REMARK Name = BDB039973 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.639 -0.950 -0.633 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -0.060 -0.086 0.217 0.00 0.00 +0.251 C ATOM 3 O LIG 1 0.230 0.382 1.301 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -1.346 0.203 -0.429 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -2.370 1.019 0.015 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -3.514 1.130 -0.785 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -3.582 0.418 -2.009 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -2.530 -0.410 -2.446 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -1.409 -0.500 -1.626 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.154 -1.290 -1.807 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 4.038 -1.568 0.910 0.00 0.00 -0.032 A ATOM 12 C LIG 1 2.743 -1.055 0.656 0.00 0.00 +0.028 A ATOM 13 C LIG 1 1.943 -1.476 -0.419 0.00 0.00 +0.037 A ATOM 14 C LIG 1 2.475 -2.436 -1.287 0.00 0.00 +0.023 A ATOM 15 C LIG 1 3.748 -2.966 -1.075 0.00 0.00 +0.002 A ATOM 16 C LIG 1 4.511 -2.539 0.009 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 4.928 -1.061 2.148 0.00 0.00 +0.080 C ATOM 18 C LIG 1 4.221 -0.706 3.484 0.00 0.00 +0.177 C ATOM 19 O LIG 1 5.200 -1.474 4.236 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 5.588 -2.160 3.020 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 5.972 -0.017 1.728 0.00 0.00 +0.248 C ATOM 22 F LIG 1 6.825 -0.614 0.839 0.00 0.00 -0.236 F BRANCH 21 25 ATOM 23 C LIG 1 6.017 0.917 -1.271 0.00 0.00 +0.151 C ATOM 24 N LIG 1 5.401 1.598 -0.165 0.00 0.00 -0.318 N ATOM 25 C LIG 1 5.372 1.223 1.155 0.00 0.00 +0.168 A ATOM 26 N LIG 1 4.728 2.153 1.835 0.00 0.00 -0.132 NA ATOM 27 N LIG 1 4.322 3.128 0.958 0.00 0.00 -0.138 NA ATOM 28 C LIG 1 4.730 2.780 -0.238 0.00 0.00 +0.224 A ENDBRANCH 21 25 ENDBRANCH 17 21 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 29 ATOM 29 C LIG 1 -2.608 -1.173 -3.739 0.00 0.00 +0.418 C ATOM 30 F LIG 1 -2.530 -2.519 -3.546 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -3.749 -0.957 -4.445 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -1.581 -0.864 -4.579 0.00 0.00 -0.166 F ENDBRANCH 8 29 BRANCH 6 33 ATOM 33 C LIG 1 -4.669 2.012 -0.353 0.00 0.00 +0.119 C BRANCH 33 34 ATOM 34 N LIG 1 -5.935 1.271 -0.233 0.00 0.00 -0.294 NA ATOM 35 C LIG 1 -7.064 2.214 -0.079 0.00 0.00 +0.113 C ATOM 36 C LIG 1 -8.394 1.469 0.114 0.00 0.00 +0.175 C ATOM 37 O LIG 1 -8.342 0.609 1.258 0.00 0.00 -0.377 OA ATOM 38 C LIG 1 -7.280 -0.343 1.108 0.00 0.00 +0.175 C ATOM 39 C LIG 1 -5.923 0.360 0.935 0.00 0.00 +0.113 C ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 7