REMARK Name = BDB062818 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.015 -0.852 -1.617 0.00 0.00 +0.186 C ATOM 2 O LIG 1 -0.526 -2.166 -1.958 0.00 0.00 -0.459 OA ATOM 3 C LIG 1 -0.089 -3.334 -1.419 0.00 0.00 +0.328 C ATOM 4 O LIG 1 0.509 -4.160 -2.111 0.00 0.00 -0.249 OA ATOM 5 C LIG 1 -0.393 -3.534 0.076 0.00 0.00 +0.185 C ATOM 6 N LIG 1 -1.756 -3.330 0.613 0.00 0.00 -0.282 N ATOM 7 C LIG 1 -1.789 -3.277 2.074 0.00 0.00 +0.109 C ATOM 8 C LIG 1 -1.203 -4.544 2.701 0.00 0.00 +0.019 C ATOM 9 C LIG 1 0.183 -4.866 2.139 0.00 0.00 +0.004 C ATOM 10 C LIG 1 -2.833 -4.039 0.042 0.00 0.00 +0.288 C ATOM 11 O LIG 1 -3.591 -4.790 0.647 0.00 0.00 -0.267 OA ATOM 12 C LIG 1 -3.110 -3.777 -1.426 0.00 0.00 +0.276 C ATOM 13 O LIG 1 -2.596 -4.497 -2.274 0.00 0.00 -0.281 OA ATOM 14 C LIG 1 -3.979 -2.541 -1.730 0.00 0.00 +0.240 C ATOM 15 O LIG 1 -4.471 -2.077 -0.480 0.00 0.00 -0.339 OA ATOM 16 C LIG 1 -5.178 -0.837 -0.523 0.00 0.00 +0.125 C ATOM 17 C LIG 1 -6.033 -0.681 -1.794 0.00 0.00 +0.032 C ATOM 18 C LIG 1 -6.384 -2.015 -2.440 0.00 0.00 +0.011 C ATOM 19 C LIG 1 -5.961 -0.679 0.798 0.00 0.00 +0.067 C ATOM 20 C LIG 1 -7.168 -1.625 0.965 0.00 0.00 +0.147 C ATOM 21 C LIG 1 -8.023 -1.249 2.173 0.00 0.00 -0.044 C ATOM 22 C LIG 1 -7.490 -1.658 3.523 0.00 0.00 +0.042 C ATOM 23 C LIG 1 -9.195 -0.583 2.076 0.00 0.00 +0.001 C ATOM 24 C LIG 1 -9.731 -0.048 0.844 0.00 0.00 +0.000 C ATOM 25 C LIG 1 -9.369 1.121 0.289 0.00 0.00 -0.000 C ATOM 26 C LIG 1 -8.547 2.124 0.931 0.00 0.00 -0.004 C ATOM 27 C LIG 1 -7.759 3.025 0.320 0.00 0.00 -0.024 C ATOM 28 C LIG 1 -7.413 3.123 -1.146 0.00 0.00 +0.009 C ATOM 29 C LIG 1 -8.199 4.263 -1.800 0.00 0.00 +0.012 C ATOM 30 C LIG 1 -5.880 3.155 -1.446 0.00 0.00 +0.018 C ATOM 31 C LIG 1 -4.929 4.169 -0.740 0.00 0.00 +0.055 C ATOM 32 C LIG 1 -5.478 5.588 -0.800 0.00 0.00 +0.015 C ATOM 33 C LIG 1 -4.508 3.694 0.667 0.00 0.00 +0.167 C ATOM 34 O LIG 1 -4.840 2.582 1.103 0.00 0.00 -0.294 OA ATOM 35 C LIG 1 -3.562 4.547 1.535 0.00 0.00 +0.216 C ATOM 36 C LIG 1 -2.084 4.064 1.373 0.00 0.00 +0.176 C ATOM 37 C LIG 1 -1.281 4.479 0.150 0.00 0.00 -0.045 C ATOM 38 C LIG 1 -1.430 5.903 -0.322 0.00 0.00 +0.041 C ATOM 39 C LIG 1 -0.418 3.669 -0.508 0.00 0.00 -0.015 C ATOM 40 C LIG 1 0.050 2.257 -0.196 0.00 0.00 +0.075 C ATOM 41 C LIG 1 0.612 2.115 1.216 0.00 0.00 +0.020 C ATOM 42 C LIG 1 -1.013 1.197 -0.522 0.00 0.00 +0.143 C ATOM 43 O LIG 1 -2.127 1.507 -0.951 0.00 0.00 -0.297 OA ATOM 44 C LIG 1 -5.156 -2.923 -2.654 0.00 0.00 +0.054 C ATOM 45 C LIG 1 -4.771 -2.941 -4.138 0.00 0.00 +0.013 C ATOM 46 C LIG 1 0.188 -4.861 0.605 0.00 0.00 +0.034 C ATOM 47 C LIG 1 -0.639 -0.274 -0.356 0.00 0.00 +0.119 C ENDROOT BRANCH 14 48 ATOM 48 O LIG 1 -3.170 -1.544 -2.342 0.00 0.00 -0.358 OA ATOM 49 H LIG 1 -2.470 -2.007 -2.855 0.00 0.00 +0.213 HD ENDBRANCH 14 48 BRANCH 36 50 ATOM 50 O LIG 1 -1.298 4.478 2.506 0.00 0.00 -0.384 OA ATOM 51 H LIG 1 -1.652 4.008 3.284 0.00 0.00 +0.210 HD ENDBRANCH 36 50 BRANCH 35 52 ATOM 52 O LIG 1 -3.754 5.951 1.438 0.00 0.00 -0.369 OA ATOM 53 C LIG 1 -3.525 6.664 2.646 0.00 0.00 +0.195 C ENDBRANCH 35 52 BRANCH 1 54 ATOM 54 C LIG 1 1.575 -0.750 -1.729 0.00 0.00 +0.027 C ATOM 55 C LIG 1 2.026 -1.172 -3.138 0.00 0.00 +0.011 C BRANCH 54 56 ATOM 56 C LIG 1 2.358 -1.502 -0.631 0.00 0.00 +0.010 C BRANCH 56 61 ATOM 57 C LIG 1 6.029 -0.091 -0.627 0.00 0.00 +0.147 C ATOM 58 C LIG 1 6.620 -1.042 0.433 0.00 0.00 +0.147 C ATOM 59 C LIG 1 5.991 -2.430 0.345 0.00 0.00 +0.034 C ATOM 60 C LIG 1 4.473 -2.381 0.387 0.00 0.00 +0.006 C ATOM 61 C LIG 1 3.901 -1.469 -0.708 0.00 0.00 -0.008 C ATOM 62 C LIG 1 4.493 -0.067 -0.579 0.00 0.00 +0.037 C BRANCH 57 64 ATOM 63 C LIG 1 6.763 1.977 -1.531 0.00 0.00 +0.194 C ATOM 64 O LIG 1 6.497 1.243 -0.344 0.00 0.00 -0.377 OA ENDBRANCH 57 64 BRANCH 58 65 ATOM 65 O LIG 1 8.025 -1.200 0.171 0.00 0.00 -0.374 OA BRANCH 65 66 ATOM 66 C LIG 1 8.826 -1.333 1.348 0.00 0.00 +0.161 C BRANCH 66 67 ATOM 67 C LIG 1 9.317 0.041 1.813 0.00 0.00 +0.043 C BRANCH 67 68 ATOM 68 C LIG 1 10.215 0.737 0.780 0.00 0.00 +0.087 C BRANCH 68 69 ATOM 69 N LIG 1 11.474 0.017 0.571 0.00 0.00 -0.297 NA ATOM 70 C LIG 1 12.501 0.255 1.604 0.00 0.00 +0.115 C ATOM 71 C LIG 1 13.696 1.142 1.176 0.00 0.00 +0.130 C ATOM 72 C LIG 1 13.347 2.627 1.120 0.00 0.00 +0.039 C ATOM 73 O LIG 1 14.286 0.780 -0.084 0.00 0.00 -0.371 OA ATOM 74 C LIG 1 13.496 -0.131 -0.861 0.00 0.00 +0.130 C ATOM 75 C LIG 1 14.012 -0.059 -2.292 0.00 0.00 +0.039 C ATOM 76 C LIG 1 12.000 0.217 -0.789 0.00 0.00 +0.115 C ENDBRANCH 68 69 ENDBRANCH 67 68 ENDBRANCH 66 67 ENDBRANCH 65 66 ENDBRANCH 58 65 ENDBRANCH 56 61 ENDBRANCH 54 56 ENDBRANCH 1 54 BRANCH 20 77 ATOM 77 O LIG 1 -6.691 -2.975 1.085 0.00 0.00 -0.370 OA BRANCH 77 78 ATOM 78 C LIG 1 -7.701 -3.965 0.828 0.00 0.00 +0.188 C BRANCH 78 79 ATOM 79 C LIG 1 -7.014 -5.324 0.730 0.00 0.00 +0.184 C BRANCH 79 80 ATOM 80 O LIG 1 -6.364 -5.639 1.959 0.00 0.00 -0.393 OA ATOM 81 H LIG 1 -5.716 -4.913 2.079 0.00 0.00 +0.209 HD ENDBRANCH 79 80 ENDBRANCH 78 79 ENDBRANCH 77 78 ENDBRANCH 20 77 TORSDOF 16