REMARK Name = BDB001959 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.639 -1.831 0.763 0.00 0.00 +0.146 C ATOM 2 C LIG 1 -5.957 -2.459 0.279 0.00 0.00 -0.044 C ATOM 3 C LIG 1 -6.245 -3.841 0.838 0.00 0.00 +0.042 C ATOM 4 C LIG 1 -6.898 -1.915 -0.523 0.00 0.00 +0.001 C ATOM 5 C LIG 1 -6.948 -0.608 -1.137 0.00 0.00 +0.000 C ATOM 6 C LIG 1 -6.975 0.593 -0.533 0.00 0.00 -0.000 C ATOM 7 C LIG 1 -6.977 0.827 0.894 0.00 0.00 -0.004 C ATOM 8 C LIG 1 -6.604 1.960 1.506 0.00 0.00 -0.024 C ATOM 9 C LIG 1 -6.073 3.229 0.867 0.00 0.00 +0.009 C ATOM 10 C LIG 1 -6.603 4.429 1.653 0.00 0.00 +0.012 C ATOM 11 C LIG 1 -4.528 3.138 0.792 0.00 0.00 +0.018 C ATOM 12 C LIG 1 -3.750 4.280 0.093 0.00 0.00 +0.055 C ATOM 13 C LIG 1 -4.451 4.794 -1.160 0.00 0.00 +0.015 C ATOM 14 C LIG 1 -3.369 5.404 1.065 0.00 0.00 +0.167 C ATOM 15 O LIG 1 -3.860 5.478 2.198 0.00 0.00 -0.294 OA ATOM 16 C LIG 1 -2.367 6.490 0.630 0.00 0.00 +0.216 C ATOM 17 C LIG 1 -0.996 5.939 0.160 0.00 0.00 +0.176 C ATOM 18 C LIG 1 -0.305 4.911 1.056 0.00 0.00 -0.045 C ATOM 19 C LIG 1 -0.295 5.281 2.526 0.00 0.00 +0.041 C ATOM 20 C LIG 1 0.346 3.781 0.688 0.00 0.00 -0.015 C ATOM 21 C LIG 1 0.604 3.227 -0.701 0.00 0.00 +0.075 C ATOM 22 C LIG 1 1.673 4.032 -1.445 0.00 0.00 +0.020 C ATOM 23 C LIG 1 1.036 1.743 -0.696 0.00 0.00 +0.143 C ATOM 24 O LIG 1 0.501 0.938 -1.465 0.00 0.00 -0.297 OA ATOM 25 C LIG 1 2.172 1.319 0.239 0.00 0.00 +0.119 C ATOM 26 C LIG 1 2.881 0.028 -0.233 0.00 0.00 +0.186 C ATOM 27 O LIG 1 2.837 -0.986 0.806 0.00 0.00 -0.459 OA ATOM 28 C LIG 1 1.615 -1.535 1.046 0.00 0.00 +0.328 C ATOM 29 O LIG 1 0.548 -0.981 0.809 0.00 0.00 -0.249 OA ATOM 30 C LIG 1 1.718 -2.913 1.709 0.00 0.00 +0.185 C ATOM 31 N LIG 1 0.552 -3.801 1.527 0.00 0.00 -0.282 N ATOM 32 C LIG 1 0.438 -4.815 2.572 0.00 0.00 +0.109 C ATOM 33 C LIG 1 1.807 -5.435 2.900 0.00 0.00 +0.019 C ATOM 34 C LIG 1 2.841 -5.206 1.793 0.00 0.00 +0.004 C ATOM 35 C LIG 1 0.004 -4.134 0.271 0.00 0.00 +0.288 C ATOM 36 O LIG 1 -0.694 -5.126 0.076 0.00 0.00 -0.267 OA ATOM 37 C LIG 1 0.328 -3.272 -0.940 0.00 0.00 +0.276 C ATOM 38 O LIG 1 1.505 -3.164 -1.276 0.00 0.00 -0.281 OA ATOM 39 C LIG 1 -0.876 -2.659 -1.695 0.00 0.00 +0.240 C ATOM 40 O LIG 1 -1.818 -2.175 -0.745 0.00 0.00 -0.339 OA ATOM 41 C LIG 1 -3.004 -1.619 -1.321 0.00 0.00 +0.125 C ATOM 42 C LIG 1 -3.744 -2.669 -2.139 0.00 0.00 +0.032 C ATOM 43 C LIG 1 -2.832 -3.217 -3.230 0.00 0.00 +0.011 C ATOM 44 C LIG 1 -1.518 -3.732 -2.619 0.00 0.00 +0.054 C ATOM 45 C LIG 1 -0.584 -4.196 -3.740 0.00 0.00 +0.013 C ATOM 46 C LIG 1 3.002 -3.716 1.443 0.00 0.00 +0.034 C ATOM 47 C LIG 1 -3.830 -0.946 -0.212 0.00 0.00 +0.067 C ENDROOT BRANCH 1 49 ATOM 48 C LIG 1 -2.928 -2.483 2.301 0.00 0.00 +0.194 C ATOM 49 O LIG 1 -3.805 -2.888 1.261 0.00 0.00 -0.375 OA ENDBRANCH 1 49 BRANCH 16 50 ATOM 50 O LIG 1 -2.862 7.377 -0.382 0.00 0.00 -0.369 OA ATOM 51 C LIG 1 -3.951 8.172 0.081 0.00 0.00 +0.195 C ENDBRANCH 16 50 BRANCH 17 52 ATOM 52 O LIG 1 -1.123 5.479 -1.185 0.00 0.00 -0.384 OA ATOM 53 H LIG 1 -1.593 6.192 -1.660 0.00 0.00 +0.210 HD ENDBRANCH 17 52 BRANCH 26 54 ATOM 54 C LIG 1 4.381 0.286 -0.592 0.00 0.00 +0.027 C ATOM 55 C LIG 1 4.468 1.195 -1.828 0.00 0.00 +0.011 C BRANCH 54 56 ATOM 56 C LIG 1 5.169 -1.034 -0.836 0.00 0.00 +0.010 C BRANCH 56 57 ATOM 57 C LIG 1 6.634 -0.999 -0.337 0.00 0.00 -0.008 C ATOM 58 C LIG 1 7.242 -2.410 -0.323 0.00 0.00 +0.037 C ATOM 59 C LIG 1 8.640 -2.446 0.328 0.00 0.00 +0.147 C ATOM 60 C LIG 1 9.425 -1.128 0.143 0.00 0.00 +0.143 C ATOM 61 C LIG 1 9.019 -0.407 -1.138 0.00 0.00 +0.034 C ATOM 62 C LIG 1 7.527 -0.056 -1.163 0.00 0.00 +0.006 C BRANCH 59 63 ATOM 63 O LIG 1 9.408 -3.506 -0.267 0.00 0.00 -0.377 OA ATOM 64 C LIG 1 9.097 -4.785 0.270 0.00 0.00 +0.194 C ENDBRANCH 59 63 BRANCH 60 65 ATOM 65 O LIG 1 9.182 -0.260 1.259 0.00 0.00 -0.389 OA ATOM 66 H LIG 1 9.775 0.505 1.156 0.00 0.00 +0.210 HD ENDBRANCH 60 65 ENDBRANCH 56 57 ENDBRANCH 54 56 ENDBRANCH 26 54 BRANCH 39 67 ATOM 67 O LIG 1 -0.448 -1.570 -2.511 0.00 0.00 -0.358 OA ATOM 68 H LIG 1 -0.046 -0.910 -1.908 0.00 0.00 +0.213 HD ENDBRANCH 39 67 TORSDOF 9