REMARK Name = BDB063301 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.398 -2.444 -1.367 0.00 0.00 +0.146 C ATOM 2 C LIG 1 -6.341 -1.229 -1.284 0.00 0.00 -0.044 C ATOM 3 C LIG 1 -7.531 -1.329 -2.229 0.00 0.00 +0.042 C ATOM 4 C LIG 1 -6.301 -0.117 -0.516 0.00 0.00 +0.001 C ATOM 5 C LIG 1 -5.406 0.292 0.544 0.00 0.00 +0.000 C ATOM 6 C LIG 1 -5.468 1.456 1.212 0.00 0.00 -0.000 C ATOM 7 C LIG 1 -6.357 2.570 0.974 0.00 0.00 -0.004 C ATOM 8 C LIG 1 -6.250 3.479 -0.010 0.00 0.00 -0.024 C ATOM 9 C LIG 1 -5.180 3.561 -1.078 0.00 0.00 +0.009 C ATOM 10 C LIG 1 -5.828 3.253 -2.432 0.00 0.00 +0.012 C ATOM 11 C LIG 1 -4.501 4.955 -1.144 0.00 0.00 +0.018 C ATOM 12 C LIG 1 -3.429 5.276 -0.069 0.00 0.00 +0.055 C ATOM 13 C LIG 1 -4.033 5.341 1.329 0.00 0.00 +0.015 C ATOM 14 C LIG 1 -2.210 4.347 -0.217 0.00 0.00 +0.167 C ATOM 15 O LIG 1 -2.030 3.720 -1.269 0.00 0.00 -0.294 OA ATOM 16 C LIG 1 -1.179 4.230 0.916 0.00 0.00 +0.216 C ATOM 17 C LIG 1 -0.465 5.571 1.195 0.00 0.00 +0.176 C ATOM 18 C LIG 1 0.567 5.457 2.319 0.00 0.00 -0.045 C ATOM 19 C LIG 1 0.125 6.078 3.622 0.00 0.00 +0.041 C ATOM 20 C LIG 1 1.774 4.853 2.243 0.00 0.00 -0.020 C ATOM 21 C LIG 1 2.400 4.147 1.052 0.00 0.00 +0.037 C ATOM 22 C LIG 1 3.602 4.978 0.588 0.00 0.00 +0.014 C ATOM 23 C LIG 1 2.758 2.662 1.398 0.00 0.00 +0.125 C ATOM 24 C LIG 1 3.201 1.891 0.142 0.00 0.00 +0.076 C ATOM 25 C LIG 1 3.286 0.343 0.190 0.00 0.00 +0.182 C ATOM 26 O LIG 1 2.404 -0.303 1.134 0.00 0.00 -0.460 OA ATOM 27 C LIG 1 1.070 -0.265 0.865 0.00 0.00 +0.328 C ATOM 28 O LIG 1 0.523 0.601 0.193 0.00 0.00 -0.249 OA ATOM 29 C LIG 1 0.302 -1.375 1.601 0.00 0.00 +0.185 C ATOM 30 N LIG 1 1.067 -2.630 1.767 0.00 0.00 -0.282 N ATOM 31 C LIG 1 1.647 -2.876 3.078 0.00 0.00 +0.109 C ATOM 32 C LIG 1 0.544 -2.997 4.120 0.00 0.00 +0.019 C ATOM 33 C LIG 1 -0.578 -1.974 3.915 0.00 0.00 +0.004 C ATOM 34 C LIG 1 1.153 -3.614 0.786 0.00 0.00 +0.288 C ATOM 35 O LIG 1 1.657 -4.718 0.960 0.00 0.00 -0.267 OA ATOM 36 C LIG 1 0.636 -3.289 -0.603 0.00 0.00 +0.276 C ATOM 37 O LIG 1 1.263 -2.478 -1.286 0.00 0.00 -0.281 OA ATOM 