REMARK Name = BDB062819 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.999 -0.874 -1.218 0.00 0.00 +0.146 C ATOM 2 C LIG 1 -3.866 0.135 -1.095 0.00 0.00 -0.044 C ATOM 3 C LIG 1 -3.480 0.744 -2.425 0.00 0.00 +0.042 C ATOM 4 C LIG 1 -3.206 0.551 0.005 0.00 0.00 +0.001 C ATOM 5 C LIG 1 -3.449 0.232 1.389 0.00 0.00 +0.000 C ATOM 6 C LIG 1 -4.507 0.604 2.126 0.00 0.00 -0.000 C ATOM 7 C LIG 1 -5.627 1.387 1.672 0.00 0.00 -0.004 C ATOM 8 C LIG 1 -5.702 2.715 1.480 0.00 0.00 -0.024 C ATOM 9 C LIG 1 -4.720 3.846 1.730 0.00 0.00 +0.009 C ATOM 10 C LIG 1 -3.624 3.549 2.752 0.00 0.00 +0.012 C ATOM 11 C LIG 1 -4.166 4.337 0.371 0.00 0.00 +0.018 C ATOM 12 C LIG 1 -3.580 5.759 0.285 0.00 0.00 +0.055 C ATOM 13 C LIG 1 -4.424 6.821 0.987 0.00 0.00 +0.015 C ATOM 14 C LIG 1 -2.118 5.878 0.729 0.00 0.00 +0.167 C ATOM 15 O LIG 1 -1.811 6.007 1.919 0.00 0.00 -0.294 OA ATOM 16 C LIG 1 -1.024 5.936 -0.355 0.00 0.00 +0.216 C ATOM 17 C LIG 1 -0.943 4.588 -1.122 0.00 0.00 +0.176 C ATOM 18 C LIG 1 0.223 4.440 -2.116 0.00 0.00 -0.045 C ATOM 19 C LIG 1 0.596 5.680 -2.895 0.00 0.00 +0.041 C ATOM 20 C LIG 1 0.926 3.310 -2.370 0.00 0.00 -0.015 C ATOM 21 C LIG 1 0.710 1.903 -1.836 0.00 0.00 +0.075 C ATOM 22 C LIG 1 1.143 0.899 -2.907 0.00 0.00 +0.020 C ATOM 23 C LIG 1 1.459 1.716 -0.497 0.00 0.00 +0.143 C ATOM 24 O LIG 1 1.818 2.688 0.178 0.00 0.00 -0.297 OA ATOM 25 C LIG 1 1.589 0.304 0.055 0.00 0.00 +0.119 C ATOM 26 C LIG 1 2.723 0.147 1.080 0.00 0.00 +0.186 C ATOM 27 O LIG 1 2.491 -0.946 2.018 0.00 0.00 -0.459 OA ATOM 28 C LIG 1 2.034 -2.168 1.635 0.00 0.00 +0.328 C ATOM 29 O LIG 1 1.798 -2.513 0.484 0.00 0.00 -0.249 OA ATOM 30 C LIG 1 1.803 -3.044 2.885 0.00 0.00 +0.185 C ATOM 31 N LIG 1 1.119 -4.330 2.586 0.00 0.00 -0.282 N ATOM 32 C LIG 1 1.732 -5.540 3.117 0.00 0.00 +0.109 C ATOM 33 C LIG 1 3.202 -5.644 2.738 0.00 0.00 +0.019 C ATOM 34 C LIG 1 3.980 -4.345 2.953 0.00 0.00 +0.004 C ATOM 35 C LIG 1 -0.265 -4.380 2.348 0.00 0.00 +0.288 C ATOM 36 O LIG 1 -0.974 -5.327 2.671 0.00 0.00 -0.267 OA ATOM 37 C LIG 1 -0.912 -3.208 1.617 0.00 0.00 +0.276 C ATOM 38 O LIG 1 -0.744 -2.072 2.073 0.00 0.00 -0.281 OA ATOM 39 C LIG 1 -1.688 -3.483 0.293 0.00 0.00 +0.240 C ATOM 40 O LIG 1 -2.904 -2.735 0.473 0.00 0.00 -0.339 OA ATOM 41 C LIG 1 -3.968 -3.091 -0.398 0.00 0.00 +0.125 C ATOM 42 C LIG 1 -4.451 -4.503 -0.029 0.00 0.00 +0.032 C ATOM 43 C LIG 1 -3.319 -5.398 0.474 0.00 0.00 +0.011 C ATOM 44 C LIG 1 -1.951 -4.975 -0.072 0.00 0.00 +0.054 C ATOM 45 C LIG 1 -1.833 -5.307 -1.573 0.00 0.00 +0.013 C ATOM 46 C LIG 1 3.138 -3.266 3.624 0.00 0.00 +0.034 C ATOM 47 C LIG 1 -5.116 -2.076 -0.257 0.00 0.00 +0.067 C ENDROOT BRANCH 1 49 ATOM 48 C LIG 1 -7.131 -0.449 -2.209 0.00 0.00 +0.194 C ATOM 49 O LIG 1 -6.224 -0.122 -1.166 0.00 0.00 -0.375 OA ENDBRANCH 1 49 BRANCH 16 50 ATOM 50 O LIG 1 -1.315 7.028 -1.239 0.00 0.00 -0.369 OA ATOM 51 C LIG 1 -0.956 8.288 -0.680 0.00 0.00 +0.195 C ENDBRANCH 16 50 BRANCH 17 52 ATOM 52 O LIG 1 -0.858 3.541 -0.150 0.00 0.00 -0.384 OA ATOM 53 H LIG 1 0.018 3.631 0.285 0.00 0.00 +0.210 HD ENDBRANCH 17 52 BRANCH 26 54 ATOM 54 C LIG 1 4.186 0.081 0.541 0.00 0.00 +0.027 C ATOM 55 C LIG 1 4.670 1.458 0.074 0.00 0.00 +0.011 C BRANCH 54 56 ATOM 56 C LIG 1 4.405 -0.992 -0.550 0.00 0.00 +0.010 C BRANCH 56 57 ATOM 57 C LIG 1 5.836 -1.094 -1.111 0.00 0.00 -0.007 C ATOM 58 C LIG 1 6.906 -1.534 -0.080 0.00 0.00 -0.005 C ATOM 59 C LIG 1 8.303 -1.248 -0.672 0.00 0.00 +0.035 C ATOM 60 C LIG 1 8.408 -2.283 -1.807 0.00 0.00 +0.118 C ATOM 61 C LIG 1 7.099 -3.079 -1.678 0.00 0.00 +0.018 C ATOM 62 C LIG 1 6.858 -3.060 -0.167 0.00 0.00 +0.010 C ATOM 63 C LIG 1 5.931 -2.217 -2.179 0.00 0.00 +0.010 C BRANCH 60 64 ATOM 64 O LIG 1 9.511 -3.152 -1.593 0.00 0.00 -0.392 OA ATOM 65 H LIG 1 10.312 -2.600 -1.561 0.00 0.00 +0.210 HD ENDBRANCH 60 64 ENDBRANCH 56 57 ENDBRANCH 54 56 ENDBRANCH 26 54 BRANCH 39 66 ATOM 66 O LIG 1 -0.975 -2.853 -0.774 0.00 0.00 -0.358 OA ATOM 67 H LIG 1 -0.628 -2.026 -0.395 0.00 0.00 +0.213 HD ENDBRANCH 39 66 TORSDOF 8