REMARK Name = BDB050957 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.368 0.460 2.089 0.00 0.00 -0.299 N ATOM 2 C LIG 1 0.992 0.291 1.753 0.00 0.00 +0.059 A ATOM 3 C LIG 1 1.707 1.488 1.781 0.00 0.00 +0.041 A ATOM 4 C LIG 1 3.062 1.535 1.484 0.00 0.00 +0.025 A ATOM 5 C LIG 1 3.721 0.348 1.137 0.00 0.00 -0.024 A ATOM 6 C LIG 1 3.000 -0.862 1.125 0.00 0.00 +0.010 A ATOM 7 S LIG 1 0.660 2.841 2.231 0.00 0.00 -0.027 S ATOM 8 C LIG 1 1.632 -0.896 1.428 0.00 0.00 +0.027 A ATOM 9 C LIG 1 -0.744 1.768 2.377 0.00 0.00 +0.292 A ATOM 10 O LIG 1 -1.848 2.168 2.708 0.00 0.00 -0.259 OA ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 5.162 0.399 0.853 0.00 0.00 +0.008 C ATOM 12 C LIG 1 5.757 -0.316 -0.116 0.00 0.00 +0.009 C BRANCH 12 13 ATOM 13 C LIG 1 7.199 -0.260 -0.398 0.00 0.00 -0.018 A ATOM 14 C LIG 1 7.914 0.944 -0.377 0.00 0.00 +0.053 A ATOM 15 C LIG 1 9.279 0.975 -0.674 0.00 0.00 +0.124 A ATOM 16 C LIG 1 9.932 -0.211 -1.004 0.00 0.00 +0.091 A ATOM 17 C LIG 1 9.232 -1.422 -1.046 0.00 0.00 +0.124 A ATOM 18 C LIG 1 7.867 -1.441 -0.749 0.00 0.00 +0.053 A BRANCH 15 19 ATOM 19 O LIG 1 9.850 2.217 -0.607 0.00 0.00 -0.495 OA ATOM 20 C LIG 1 11.238 2.303 -0.907 0.00 0.00 +0.277 C ENDBRANCH 15 19 BRANCH 17 21 ATOM 21 O LIG 1 9.994 -2.506 -1.391 0.00 0.00 -0.495 OA ATOM 22 C LIG 1 9.339 -3.767 -1.441 0.00 0.00 +0.277 C ENDBRANCH 17 21 ENDBRANCH 12 13 ENDBRANCH 5 11 BRANCH 1 23 ATOM 23 C LIG 1 -1.345 -0.615 2.064 0.00 0.00 +0.167 C BRANCH 23 24 ATOM 24 C LIG 1 -1.830 -0.957 0.649 0.00 0.00 +0.250 C BRANCH 24 25 ATOM 25 O LIG 1 -2.463 0.151 0.011 0.00 0.00 -0.490 OA BRANCH 25 29 ATOM 26 C LIG 1 -6.546 0.978 0.337 0.00 0.00 -0.044 A ATOM 27 C LIG 1 -5.694 1.712 -0.494 0.00 0.00 +0.007 A ATOM 28 C LIG 1 -4.335 1.395 -0.566 0.00 0.00 +0.046 A ATOM 29 C LIG 1 -3.804 0.344 0.184 0.00 0.00 +0.121 A ATOM 30 C LIG 1 -4.648 -0.384 1.020 0.00 0.00 +0.046 A ATOM 31 C LIG 1 -6.010 -0.069 1.096 0.00 0.00 +0.007 A BRANCH 26 32 ATOM 32 C LIG 1 -8.018 1.314 0.406 0.00 0.00 +0.078 C BRANCH 32 33 ATOM 33 C LIG 1 -8.771 0.863 -0.854 0.00 0.00 +0.230 C BRANCH 33 34 ATOM 34 C LIG 1 -9.355 2.081 -1.572 0.00 0.00 +0.334 C ATOM 35 O LIG 1 -8.701 3.012 -2.018 0.00 0.00 -0.248 OA BRANCH 34 36 ATOM 36 O LIG 1 -10.709 2.019 -1.670 0.00 0.00 -0.479 OA ATOM 37 H LIG 1 -10.996 1.183 -1.230 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 BRANCH 33 38 ATOM 38 O LIG 1 -9.893 0.015 -0.499 0.00 0.00 -0.365 OA BRANCH 38 40 ATOM 39 C LIG 1 -9.579 -2.063 -1.711 0.00 0.00 +0.034 C ATOM 40 C LIG 1 -9.540 -1.363 -0.364 0.00 0.00 +0.157 C ENDBRANCH 38 40 ENDBRANCH 33 38 ENDBRANCH 32 33 ENDBRANCH 26 32 ENDBRANCH 25 29 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 14