REMARK Name = BDB002081 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.855 0.724 -1.226 0.00 0.00 +0.131 C ATOM 2 C LIG 1 -1.898 1.418 -2.139 0.00 0.00 +0.044 C ATOM 3 C LIG 1 -2.211 2.871 -1.763 0.00 0.00 +0.013 C ATOM 4 C LIG 1 -1.408 1.387 -3.599 0.00 0.00 +0.125 C ATOM 5 C LIG 1 -0.472 0.214 -3.836 0.00 0.00 +0.097 C ATOM 6 C LIG 1 0.776 0.325 -2.934 0.00 0.00 +0.181 C ATOM 7 C LIG 1 2.039 0.973 -3.586 0.00 0.00 +0.048 C ATOM 8 C LIG 1 2.091 2.505 -3.459 0.00 0.00 +0.019 C ATOM 9 C LIG 1 2.205 0.624 -5.086 0.00 0.00 +0.019 C ATOM 10 C LIG 1 3.163 0.258 -2.811 0.00 0.00 +0.157 C ATOM 11 C LIG 1 2.589 -1.157 -2.624 0.00 0.00 +0.179 C ATOM 12 O LIG 1 1.155 -1.016 -2.571 0.00 0.00 -0.340 OA ATOM 13 O LIG 1 0.458 1.031 -1.717 0.00 0.00 -0.344 OA ENDROOT BRANCH 10 14 ATOM 14 O LIG 1 3.451 0.862 -1.549 0.00 0.00 -0.388 OA ATOM 15 H LIG 1 3.721 1.783 -1.702 0.00 0.00 +0.210 HD ENDBRANCH 10 14 BRANCH 4 16 ATOM 16 O LIG 1 -2.517 1.311 -4.492 0.00 0.00 -0.391 OA ATOM 17 H LIG 1 -3.034 0.516 -4.276 0.00 0.00 +0.210 HD ENDBRANCH 4 16 BRANCH 11 18 ATOM 18 C LIG 1 3.157 -1.932 -1.409 0.00 0.00 +0.152 C BRANCH 18 19 ATOM 19 O LIG 1 2.437 -3.172 -1.215 0.00 0.00 -0.377 OA ATOM 20 C LIG 1 1.395 -3.048 -0.249 0.00 0.00 +0.194 C ENDBRANCH 18 19 BRANCH 18 21 ATOM 21 C LIG 1 4.615 -2.336 -1.706 0.00 0.00 +0.066 C BRANCH 21 22 ATOM 22 C LIG 1 5.409 -2.885 -0.503 0.00 0.00 +0.122 C BRANCH 22 23 ATOM 23 C LIG 1 5.894 -1.834 0.545 0.00 0.00 +0.044 C ATOM 24 C LIG 1 6.779 -2.562 1.573 0.00 0.00 +0.013 C BRANCH 23 25 ATOM 25 C LIG 1 6.602 -0.620 -0.124 0.00 0.00 +0.126 C BRANCH 25 26 ATOM 26 C LIG 1 7.268 0.483 0.762 0.00 0.00 +0.038 C ATOM 27 C LIG 1 6.360 0.949 1.902 0.00 0.00 +0.014 C BRANCH 26 28 ATOM 28 C LIG 1 8.651 0.115 1.269 0.00 0.00 -0.018 C ATOM 29 C LIG 1 9.854 0.533 0.813 0.00 0.00 -0.051 C ATOM 30 C LIG 1 10.032 1.520 -0.319 0.00 0.00 +0.044 C BRANCH 29 31 ATOM 31 C LIG 1 11.103 -0.065 1.343 0.00 0.00 -0.048 C ATOM 32 C LIG 1 12.229 0.670 1.477 0.00 0.00 +0.003 C ATOM 33 C LIG 1 11.048 -1.555 1.620 0.00 0.00 +0.044 C BRANCH 32 34 ATOM 34 C LIG 1 13.526 0.197 1.925 0.00 0.00 +0.001 C ATOM 35 C LIG 1 14.640 0.951 1.877 0.00 0.00 +0.004 C BRANCH 35 36 ATOM 36 C LIG 1 15.986 0.522 2.269 0.00 0.00 -0.040 C ATOM 37 C LIG 1 17.023 1.364 2.073 0.00 0.00 +0.092 C ATOM 38 C LIG 1 16.146 -0.861 2.859 0.00 0.00 +0.044 C BRANCH 37 39 ATOM 39 C LIG 1 18.375 1.064 2.395 0.00 0.00 +0.092 C ATOM 40 N LIG 1 19.477 0.823 2.666 0.00 0.00 -0.191 NA ENDBRANCH 37 39 ENDBRANCH 