38 C LIG 1 -0.673 -3.951 -1.075 0.00 0.00 +0.240 C ATOM 39 O LIG 1 -1.717 -3.083 -0.608 0.00 0.00 -0.339 OA ATOM 40 C LIG 1 -3.025 -3.464 -1.072 0.00 0.00 +0.125 C ATOM 41 C LIG 1 -3.371 -4.796 -0.415 0.00 0.00 +0.032 C ATOM 42 C LIG 1 -2.358 -5.851 -0.849 0.00 0.00 +0.011 C ATOM 43 C LIG 1 -0.910 -5.396 -0.581 0.00 0.00 +0.054 C ATOM 44 C LIG 1 0.045 -6.412 -1.217 0.00 0.00 +0.013 C ATOM 45 C LIG 1 -0.189 -0.845 2.960 0.00 0.00 +0.034 C ATOM 46 C LIG 1 -4.007 -2.337 -0.708 0.00 0.00 +0.067 C ENDROOT BRANCH 1 48 ATOM 47 C LIG 1 -5.755 -3.931 -3.218 0.00 0.00 +0.194 C ATOM 48 O LIG 1 -5.177 -2.713 -2.764 0.00 0.00 -0.375 OA ENDBRANCH 1 48 BRANCH 16 49 ATOM 49 O LIG 1 -1.786 3.741 2.116 0.00 0.00 -0.369 OA ATOM 50 C LIG 1 -1.870 2.325 2.111 0.00 0.00 +0.195 C ENDBRANCH 16 49 BRANCH 17 51 ATOM 51 O LIG 1 0.168 6.081 0.022 0.00 0.00 -0.384 OA ATOM 52 H LIG 1 0.878 6.677 0.316 0.00 0.00 +0.210 HD ENDBRANCH 17 51 BRANCH 23 53 ATOM 53 O LIG 1 3.781 2.617 2.393 0.00 0.00 -0.391 OA ATOM 54 H LIG 1 4.592 2.981 2.003 0.00 0.00 +0.210 HD ENDBRANCH 23 53 BRANCH 25 55 ATOM 55 C LIG 1 4.698 -0.274 0.415 0.00 0.00 +0.027 C ATOM 56 C LIG 1 5.308 0.066 1.776 0.00 0.00 +0.011 C BRANCH 55 57 ATOM 57 C LIG 1 5.666 0.053 -0.747 0.00 0.00 +0.010 C BRANCH 57 58 ATOM 58 C LIG 1 7.042 -0.663 -0.715 0.00 0.00 -0.008 C ATOM 59 C LIG 1 6.989 -2.200 -0.594 0.00 0.00 +0.037 C ATOM 60 C LIG 1 6.502 -2.915 -1.863 0.00 0.00 +0.147 C ATOM 61 C LIG 1 7.333 -2.480 -3.090 0.00 0.00 +0.143 C ATOM 62 C LIG 1 7.404 -0.958 -3.234 0.00 0.00 +0.034 C ATOM 63 C LIG 1 7.878 -0.275 -1.949 0.00 0.00 +0.006 C BRANCH 60 64 ATOM 64 O LIG 1 5.114 -2.622 -2.036 0.00 0.00 -0.377 OA ATOM 65 C LIG 1 4.404 -3.613 -2.762 0.00 0.00 +0.194 C ENDBRANCH 60 64 BRANCH 61 66 ATOM 66 O LIG 1 8.668 -2.986 -2.991 0.00 0.00 -0.389 OA ATOM 67 H LIG 1 8.612 -3.955 -3.013 0.00 0.00 +0.210 HD ENDBRANCH 61 66 ENDBRANCH 57 58 ENDBRANCH 55 57 ENDBRANCH 25 55 BRANCH 38 68 ATOM 68 O LIG 1 -0.668 -3.931 -2.506 0.00 0.00 -0.358 OA ATOM 69 H LIG 1 -0.253 -3.078 -2.748 0.00 0.00 +0.213 HD ENDBRANCH 38 68 TORSDOF 10