REMARK Name = BDB004348 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.171 2.510 0.206 0.00 0.00 +0.031 C ATOM 2 C LIG 1 0.463 1.804 -0.935 0.00 0.00 +0.042 C ATOM 3 C LIG 1 -1.018 2.064 -0.632 0.00 0.00 +0.073 C ATOM 4 C LIG 1 -1.625 1.011 0.320 0.00 0.00 +0.054 C ATOM 5 C LIG 1 -2.425 -0.031 -0.454 0.00 0.00 +0.108 C ATOM 6 N LIG 1 -3.546 0.594 -1.175 0.00 0.00 -0.327 N ATOM 7 C LIG 1 -3.312 1.968 -1.671 0.00 0.00 +0.108 C ATOM 8 C LIG 1 -1.827 2.200 -1.930 0.00 0.00 +0.054 C ATOM 9 O LIG 1 -1.048 3.336 0.065 0.00 0.00 -0.373 OA ATOM 10 C LIG 1 0.291 3.735 0.386 0.00 0.00 +0.165 C ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -4.855 0.424 -0.680 0.00 0.00 +0.065 A ATOM 12 C LIG 1 -5.188 0.159 0.659 0.00 0.00 +0.145 A ATOM 13 F LIG 1 -4.238 0.080 1.606 0.00 0.00 -0.204 F ATOM 14 C LIG 1 -6.514 0.015 1.079 0.00 0.00 +0.044 A ATOM 15 C LIG 1 -7.576 0.135 0.173 0.00 0.00 -0.036 A ATOM 16 C LIG 1 -7.261 0.396 -1.167 0.00 0.00 +0.006 A ATOM 17 C LIG 1 -5.929 0.537 -1.578 0.00 0.00 +0.026 A BRANCH 15 18 ATOM 18 C LIG 1 -9.012 -0.033 0.670 0.00 0.00 +0.063 C ATOM 19 C LIG 1 -9.608 -1.456 0.506 0.00 0.00 +0.068 C ATOM 20 C LIG 1 -10.092 -1.641 -0.934 0.00 0.00 +0.238 C ATOM 21 O LIG 1 -11.132 -0.717 -1.282 0.00 0.00 -0.491 OA ATOM 22 C LIG 1 -10.943 0.575 -0.871 0.00 0.00 +0.128 A ATOM 23 C LIG 1 -11.827 1.510 -1.416 0.00 0.00 +0.091 A ATOM 24 C LIG 1 -11.726 2.847 -1.049 0.00 0.00 +0.120 A ATOM 25 C LIG 1 -10.760 3.266 -0.143 0.00 0.00 +0.046 A ATOM 26 C LIG 1 -9.883 2.333 0.409 0.00 0.00 +0.011 A ATOM 27 C LIG 1 -9.969 0.975 0.054 0.00 0.00 +0.003 A BRANCH 19 28 ATOM 28 C LIG 1 -8.731 -2.578 1.037 0.00 0.00 -0.040 A ATOM 29 C LIG 1 -8.876 -2.987 2.373 0.00 0.00 +0.004 A ATOM 30 C LIG 1 -8.077 -4.004 2.900 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -7.114 -4.619 2.104 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -6.953 -4.220 0.780 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -7.756 -3.208 0.248 0.00 0.00 +0.004 A ENDBRANCH 19 28 BRANCH 24 34 ATOM 34 O LIG 1 -12.567 3.790 -1.563 0.00 0.00 -0.507 OA ATOM 35 H LIG 1 -13.159 3.358 -2.200 0.00 0.00 +0.292 HD ENDBRANCH 24 34 ENDBRANCH 15 18 ENDBRANCH 6 11 BRANCH 1 36 ATOM 36 C LIG 1 2.632 2.879 -0.065 0.00 0.00 +0.090 C BRANCH 36 43 ATOM 37 C LIG 1 5.740 -0.120 -0.519 0.00 0.00 +0.070 C ATOM 38 C LIG 1 4.662 -1.169 -0.568 0.00 0.00 +0.264 C ATOM 39 F LIG 1 3.660 -1.126 -1.510 0.00 0.00 -0.204 F ATOM 40 F LIG 1 4.958 -2.500 -0.367 0.00 0.00 -0.204 F ATOM 41 C LIG 1 4.680 -0.239 0.579 0.00 0.00 +0.089 C ATOM 42 C LIG 1 3.639 0.815 0.757 0.00 0.00 +0.094 C ATOM 43 N LIG 1 3.492 1.726 -0.388 0.00 0.00 -0.301 NA ATOM 44 C LIG 1 4.806 2.193 -0.861 0.00 0.00 +0.085 C ATOM 45 C LIG 1 5.602 1.041 -1.480 0.00 0.00 +0.033 C BRANCH 37 49 ATOM 46 C LIG 1 9.859 -1.249 0.461 0.00 0.00 +0.028 A ATOM 47 C LIG 1 9.167 -0.285 1.205 0.00 0.00 +0.023 A ATOM 48 C LIG 1 7.847 0.070 0.900 0.00 0.00 +0.006 A ATOM 49 C LIG 1 7.165 -0.516 -0.175 0.00 0.00 -0.035 A ATOM 50 C LIG 1 7.873 -1.453 -0.939 0.00 0.00 +0.006 A ATOM 51 C LIG 1 9.197 -1.804 -0.635 0.00 0.00 +0.023 A BRANCH 46 52 ATOM 52 N LIG 1 11.194 -1.496 0.797 0.00 0.00 -0.333 N ATOM 53 H LIG 1 11.290 -1.499 1.815 0.00 0.00 +0.147 HD BRANCH 52 60 ATOM 54 O LIG 1 15.740 -0.902 0.137 0.00 0.00 -0.275 OA ATOM 55 C LIG 1 14.662 -1.482 0.036 0.00 0.00 +0.219 C ATOM 56 N LIG 1 14.346 -2.522 0.872 0.00 0.00 -0.255 N ATOM 57 H LIG 1 15.046 -2.740 1.568 0.00 0.00 +0.158 HD ATOM 58 C LIG 1 13.088 -3.007 1.132 0.00 0.00 +0.239 C ATOM 59 O LIG 1 12.875 -3.659 2.154 0.00 0.00 -0.273 OA ATOM 60 C LIG 1 11.959 -2.588 0.173 0.00 0.00 +0.158 C ATOM 61 C LIG 1 12.566 -2.146 -1.161 0.00 0.00 +0.041 C ATOM 62 C LIG 1 13.602 -1.052 -0.947 0.00 0.00 +0.098 C ENDBRANCH 52 60 ENDBRANCH 46 52 ENDBRANCH 37 49 ENDBRANCH 36 43 ENDBRANCH 1 36 TORSDOF 9