35 36 ENDBRANCH 32 34 ENDBRANCH 29 31 ENDBRANCH 26 28 ENDBRANCH 25 26 BRANCH 25 41 ATOM 41 O LIG 1 7.516 -1.107 -1.118 0.00 0.00 -0.391 OA ATOM 42 H LIG 1 8.279 -0.508 -1.162 0.00 0.00 +0.210 HD ENDBRANCH 25 41 ENDBRANCH 23 25 ENDBRANCH 22 23 BRANCH 22 43 ATOM 43 O LIG 1 4.656 -3.898 0.179 0.00 0.00 -0.391 OA ATOM 44 H LIG 1 3.880 -4.112 -0.376 0.00 0.00 +0.210 HD ENDBRANCH 22 43 ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 11 18 BRANCH 1 45 ATOM 45 C LIG 1 -0.923 1.081 0.271 0.00 0.00 +0.059 C BRANCH 45 47 ATOM 46 C LIG 1 -2.965 -0.347 0.771 0.00 0.00 +0.027 C ATOM 47 C LIG 1 -2.209 0.744 0.980 0.00 0.00 -0.022 C BRANCH 46 51 ATOM 48 C LIG 1 -5.953 -0.305 2.559 0.00 0.00 +0.199 A ATOM 49 O LIG 1 -6.123 -1.539 1.985 0.00 0.00 -0.447 OA ATOM 50 C LIG 1 -4.994 -1.720 1.245 0.00 0.00 +0.225 A ATOM 51 C LIG 1 -4.208 -0.608 1.406 0.00 0.00 +0.102 A ATOM 52 N LIG 1 -4.814 0.286 2.250 0.00 0.00 -0.214 NA BRANCH 48 53 ATOM 53 C LIG 1 -7.079 0.241 3.379 0.00 0.00 +0.073 C ATOM 54 C LIG 1 -7.971 -0.853 3.970 0.00 0.00 +0.017 C BRANCH 53 55 ATOM 55 C LIG 1 -7.866 1.320 2.605 0.00 0.00 +0.031 C BRANCH 55 56 ATOM 56 C LIG 1 -8.419 0.905 1.241 0.00 0.00 +0.105 C BRANCH 56 58 ATOM 57 C LIG 1 -9.887 -0.789 0.240 0.00 0.00 +0.244 C ATOM 58 N LIG 1 -9.508 -0.041 1.338 0.00 0.00 -0.313 N ATOM 59 H LIG 1 -10.293 0.220 1.939 0.00 0.00 +0.149 HD ATOM 60 O LIG 1 -9.250 -0.812 -0.810 0.00 0.00 -0.273 OA BRANCH 57 61 ATOM 61 C LIG 1 -11.155 -1.640 0.477 0.00 0.00 +0.230 C BRANCH 61 62 ATOM 62 O LIG 1 -11.413 -1.910 1.857 0.00 0.00 -0.380 OA ATOM 63 H LIG 1 -10.557 -2.182 2.234 0.00 0.00 +0.211 HD ENDBRANCH 61 62 BRANCH 61 64 ATOM 64 C LIG 1 -12.407 -1.065 -0.220 0.00 0.00 +0.171 C BRANCH 64 65 ATOM 65 O LIG 1 -12.233 -1.226 -1.644 0.00 0.00 -0.387 OA ATOM 66 H LIG 1 -12.473 -2.141 -1.865 0.00 0.00 +0.210 HD ENDBRANCH 64 65 BRANCH 64 67 ATOM 67 C LIG 1 -12.833 0.417 0.116 0.00 0.00 +0.113 C BRANCH 67 68 ATOM 68 N LIG 1 -14.017 0.740 -0.759 0.00 0.00 -0.301 NA ATOM 69 C LIG 1 -13.600 1.502 -1.941 0.00 0.00 +0.105 C ATOM 70 C LIG 1 -15.161 1.389 -0.135 0.00 0.00 +0.105 C ENDBRANCH 67 68 BRANCH 67 71 ATOM 71 C LIG 1 -13.076 0.613 1.642 0.00 0.00 +0.181 C BRANCH 71 73 ATOM 72 C LIG 1 -12.077 1.036 3.739 0.00 0.00 +0.194 C ATOM 73 O LIG 1 -11.842 0.834 2.345 0.00 0.00 -0.381 OA ENDBRANCH 71 73 ENDBRANCH 67 71 ENDBRANCH 64 67 ENDBRANCH 61 64 ENDBRANCH 57 61 ENDBRANCH 56 58 ENDBRANCH 55 56 ENDBRANCH 53 55 ENDBRANCH 48 53 ENDBRANCH 46 51 ENDBRANCH 45 47 ENDBRANCH 1 45 TORSDOF 31