REMARK Name = BDB050948 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.749 3.373 3.083 0.00 0.00 +0.167 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.692 3.291 3.216 0.00 0.00 -0.299 N ATOM 3 C LIG 1 -1.530 2.607 2.312 0.00 0.00 +0.059 A ATOM 4 C LIG 1 -2.868 2.615 2.708 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -3.856 1.994 1.958 0.00 0.00 +0.025 A ATOM 6 C LIG 1 -3.501 1.356 0.763 0.00 0.00 -0.024 A ATOM 7 C LIG 1 -2.147 1.339 0.372 0.00 0.00 +0.010 A ATOM 8 S LIG 1 -3.071 3.484 4.236 0.00 0.00 -0.027 S ATOM 9 C LIG 1 -1.157 1.966 1.140 0.00 0.00 +0.027 A ATOM 10 C LIG 1 -1.335 3.815 4.331 0.00 0.00 +0.292 A ATOM 11 O LIG 1 -0.818 4.403 5.268 0.00 0.00 -0.259 OA BRANCH 6 12 ATOM 12 C LIG 1 -4.485 0.652 -0.074 0.00 0.00 +0.008 C ATOM 13 C LIG 1 -5.761 1.043 -0.225 0.00 0.00 +0.009 C BRANCH 13 14 ATOM 14 C LIG 1 -6.735 0.316 -1.052 0.00 0.00 -0.018 A ATOM 15 C LIG 1 -8.024 0.109 -0.548 0.00 0.00 +0.053 A ATOM 16 C LIG 1 -8.992 -0.558 -1.303 0.00 0.00 +0.124 A ATOM 17 C LIG 1 -8.665 -1.013 -2.580 0.00 0.00 +0.091 A ATOM 18 C LIG 1 -7.387 -0.798 -3.107 0.00 0.00 +0.124 A ATOM 19 C LIG 1 -6.426 -0.131 -2.344 0.00 0.00 +0.053 A BRANCH 18 20 ATOM 20 O LIG 1 -7.209 -1.286 -4.375 0.00 0.00 -0.495 OA ATOM 21 C LIG 1 -5.945 -1.057 -4.984 0.00 0.00 +0.277 C ENDBRANCH 18 20 BRANCH 16 22 ATOM 22 O LIG 1 -10.203 -0.699 -0.683 0.00 0.00 -0.495 OA ATOM 23 C LIG 1 -11.232 -1.346 -1.421 0.00 0.00 +0.277 C ENDBRANCH 16 22 ENDBRANCH 13 14 ENDBRANCH 6 12 ENDBRANCH 1 2 BRANCH 1 24 ATOM 24 C LIG 1 1.475 2.329 3.937 0.00 0.00 +0.250 C BRANCH 24 25 ATOM 25 O LIG 1 2.879 2.345 3.674 0.00 0.00 -0.490 OA BRANCH 25 29 ATOM 26 C LIG 1 4.631 0.319 0.468 0.00 0.00 -0.044 A ATOM 27 C LIG 1 5.324 1.267 1.228 0.00 0.00 +0.007 A ATOM 28 C LIG 1 4.692 1.916 2.290 0.00 0.00 +0.046 A ATOM 29 C LIG 1 3.361 1.640 2.609 0.00 0.00 +0.121 A ATOM 30 C LIG 1 2.668 0.692 1.857 0.00 0.00 +0.046 A ATOM 31 C LIG 1 3.300 0.035 0.794 0.00 0.00 +0.007 A BRANCH 26 32 ATOM 32 C LIG 1 5.324 -0.418 -0.659 0.00 0.00 +0.078 C BRANCH 32 33 ATOM 33 C LIG 1 6.192 -1.575 -0.137 0.00 0.00 +0.231 C BRANCH 33 34 ATOM 34 C LIG 1 6.417 -2.585 -1.274 0.00 0.00 +0.337 C ATOM 35 O LIG 1 7.506 -2.872 -1.753 0.00 0.00 -0.248 OA BRANCH 34 36 ATOM 36 O LIG 1 5.231 -3.156 -1.639 0.00 0.00 -0.463 OA BRANCH 36 38 ATOM 37 C LIG 1 5.246 -3.465 -4.041 0.00 0.00 +0.048 C ATOM 38 C LIG 1 5.307 -4.139 -2.684 0.00 0.00 +0.229 C ENDBRANCH 36 38 ENDBRANCH 34 36 ENDBRANCH 33 34 BRANCH 33 39 ATOM 39 O LIG 1 7.411 -1.008 0.362 0.00 0.00 -0.356 OA BRANCH 39 40 ATOM 40 C LIG 1 8.148 -1.897 1.215 0.00 0.00 +0.274 C BRANCH 40 41 ATOM 41 C LIG 1 9.418 -1.247 1.760 0.00 0.00 +0.413 C ATOM 42 F LIG 1 10.268 -0.888 0.774 0.00 0.00 -0.168 F ATOM 43 F LIG 1 9.137 -0.146 2.493 0.00 0.00 -0.168 F ATOM 44 F LIG 1 10.076 -2.112 2.569 0.00 0.00 -0.168 F ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 33 39 ENDBRANCH 32 33 ENDBRANCH 26 32 ENDBRANCH 25 29 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 16