDBRANCH 14 20 ENDBRANCH 9 11 BRANCH 8 23 ATOM 23 O LIG 1 -8.608 -0.507 -2.781 0.00 0.00 -0.385 OA ATOM 24 H LIG 1 -8.094 0.029 -3.423 0.00 0.00 +0.210 HD ENDBRANCH 8 23 BRANCH 7 25 ATOM 25 O LIG 1 -6.122 0.390 -2.952 0.00 0.00 -0.386 OA ATOM 26 H LIG 1 -5.170 0.306 -3.158 0.00 0.00 +0.210 HD ENDBRANCH 7 25 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 27 ATOM 27 C LIG 1 -0.533 -0.972 -0.283 0.00 0.00 +0.132 C BRANCH 27 28 ATOM 28 C LIG 1 0.774 -0.464 0.256 0.00 0.00 +0.308 C ATOM 29 O LIG 1 1.097 0.716 0.243 0.00 0.00 -0.251 OA BRANCH 28 30 ATOM 30 O LIG 1 1.506 -1.482 0.774 0.00 0.00 -0.464 OA BRANCH 30 31 ATOM 31 C LIG 1 2.771 -1.137 1.372 0.00 0.00 +0.241 C BRANCH 31 33 ATOM 32 C LIG 1 3.810 -3.336 0.738 0.00 0.00 +0.017 C ATOM 33 C LIG 1 3.958 -1.806 0.621 0.00 0.00 +0.034 C ATOM 34 C LIG 1 3.896 -1.406 -0.867 0.00 0.00 +0.017 C BRANCH 33 35 ATOM 35 C LIG 1 5.276 -1.301 1.273 0.00 0.00 +0.209 C BRANCH 35 36 ATOM 36 C LIG 1 6.606 -1.893 0.740 0.00 0.00 +0.242 C ATOM 37 N LIG 1 7.683 -1.565 1.541 0.00 0.00 -0.313 N ATOM 38 H LIG 1 7.533 -0.892 2.291 0.00 0.00 +0.149 HD ATOM 39 O LIG 1 6.721 -2.561 -0.280 0.00 0.00 -0.273 OA BRANCH 37 40 ATOM 40 C LIG 1 9.047 -1.938 1.223 0.00 0.00 +0.113 C BRANCH 40 41 ATOM 41 C LIG 1 9.667 -1.069 0.137 0.00 0.00 +0.114 C BRANCH 41 42 ATOM 42 C LIG 1 9.894 0.358 0.597 0.00 0.00 +0.215 C ATOM 43 N LIG 1 10.363 1.177 -0.412 0.00 0.00 -0.314 N ATOM 44 H LIG 1 10.221 0.853 -1.361 0.00 0.00 +0.149 HD ATOM 45 O LIG 1 9.694 0.744 1.742 0.00 0.00 -0.276 OA BRANCH 43 46 ATOM 46 C LIG 1 10.500 2.607 -0.191 0.00 0.00 +0.114 C BRANCH 46 47 ATOM 47 C LIG 1 11.272 3.284 -1.321 0.00 0.00 +0.084 C BRANCH 47 48 ATOM 48 S LIG 1 11.377 5.081 -1.080 0.00 0.00 -0.177 S ATOM 49 H LIG 1 10.057 5.306 -0.990 0.00 0.00 +0.102 HD ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 43 46 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 37 40 ENDBRANCH 35 36 BRANCH 35 50 ATOM 50 O LIG 1 5.234 -1.479 2.697 0.00 0.00 -0.382 OA ATOM 51 H LIG 1 5.433 -2.417 2.873 0.00 0.00 +0.210 HD ENDBRANCH 35 50 ENDBRANCH 33 35 ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 1 27 TORSDOF 22