REMARK Name = BDB064972 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.267 -5.853 -4.718 0.00 0.00 +0.109 C ATOM 2 C LIG 1 -4.986 -5.181 -3.577 0.00 0.00 +0.213 C ATOM 3 N LIG 1 -4.211 -4.488 -2.655 0.00 0.00 -0.297 N ATOM 4 C LIG 1 -4.944 -3.884 -1.523 0.00 0.00 +0.148 C ATOM 5 C LIG 1 -4.097 -2.871 -0.841 0.00 0.00 +0.033 A ATOM 6 C LIG 1 -4.417 -1.918 0.158 0.00 0.00 +0.152 A ATOM 7 N LIG 1 -3.344 -1.183 0.475 0.00 0.00 -0.155 NA ATOM 8 N LIG 1 -2.358 -1.633 -0.326 0.00 0.00 -0.263 N ATOM 9 C LIG 1 -2.760 -2.668 -1.113 0.00 0.00 +0.048 A ATOM 10 C LIG 1 -1.985 -3.425 -2.123 0.00 0.00 +0.074 C ATOM 11 C LIG 1 -2.759 -4.713 -2.478 0.00 0.00 +0.114 C ATOM 12 O LIG 1 -6.212 -5.250 -3.494 0.00 0.00 -0.276 OA ENDROOT BRANCH 6 13 ATOM 13 N LIG 1 -5.668 -1.792 0.696 0.00 0.00 -0.283 N ATOM 14 C LIG 1 -6.357 -0.552 0.860 0.00 0.00 +0.039 A ATOM 15 C LIG 1 -7.506 -0.437 1.664 0.00 0.00 -0.025 A ATOM 16 C LIG 1 -8.159 0.802 1.796 0.00 0.00 +0.014 A ATOM 17 C LIG 1 -7.717 1.945 1.112 0.00 0.00 -0.006 A ATOM 18 C LIG 1 -6.610 1.841 0.258 0.00 0.00 +0.027 A ATOM 19 C LIG 1 -8.043 -1.612 2.437 0.00 0.00 +0.038 C ATOM 20 C LIG 1 -7.499 -2.921 1.897 0.00 0.00 +0.024 C ATOM 21 C LIG 1 -5.950 0.597 0.154 0.00 0.00 +0.033 A ATOM 22 C LIG 1 -5.995 -2.795 1.726 0.00 0.00 +0.113 C BRANCH 17 23 ATOM 23 C LIG 1 -8.445 3.180 1.322 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -7.894 4.352 1.795 0.00 0.00 +0.116 A ATOM 25 N LIG 1 -8.920 5.249 1.870 0.00 0.00 -0.274 N ATOM 26 C LIG 1 -8.836 6.628 2.283 0.00 0.00 +0.172 C ATOM 27 N LIG 1 -10.115 4.730 1.528 0.00 0.00 -0.179 NA ATOM 28 C LIG 1 -9.821 3.472 1.188 0.00 0.00 +0.142 A ENDBRANCH 17 23 BRANCH 18 29 ATOM 29 C LIG 1 -6.081 2.995 -0.553 0.00 0.00 +0.372 C ATOM 30 F LIG 1 -7.046 3.727 -1.177 0.00 0.00 -0.204 F ATOM 31 F LIG 1 -5.350 3.879 0.186 0.00 0.00 -0.204 F ENDBRANCH 18 29 ENDBRANCH 6 13 BRANCH 8 32 ATOM 32 C LIG 1 -1.048 -0.991 -0.280 0.00 0.00 +0.108 C ATOM 33 C LIG 1 -0.363 -1.198 1.073 0.00 0.00 +0.027 C ATOM 34 C LIG 1 1.068 -0.650 1.081 0.00 0.00 +0.007 C ATOM 35 C LIG 1 1.272 0.579 0.170 0.00 0.00 +0.003 C ATOM 36 C LIG 1 -0.039 1.354 -0.000 0.00 0.00 +0.007 C ATOM 37 C LIG 1 -1.124 0.500 -0.662 0.00 0.00 +0.027 C BRANCH 35 38 ATOM 38 C LIG 1 2.382 1.510 0.704 0.00 0.00 +0.088 C BRANCH 38 39 ATOM 39 N LIG 1 3.683 0.850 0.817 0.00 0.00 -0.294 NA ATOM 40 C LIG 1 4.672 1.683 1.538 0.00 0.00 +0.120 C ATOM 41 C LIG 1 5.988 1.351 0.906 0.00 0.00 -0.028 A ATOM 42 C LIG 1 5.757 0.644 -0.292 0.00 0.00 -0.028 A ATOM 43 C LIG 1 6.795 0.235 -1.117 0.00 0.00 +0.019 A ATOM 44 C LIG 1 8.064 0.568 -0.681 0.00 0.00 +0.050 A ATOM 45 C LIG 1 9.365 0.315 -1.296 0.00 0.00 +0.255 C ATOM 46 O LIG 1 9.524 -0.288 -2.341 0.00 0.00 -0.270 OA ATOM 47 N LIG 1 10.305 0.896 -0.488 0.00 0.00 -0.222 N ATOM 48 C LIG 1 9.738 1.446 0.630 0.00 0.00 +0.255 C ATOM 49 O LIG 1 10.276 1.985 1.577 0.00 0.00 -0.270 OA ATOM 50 C LIG 1 8.293 1.265 0.502 0.00 0.00 +0.050 A ATOM 51 C LIG 1 7.267 1.679 1.333 0.00 0.00 +0.019 A ATOM 52 C LIG 1 4.280 0.481 -0.486 0.00 0.00 +0.120 C BRANCH 47 53 ATOM 53 C LIG 1 11.734 0.751 -0.715 0.00 0.00 +0.171 C ATOM 54 C LIG 1 12.287 -0.357 0.187 0.00 0.00 +0.240 C ATOM 55 O LIG 1 11.601 -1.256 0.668 0.00 0.00 -0.273 OA ATOM 56 N LIG 1 13.650 -0.337 0.385 0.00 0.00 -0.255 N ATOM 57 H LIG 1 14.024 -1.081 0.958 0.00 0.00 +0.158 HD ATOM 58 C LIG 1 14.545 0.627 -0.006 0.00 0.00 +0.219 C ATOM 59 O LIG 1 15.738 0.531 0.266 0.00 0.00 -0.275 OA ATOM 60 C LIG 1 13.998 1.765 -0.838 0.00 0.00 +0.098 C ATOM 61 C LIG 1 12.536 2.035 -0.514 0.00 0.00 +0.041 C ENDBRANCH 47 53 ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 8 32 TORSDOF 7