REMARK Name = BDB002084 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.770 1.338 0.593 0.00 0.00 +0.131 C ATOM 2 C LIG 1 -0.701 1.948 -0.826 0.00 0.00 +0.044 C ATOM 3 C LIG 1 -0.515 3.471 -0.841 0.00 0.00 +0.013 C ATOM 4 C LIG 1 0.449 1.302 -1.627 0.00 0.00 +0.125 C ATOM 5 C LIG 1 0.905 -0.011 -0.998 0.00 0.00 +0.097 C ATOM 6 C LIG 1 1.389 0.259 0.443 0.00 0.00 +0.181 C ATOM 7 C LIG 1 1.620 -0.986 1.349 0.00 0.00 +0.048 C ATOM 8 C LIG 1 1.687 -0.583 2.846 0.00 0.00 +0.019 C ATOM 9 C LIG 1 0.546 -2.078 1.230 0.00 0.00 +0.019 C ATOM 10 C LIG 1 3.008 -1.443 0.878 0.00 0.00 +0.172 C ATOM 11 C LIG 1 3.720 -0.098 0.642 0.00 0.00 +0.180 C ATOM 12 O LIG 1 2.695 0.866 0.305 0.00 0.00 -0.340 OA ATOM 13 O LIG 1 0.553 1.208 1.122 0.00 0.00 -0.344 OA ENDROOT BRANCH 4 14 ATOM 14 O LIG 1 0.023 1.077 -2.974 0.00 0.00 -0.391 OA ATOM 15 H LIG 1 -0.694 0.421 -2.962 0.00 0.00 +0.210 HD ENDBRANCH 4 14 BRANCH 1 16 ATOM 16 C LIG 1 -1.611 2.125 1.620 0.00 0.00 +0.059 C BRANCH 16 18 ATOM 17 C LIG 1 -3.857 1.517 0.569 0.00 0.00 +0.027 C ATOM 18 C LIG 1 -3.096 2.262 1.389 0.00 0.00 -0.022 C BRANCH 17 22 ATOM 19 C LIG 1 -7.136 1.234 -0.517 0.00 0.00 +0.199 A ATOM 20 O LIG 1 -7.375 2.279 0.336 0.00 0.00 -0.447 OA ATOM 21 C LIG 1 -6.152 2.543 0.882 0.00 0.00 +0.225 A ATOM 22 C LIG 1 -5.253 1.656 0.345 0.00 0.00 +0.102 A ATOM 23 N LIG 1 -5.884 0.820 -0.537 0.00 0.00 -0.214 NA BRANCH 19 24 ATOM 24 C LIG 1 -8.306 0.719 -1.296 0.00 0.00 +0.074 C ATOM 25 C LIG 1 -8.043 0.900 -2.793 0.00 0.00 +0.017 C BRANCH 24 26 ATOM 26 C LIG 1 -8.573 -0.750 -0.905 0.00 0.00 +0.034 C BRANCH 26 27 ATOM 27 C LIG 1 -9.770 -1.396 -1.618 0.00 0.00 +0.071 C ATOM 28 C LIG 1 -9.892 -2.872 -1.225 0.00 0.00 +0.028 C BRANCH 27 30 ATOM 29 C LIG 1 -12.075 -0.733 -2.183 0.00 0.00 +0.244 C ATOM 30 N LIG 1 -11.011 -0.698 -1.299 0.00 0.00 -0.311 N ATOM 31 H LIG 1 -11.233 -0.612 -0.316 0.00 0.00 +0.149 HD ATOM 32 O LIG 1 -11.974 -1.167 -3.332 0.00 0.00 -0.273 OA BRANCH 29 33 ATOM 33 C LIG 1 -13.405 -0.135 -1.675 0.00 0.00 +0.230 C BRANCH 33 34 ATOM 34 O LIG 1 -14.380 -0.187 -2.721 0.00 0.00 -0.380 OA ATOM 35 H LIG 1 -14.136 -0.967 -3.262 0.00 0.00 +0.211 HD ENDBRANCH 33 34 BRANCH 33 36 ATOM 36 C LIG 1 -13.935 -0.829 -0.407 0.00 0.00 +0.171 C BRANCH 36 37 ATOM 37 O LIG 1 -13.814 -2.259 -0.544 0.00 0.00 -0.387 OA ATOM 38 H LIG 1 -14.468 -2.617 0.096 0.00 0.00 +0.210 HD ENDBRANCH 36 37 BRANCH 36 39 ATOM 39 C LIG 1 -15.427 -0.513 -0.067 0.00 0.00 +0.113 C BRANCH 39 40 ATOM 40 N LIG 1 -15.799 -1.400 1.092 0.00 0.00 -0.301 NA ATOM 41 C LIG 1 -15.479 -0.826 2.399 0.00 0.00 +0.105 C ATOM 42 C LIG 1 -17.220 -1.764 1.049 0.00 0.00 +0.105 C ENDBRANCH 39 40 BRANCH 39 43 ATOM 43 C LIG 1 -15.673 1.010 0.084 0.00 0.00 +0.181 C BRANCH 43 45 