REMARK Name = BDB041593 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.190 -0.198 -0.699 0.00 0.00 -0.030 A ATOM 2 C LIG 1 0.176 -0.358 -0.388 0.00 0.00 +0.048 A ATOM 3 C LIG 1 0.980 0.731 -0.025 0.00 0.00 +0.130 A ATOM 4 N LIG 1 0.460 1.965 0.061 0.00 0.00 -0.217 NA ATOM 5 C LIG 1 -0.848 2.149 -0.191 0.00 0.00 +0.121 A ATOM 6 C LIG 1 -1.689 1.108 -0.571 0.00 0.00 +0.048 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 2.354 0.541 0.253 0.00 0.00 -0.248 N ATOM 8 C LIG 1 3.252 1.562 0.584 0.00 0.00 +0.253 C ATOM 9 O LIG 1 3.125 2.770 0.668 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 4.556 0.915 0.797 0.00 0.00 +0.043 A ATOM 11 C LIG 1 5.761 1.490 1.156 0.00 0.00 +0.024 A ATOM 12 C LIG 1 6.862 0.638 1.252 0.00 0.00 +0.015 A ATOM 13 C LIG 1 6.739 -0.749 1.004 0.00 0.00 +0.023 A ATOM 14 C LIG 1 5.498 -1.317 0.668 0.00 0.00 +0.061 A ATOM 15 C LIG 1 4.415 -0.452 0.559 0.00 0.00 -0.006 A ATOM 16 C LIG 1 2.990 -0.760 0.233 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 5.331 -2.797 0.469 0.00 0.00 +0.418 C ATOM 18 F LIG 1 6.488 -3.507 0.523 0.00 0.00 -0.166 F ATOM 19 F LIG 1 4.507 -3.338 1.409 0.00 0.00 -0.166 F ATOM 20 F LIG 1 4.760 -3.096 -0.730 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 8.177 1.200 1.623 0.00 0.00 +0.258 C ATOM 22 O LIG 1 9.160 0.484 1.773 0.00 0.00 -0.296 OA ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 23 ATOM 23 C LIG 1 -2.107 -1.428 -1.175 0.00 0.00 +0.049 C ATOM 24 C LIG 1 -1.416 -2.573 -1.995 0.00 0.00 +0.174 C ATOM 25 O LIG 1 -2.564 -2.634 -2.898 0.00 0.00 -0.378 OA ATOM 26 C LIG 1 -2.891 -1.259 -2.525 0.00 0.00 +0.174 C BRANCH 23 27 ATOM 27 C LIG 1 -2.892 -2.014 0.020 0.00 0.00 +0.092 C BRANCH 27 30 ATOM 28 C LIG 1 -5.462 -3.600 -0.679 0.00 0.00 +0.151 C ATOM 29 N LIG 1 -5.408 -2.243 -0.177 0.00 0.00 -0.320 N ATOM 30 C LIG 1 -4.288 -1.505 0.131 0.00 0.00 +0.134 A ATOM 31 N LIG 1 -4.672 -0.284 0.478 0.00 0.00 -0.135 NA ATOM 32 N LIG 1 -6.047 -0.234 0.412 0.00 0.00 -0.138 NA ATOM 33 C LIG 1 -6.473 -1.421 0.031 0.00 0.00 +0.224 A ENDBRANCH 27 30 ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 5 34 ATOM 34 N LIG 1 -1.274 3.478 -0.079 0.00 0.00 -0.328 N ATOM 35 H LIG 1 -0.418 3.958 0.222 0.00 0.00 +0.147 HD BRANCH 34 36 ATOM 36 C LIG 1 -2.394 3.693 0.843 0.00 0.00 +0.117 C BRANCH 36 37 ATOM 37 C LIG 1 -2.641 5.204 1.006 0.00 0.00 +0.137 C BRANCH 37 38 ATOM 38 C LIG 1 -3.797 5.463 1.864 0.00 0.00 +0.064 C ATOM 39 N LIG 1 -4.715 5.695 2.537 0.00 0.00 -0.197 NA ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 5 34 TORSDOF 10