REMARK Name = BDB063302 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.818 0.921 2.494 0.00 0.00 +0.146 C ATOM 2 C LIG 1 -6.127 0.543 1.791 0.00 0.00 -0.044 C ATOM 3 C LIG 1 -7.297 0.475 2.757 0.00 0.00 +0.042 C ATOM 4 C LIG 1 -6.390 0.250 0.498 0.00 0.00 +0.001 C ATOM 5 C LIG 1 -5.513 0.207 -0.648 0.00 0.00 +0.000 C ATOM 6 C LIG 1 -5.734 -0.425 -1.809 0.00 0.00 -0.000 C ATOM 7 C LIG 1 -6.829 -1.278 -2.214 0.00 0.00 -0.004 C ATOM 8 C LIG 1 -7.257 -2.423 -1.655 0.00 0.00 -0.024 C ATOM 9 C LIG 1 -6.817 -3.113 -0.377 0.00 0.00 +0.009 C ATOM 10 C LIG 1 -8.050 -3.733 0.296 0.00 0.00 +0.012 C ATOM 11 C LIG 1 -5.759 -4.207 -0.629 0.00 0.00 +0.018 C ATOM 12 C LIG 1 -4.341 -3.656 -0.885 0.00 0.00 +0.055 C ATOM 13 C LIG 1 -3.710 -3.091 0.382 0.00 0.00 +0.015 C ATOM 14 C LIG 1 -3.430 -4.732 -1.482 0.00 0.00 +0.167 C ATOM 15 O LIG 1 -3.715 -5.931 -1.416 0.00 0.00 -0.294 OA ATOM 16 C LIG 1 -2.177 -4.233 -2.228 0.00 0.00 +0.216 C ATOM 17 C LIG 1 -0.929 -4.846 -1.543 0.00 0.00 +0.176 C ATOM 18 C LIG 1 0.398 -4.550 -2.255 0.00 0.00 -0.045 C ATOM 19 C LIG 1 0.729 -5.598 -3.306 0.00 0.00 +0.041 C ATOM 20 C LIG 1 1.307 -3.571 -2.046 0.00 0.00 -0.020 C ATOM 21 C LIG 1 1.385 -2.352 -1.135 0.00 0.00 +0.038 C ATOM 22 C LIG 1 0.066 -1.617 -0.887 0.00 0.00 +0.014 C ATOM 23 C LIG 1 2.184 -2.683 0.162 0.00 0.00 +0.128 C ATOM 24 C LIG 1 2.562 -1.446 1.012 0.00 0.00 +0.077 C ATOM 25 C LIG 1 3.592 -0.468 0.408 0.00 0.00 +0.182 C ATOM 26 O LIG 1 2.998 0.250 -0.693 0.00 0.00 -0.460 OA ATOM 27 C LIG 1 2.415 1.450 -0.397 0.00 0.00 +0.328 C ATOM 28 O LIG 1 2.293 1.899 0.737 0.00 0.00 -0.249 OA ATOM 29 C LIG 1 1.908 2.160 -1.668 0.00 0.00 +0.185 C ATOM 30 N LIG 1 1.790 3.612 -1.387 0.00 0.00 -0.282 N ATOM 31 C LIG 1 2.936 4.432 -1.751 0.00 0.00 +0.109 C ATOM 32 C LIG 1 3.167 4.385 -3.260 0.00 0.00 +0.019 C ATOM 33 C LIG 1 2.783 3.040 -3.883 0.00 0.00 +0.004 C ATOM 34 C LIG 1 0.750 4.189 -0.652 0.00 0.00 +0.288 C ATOM 35 O LIG 1 0.764 5.345 -0.234 0.00 0.00 -0.267 OA ATOM 36 C LIG 1 -0.499 3.374 -0.356 0.00 0.00 +0.276 C ATOM 37 O LIG 1 -1.026 2.733 -1.263 0.00 0.00 -0.281 OA ATOM 38 C LIG 1 -1.065 3.522 1.078 0.00 0.00 +0.240 C ATOM 39 O LIG 1 -1.361 2.158 1.443 0.00 0.00 -0.339 OA ATOM 40 C LIG 1 -2.410 1.922 2.394 0.00 0.00 +0.125 C ATOM 41 C LIG 1 -2.701 3.152 3.251 0.00 0.00 +0.032 C ATOM 42 C LIG 1 -3.060 4.372 2.413 0.00 0.00 +0.011 C ATOM 43 C LIG 1 -2.355 4.380 1.044 0.00 0.00 +0.054 C ATOM 44 C LIG 1 -2.157 5.830 0.591 0.00 0.00 +0.013 C ATOM 45 C LIG 1 2.854 1.909 -2.862 0.00 0.00 +0.034 C ATOM 46 C LIG 1 -3.627 1.357 1.629 0.00 0.00 +0.067 C ENDROOT BRANCH 1 48 ATOM 47 C LIG 1 -4.381 -0.002 4.660 0.00 0.00 +0.194 C ATOM 48 O LIG 1 -4.419 -0.227 3.258 0.00 0.00 -0.375 OA ENDBRANCH 1 48 BRANCH 16 49 ATOM 49 O LIG 1 -2.236 -4.598 -3.613 0.00 0.00 -0.369 OA ATOM 50 C LIG 1 -3.212 -3.866 -4.341 0.00 0.00 +0.195 C ENDBRANCH 16 49 BRANCH 17 51 ATOM 51 O LIG 1 -0.896 -4.438 -0.177 0.00 0.00 -0.384 OA ATOM 52 H LIG 1 0.035 -4.350 0.106 0.00 0.00 +0.210 HD ENDBRANCH 17 51 BRANCH 23 53 ATOM 53 O LIG 1 1.379 -3.570 0.965 0.00 0.00 -0.379 OA ATOM 54 C LIG 1 2.137 -4.447 1.790 0.00 0.00 +0.194 C ENDBRANCH 23 53 BRANCH 25 55 ATOM 55 C LIG 1 4.900 -1.130 -0.096 0.00 0.00 +0.027 C ATOM 56 C LIG 1 5.616 -1.917 1.006 0.00 0.00 +0.011 C BRANCH 55 57 ATOM 57 C LIG 1 5.855 -0.155 -0.838 0.00 0.00 +0.010 C BRANCH 57 58 ATOM 58 C LIG 1 6.131 1.244 -0.238 0.00 0.00 -0.008 C ATOM 59 C LIG 1 6.838 1.203 1.123 0.00 0.00 +0.037 C ATOM 60 C LIG 1 7.212 2.599 1.639 0.00 0.00 +0.147 C ATOM 61 C LIG 1 8.036 3.368 0.596 0.00 0.00 +0.143 C ATOM 62 C LIG 1 7.303 3.451 -0.734 0.00 0.00 +0.034 C ATOM 63 C LIG 1 6.957 2.061 -1.254 0.00 0.00 +0.006 C BRANCH 60 64 ATOM 64 O LIG 1 8.019 2.508 2.825 0.00 0.00 -0.377 OA ATOM 65 C LIG 1 7.266 2.245 4.003 0.00 0.00 +0.194 C ENDBRANCH 60 64 BRANCH 61 66 ATOM 66 O LIG 1 8.289 4.696 1.067 0.00 0.00 -0.389 OA ATOM 67 H LIG 1 8.643 4.577 1.971 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 -0.151 4.032 2.030 0.00 0.00 -0.358 OA ATOM 69 H LIG 1 0.133 4.920 1.730 0.00 0.00 +0.213 HD ENDBRANCH 38 68 TORSDOF 10