ATOM 44 C LIG 1 -17.316 2.672 0.418 0.00 0.00 +0.194 C ATOM 45 O LIG 1 -17.051 1.278 0.351 0.00 0.00 -0.381 OA ENDBRANCH 43 45 ENDBRANCH 39 43 ENDBRANCH 36 39 ENDBRANCH 33 36 ENDBRANCH 29 33 ENDBRANCH 27 30 ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 19 24 ENDBRANCH 17 22 ENDBRANCH 16 18 ENDBRANCH 1 16 BRANCH 10 46 ATOM 46 O LIG 1 2.861 -2.223 -0.294 0.00 0.00 -0.280 OA BRANCH 46 47 ATOM 47 P LIG 1 3.844 -3.461 -0.501 0.00 0.00 +0.473 P ATOM 48 O LIG 1 5.273 -3.301 -0.122 0.00 0.00 -0.228 OA BRANCH 47 49 ATOM 49 O LIG 1 3.609 -3.848 -2.031 0.00 0.00 -0.303 OA ATOM 50 H LIG 1 4.040 -3.185 -2.604 0.00 0.00 +0.222 HD ENDBRANCH 47 49 BRANCH 47 51 ATOM 51 O LIG 1 3.068 -4.661 0.209 0.00 0.00 -0.303 OA ATOM 52 H LIG 1 2.315 -4.938 -0.343 0.00 0.00 +0.222 HD ENDBRANCH 47 51 ENDBRANCH 46 47 ENDBRANCH 10 46 BRANCH 11 53 ATOM 53 C LIG 1 4.892 -0.027 -0.374 0.00 0.00 +0.152 C BRANCH 53 54 ATOM 54 O LIG 1 4.474 -0.561 -1.651 0.00 0.00 -0.377 OA ATOM 55 C LIG 1 5.551 -0.748 -2.565 0.00 0.00 +0.194 C ENDBRANCH 53 54 BRANCH 53 56 ATOM 56 C LIG 1 5.397 1.425 -0.553 0.00 0.00 +0.066 C BRANCH 56 57 ATOM 57 C LIG 1 5.863 2.147 0.720 0.00 0.00 +0.122 C BRANCH 57 58 ATOM 58 C LIG 1 6.948 1.435 1.581 0.00 0.00 +0.044 C ATOM 59 C LIG 1 7.141 2.245 2.875 0.00 0.00 +0.013 C BRANCH 58 60 ATOM 60 C LIG 1 8.296 1.223 0.835 0.00 0.00 +0.126 C BRANCH 60 61 ATOM 61 C LIG 1 9.449 0.627 1.700 0.00 0.00 +0.038 C ATOM 62 C LIG 1 9.089 -0.722 2.335 0.00 0.00 +0.014 C BRANCH 61 63 ATOM 63 C LIG 1 10.769 0.651 0.935 0.00 0.00 -0.018 C ATOM 64 C LIG 1 11.422 -0.310 0.251 0.00 0.00 -0.051 C ATOM 65 C LIG 1 10.941 -1.713 0.001 0.00 0.00 +0.044 C BRANCH 64 66 ATOM 66 C LIG 1 12.724 -0.002 -0.352 0.00 0.00 -0.048 C ATOM 67 C LIG 1 13.847 -0.439 0.254 0.00 0.00 +0.003 C ATOM 68 C LIG 1 12.648 0.772 -1.642 0.00 0.00 +0.044 C BRANCH 67 69 ATOM 69 C LIG 1 15.211 -0.229 -0.188 0.00 0.00 +0.001 C ATOM 70 C LIG 1 16.265 -0.783 0.434 0.00 0.00 +0.004 C BRANCH 70 71 ATOM 71 C LIG 1 17.673 -0.627 0.064 0.00 0.00 -0.040 C ATOM 72 C LIG 1 18.610 -1.285 0.778 0.00 0.00 +0.092 C ATOM 73 C LIG 1 18.004 0.273 -1.104 0.00 0.00 +0.044 C BRANCH 72 74 ATOM 74 C LIG 1 20.008 -1.220 0.528 0.00 0.00 +0.092 C ATOM 75 N LIG 1 21.150 -1.172 0.328 0.00 0.00 -0.191 NA ENDBRANCH 72 74 ENDBRANCH 70 71 ENDBRANCH 67 69 ENDBRANCH 64 66 ENDBRANCH 61 63 ENDBRANCH 60 61 BRANCH 60 76 ATOM 76 O LIG 1 8.064 0.342 -0.272 0.00 0.00 -0.391 OA ATOM 77 H LIG 1 8.897 0.304 -0.777 0.00 0.00 +0.210 HD ENDBRANCH 60 76 ENDBRANCH 58 60 ENDBRANCH 57 58 BRANCH 57 78 ATOM 78 O LIG 1 6.345 3.447 0.352 0.00 0.00 -0.391 OA ATOM 79 H LIG 1 5.625 3.891 -0.129 0.00 0.00 +0.210 HD ENDBRANCH 57 78 ENDBRANCH 56 57 ENDBRANCH 53 56 ENDBRANCH 11 53 TORSDOF 34