REMARK Name = BDB040661 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -3.280 -0.428 -2.503 0.00 0.00 -0.252 OA ATOM 2 C LIG 1 -2.498 -0.412 -1.569 0.00 0.00 +0.310 C ATOM 3 N LIG 1 -2.627 0.286 -0.409 0.00 0.00 -0.215 N ATOM 4 C LIG 1 -1.582 0.027 0.438 0.00 0.00 +0.252 C ATOM 5 O LIG 1 -1.398 0.529 1.538 0.00 0.00 -0.272 OA ATOM 6 C LIG 1 -0.673 -0.996 -0.248 0.00 0.00 +0.141 C ATOM 7 C LIG 1 0.773 -0.619 -0.386 0.00 0.00 -0.009 A ATOM 8 C LIG 1 1.575 -1.756 -0.215 0.00 0.00 -0.008 A ATOM 9 C LIG 1 2.953 -1.694 -0.356 0.00 0.00 +0.015 A ATOM 10 C LIG 1 3.544 -0.453 -0.633 0.00 0.00 -0.015 A ATOM 11 C LIG 1 2.734 0.692 -0.780 0.00 0.00 +0.009 A ATOM 12 C LIG 1 0.727 -2.960 0.063 0.00 0.00 +0.199 C ATOM 13 F LIG 1 0.484 -3.684 -1.064 0.00 0.00 -0.240 F ATOM 14 C LIG 1 1.342 0.613 -0.669 0.00 0.00 +0.007 A ATOM 15 C LIG 1 -0.588 -2.319 0.526 0.00 0.00 +0.082 C ATOM 16 N LIG 1 -1.330 -1.130 -1.521 0.00 0.00 -0.281 N ATOM 17 H LIG 1 -1.040 -1.747 -2.269 0.00 0.00 +0.152 HD ENDROOT BRANCH 10 18 ATOM 18 C LIG 1 4.981 -0.359 -0.790 0.00 0.00 +0.020 A ATOM 19 C LIG 1 5.775 0.629 -0.248 0.00 0.00 +0.117 A ATOM 20 N LIG 1 7.060 0.332 -0.618 0.00 0.00 -0.265 N ATOM 21 N LIG 1 7.149 -0.755 -1.406 0.00 0.00 -0.179 NA ATOM 22 C LIG 1 5.888 -1.187 -1.490 0.00 0.00 +0.142 A BRANCH 20 23 ATOM 23 C LIG 1 8.209 1.181 -0.281 0.00 0.00 +0.135 C ATOM 24 C LIG 1 9.584 0.473 -0.359 0.00 0.00 +0.113 C ATOM 25 N LIG 1 9.937 1.192 0.893 0.00 0.00 -0.291 NA ATOM 26 C LIG 1 8.497 1.233 1.240 0.00 0.00 +0.113 C BRANCH 25 27 ATOM 27 C LIG 1 10.760 0.511 1.902 0.00 0.00 +0.108 C ATOM 28 C LIG 1 12.106 0.089 1.296 0.00 0.00 +0.181 C ATOM 29 O LIG 1 11.730 -1.313 1.325 0.00 0.00 -0.377 OA ATOM 30 C LIG 1 10.535 -0.994 2.083 0.00 0.00 +0.181 C ENDBRANCH 25 27 ENDBRANCH 20 23 ENDBRANCH 10 18 BRANCH 3 31 ATOM 31 C LIG 1 -3.771 1.116 -0.099 0.00 0.00 +0.213 C BRANCH 31 32 ATOM 32 C LIG 1 -4.906 0.168 0.319 0.00 0.00 +0.235 C ATOM 33 N LIG 1 -6.079 0.072 -0.448 0.00 0.00 -0.280 N ATOM 34 O LIG 1 -4.731 -0.548 1.312 0.00 0.00 -0.274 OA BRANCH 33 35 ATOM 35 C LIG 1 -7.272 -0.802 0.062 0.00 0.00 +0.143 C ATOM 36 C LIG 1 -7.711 -0.447 1.508 0.00 0.00 +0.110 C ATOM 37 C LIG 1 -7.646 -1.943 1.880 0.00 0.00 +0.253 C ATOM 38 F LIG 1 -8.850 -2.551 1.976 0.00 0.00 -0.206 F ATOM 39 F LIG 1 -6.982 -2.236 3.020 0.00 0.00 -0.206 F ATOM 40 C LIG 1 -6.885 -2.224 0.565 0.00 0.00 +0.110 C BRANCH 35 41 ATOM 41 C LIG 1 -8.470 -0.918 -0.897 0.00 0.00 +0.411 C ATOM 42 F LIG 1 -9.450 -1.702 -0.393 0.00 0.00 -0.168 F ATOM 43 F LIG 1 -8.084 -1.459 -2.077 0.00 0.00 -0.168 F ATOM 44 F LIG 1 -9.018 0.293 -1.153 0.00 0.00 -0.168 F ENDBRANCH 35 41 ENDBRANCH 33 35 BRANCH 33 45 ATOM 45 C LIG 1 -6.325 1.005 -1.571 0.00 0.00 +0.164 C BRANCH 45 46 ATOM 46 C LIG 1 -6.823 2.364 -1.107 0.00 0.00 +0.059 A ATOM 47 N LIG 1 -6.306 2.861 0.050 0.00 0.00 -0.255 NA ATOM 48 C LIG 1 -6.745 4.077 0.457 0.00 0.00 +0.149 A ATOM 49 C LIG 1 -7.665 4.830 -0.246 0.00 0.00 +0.141 A ATOM 50 F LIG 1 -8.059 6.025 0.212 0.00 0.00 -0.204 F ATOM 51 C LIG 1 -8.172 4.328 -1.432 0.00 0.00 +0.042 A ATOM 52 C LIG 1 -7.743 3.078 -1.876 0.00 0.00 +0.028 A ENDBRANCH 45 46 ENDBRANCH 33 45 ENDBRANCH 31 32 ENDBRANCH 3 31 TORSDOF 9