REMARK Name = BDB025768 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.191 -0.891 -0.338 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.708 0.378 0.065 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.660 0.588 0.261 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.579 -0.453 0.049 0.00 0.00 +0.015 A ATOM 5 C LIG 1 1.087 -1.700 -0.360 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.927 -2.719 -0.600 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.275 -1.924 -0.551 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -5.060 -2.469 -3.003 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.556 -1.484 -1.939 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -5.324 -1.470 -0.673 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -6.757 -1.669 -0.783 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.677 -2.157 0.459 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -4.720 -3.690 0.358 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -3.212 -1.663 0.714 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.588 -1.057 -0.492 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -3.019 -1.688 -1.749 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 3.020 -0.216 0.265 0.00 0.00 -0.039 C ATOM 18 C LIG 1 3.781 -1.144 1.182 0.00 0.00 +0.051 C ATOM 19 C LIG 1 5.309 -0.986 1.053 0.00 0.00 +0.089 C ATOM 20 N LIG 1 5.681 0.430 1.020 0.00 0.00 -0.294 NA ATOM 21 C LIG 1 5.114 1.101 -0.152 0.00 0.00 +0.112 C ATOM 22 C LIG 1 3.654 0.800 -0.351 0.00 0.00 -0.007 C BRANCH 20 23 ATOM 23 C LIG 1 7.109 0.689 1.220 0.00 0.00 +0.121 C BRANCH 23 24 ATOM 24 C LIG 1 8.060 0.154 0.180 0.00 0.00 -0.015 A ATOM 25 C LIG 1 8.598 -1.126 0.287 0.00 0.00 +0.115 A ATOM 26 N LIG 1 9.461 -1.669 -0.602 0.00 0.00 -0.263 NA ATOM 27 C LIG 1 9.809 -0.899 -1.654 0.00 0.00 +0.111 A ATOM 28 C LIG 1 9.339 0.388 -1.855 0.00 0.00 +0.020 A ATOM 29 C LIG 1 8.454 0.920 -0.921 0.00 0.00 +0.008 A ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 2 30 ATOM 30 N LIG 1 -1.694 1.374 0.221 0.00 0.00 -0.280 N ATOM 31 H LIG 1 -2.627 1.016 0.016 0.00 0.00 +0.155 HD ATOM 32 C LIG 1 -1.528 2.697 0.538 0.00 0.00 +0.250 C ATOM 33 O LIG 1 -0.486 3.298 0.758 0.00 0.00 -0.270 OA BRANCH 32 34 ATOM 34 C LIG 1 -2.823 3.430 0.557 0.00 0.00 +0.065 A ATOM 35 C LIG 1 -3.742 3.404 1.688 0.00 0.00 +0.073 A ATOM 36 C LIG 1 -4.899 4.091 1.608 0.00 0.00 +0.083 A ATOM 37 C LIG 1 -5.236 4.869 0.389 0.00 0.00 +0.249 A ATOM 38 O LIG 1 -6.287 5.489 0.303 0.00 0.00 -0.268 OA ATOM 39 N LIG 1 -4.298 4.842 -0.614 0.00 0.00 -0.328 N ATOM 40 H LIG 1 -4.521 5.383 -1.441 0.00 0.00 +0.168 HD ATOM 41 C LIG 1 -3.117 4.145 -0.540 0.00 0.00 +0.099 A BRANCH 35 42 ATOM 42 C LIG 1 -3.356 2.630 2.909 0.00 0.00 +0.418 C ATOM 43 F LIG 1 -3.282 1.299 2.659 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -4.261 2.775 3.914 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -2.160 3.014 3.413 0.00 0.00 -0.166 F ENDBRANCH 35 42 ENDBRANCH 32 34 ENDBRANCH 2 30 TORSDOF 7