REMARK Name = BDB004294 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.099 1.622 0.344 0.00 0.00 +0.006 C ATOM 2 C LIG 1 -0.991 2.708 0.303 0.00 0.00 +0.024 C ATOM 3 C LIG 1 -2.362 2.111 -0.013 0.00 0.00 +0.105 C ATOM 4 N LIG 1 -2.682 1.072 0.977 0.00 0.00 -0.328 N ATOM 5 C LIG 1 -1.706 -0.033 1.006 0.00 0.00 +0.105 C ATOM 6 C LIG 1 -0.315 0.515 1.327 0.00 0.00 +0.024 C ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -4.022 0.630 1.028 0.00 0.00 +0.065 A ATOM 8 C LIG 1 -4.982 0.827 0.018 0.00 0.00 +0.145 A ATOM 9 F LIG 1 -4.660 1.438 -1.133 0.00 0.00 -0.204 F ATOM 10 C LIG 1 -6.301 0.385 0.151 0.00 0.00 +0.044 A ATOM 11 C LIG 1 -6.725 -0.275 1.311 0.00 0.00 -0.036 A ATOM 12 C LIG 1 -5.784 -0.483 2.327 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -4.465 -0.032 2.187 0.00 0.00 +0.026 A BRANCH 11 14 ATOM 14 C LIG 1 -8.157 -0.774 1.486 0.00 0.00 +0.063 C ATOM 15 C LIG 1 -8.407 -2.162 0.840 0.00 0.00 +0.068 C ATOM 16 C LIG 1 -9.898 -2.498 0.981 0.00 0.00 +0.238 C ATOM 17 O LIG 1 -10.784 -1.534 0.408 0.00 0.00 -0.491 OA ATOM 18 C LIG 1 -10.499 -0.226 0.691 0.00 0.00 +0.128 A ATOM 19 C LIG 1 -11.532 0.675 0.421 0.00 0.00 +0.091 A ATOM 20 C LIG 1 -11.351 2.027 0.683 0.00 0.00 +0.120 A ATOM 21 C LIG 1 -10.156 2.490 1.214 0.00 0.00 +0.046 A ATOM 22 C LIG 1 -9.121 1.590 1.471 0.00 0.00 +0.011 A ATOM 23 C LIG 1 -9.265 0.220 1.181 0.00 0.00 +0.003 A BRANCH 15 24 ATOM 24 C LIG 1 -7.875 -2.377 -0.576 0.00 0.00 -0.040 A ATOM 25 C LIG 1 -6.698 -3.129 -0.753 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -6.164 -3.346 -2.025 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -6.795 -2.814 -3.144 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -7.957 -2.064 -2.991 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -8.492 -1.846 -1.718 0.00 0.00 +0.004 A ENDBRANCH 15 24 BRANCH 20 30 ATOM 30 O LIG 1 -12.336 2.938 0.441 0.00 0.00 -0.507 OA ATOM 31 H LIG 1 -13.096 2.474 0.053 0.00 0.00 +0.292 HD ENDBRANCH 20 30 ENDBRANCH 11 14 ENDBRANCH 4 7 BRANCH 1 32 ATOM 32 C LIG 1 1.456 2.257 0.717 0.00 0.00 +0.088 C BRANCH 32 36 ATOM 33 N LIG 1 4.872 2.309 -0.780 0.00 0.00 -0.326 N ATOM 34 C LIG 1 3.715 1.671 -1.440 0.00 0.00 +0.120 C ATOM 35 C LIG 1 2.967 0.711 -0.482 0.00 0.00 +0.103 C ATOM 36 N LIG 1 2.568 1.297 0.820 0.00 0.00 -0.299 NA ATOM 37 C LIG 1 3.765 1.935 1.428 0.00 0.00 +0.103 C ATOM 38 C LIG 1 4.515 2.938 0.514 0.00 0.00 +0.120 C BRANCH 33 42 ATOM 39 C LIG 1 8.764 0.800 -1.021 0.00 0.00 +0.125 A ATOM 40 N LIG 1 8.574 2.067 -0.594 0.00 0.00 -0.249 NA ATOM 41 C LIG 1 7.291 2.503 -0.543 0.00 0.00 +0.134 A ATOM 42 C LIG 1 6.149 1.758 -0.871 0.00 0.00 +0.048 A ATOM 43 C LIG 1 6.410 0.462 -1.329 0.00 0.00 +0.027 A ATOM 44 C LIG 1 7.718 -0.030 -1.403 0.00 0.00 +0.035 A BRANCH 39 47 ATOM 45 N LIG 1 10.391 -1.017 -0.781 0.00 0.00 -0.299 N ATOM 46 H LIG 1 9.659 -1.509 -0.275 0.00 0.00 +0.150 HD ATOM 47 C LIG 1 10.186 0.324 -1.069 0.00 0.00 +0.263 C ATOM 48 O LIG 1 11.114 1.083 -1.326 0.00 0.00 -0.269 OA BRANCH 45 55 ATOM 49 O LIG 1 14.638 -4.452 -0.933 0.00 0.00 -0.275 OA ATOM 50 C LIG 1 13.799 -3.562 -0.828 0.00 0.00 +0.219 C ATOM 51 N LIG 1 12.766 -3.672 0.069 0.00 0.00 -0.255 N ATOM 52 H LIG 1 12.705 -4.559 0.549 0.00 0.00 +0.158 HD ATOM 53 C LIG 1 11.648 -2.878 0.129 0.00 0.00 +0.240 C ATOM 54 O LIG 1 10.644 -3.235 0.747 0.00 0.00 -0.273 OA ATOM 55 C LIG 1 11.741 -1.530 -0.592 0.00 0.00 +0.160 C ATOM 56 C LIG 1 12.481 -1.724 -1.910 0.00 0.00 +0.041 C ATOM 57 C LIG 1 13.868 -2.285 -1.633 0.00 0.00 +0.098 C ENDBRANCH 45 55 ENDBRANCH 39 47 ENDBRANCH 33 42 ENDBRANCH 32 36 ENDBRANCH 1 32 TORSDOF 9