REMARK Name = BDB062814 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.770 0.202 -0.313 0.00 0.00 +0.186 C ATOM 2 O LIG 1 0.464 1.280 -1.242 0.00 0.00 -0.459 OA ATOM 3 C LIG 1 -0.316 2.298 -0.792 0.00 0.00 +0.328 C ATOM 4 O LIG 1 -0.806 2.351 0.331 0.00 0.00 -0.249 OA ATOM 5 C LIG 1 -0.590 3.366 -1.873 0.00 0.00 +0.185 C ATOM 6 N LIG 1 -0.647 4.712 -1.249 0.00 0.00 -0.282 N ATOM 7 C LIG 1 0.548 5.549 -1.289 0.00 0.00 +0.109 C ATOM 8 C LIG 1 1.820 4.749 -1.532 0.00 0.00 +0.019 C ATOM 9 C LIG 1 1.732 3.969 -2.837 0.00 0.00 +0.004 C ATOM 10 C LIG 1 -1.789 5.267 -0.655 0.00 0.00 +0.288 C ATOM 11 O LIG 1 -1.842 6.414 -0.226 0.00 0.00 -0.267 OA ATOM 12 C LIG 1 -3.044 4.421 -0.560 0.00 0.00 +0.276 C ATOM 13 O LIG 1 -3.563 4.039 -1.608 0.00 0.00 -0.281 OA ATOM 14 C LIG 1 -3.558 4.121 0.874 0.00 0.00 +0.240 C ATOM 15 O LIG 1 -4.332 2.927 0.856 0.00 0.00 -0.339 OA ATOM 16 C LIG 1 -5.753 3.027 0.691 0.00 0.00 +0.125 C ATOM 17 C LIG 1 -6.220 4.327 0.037 0.00 0.00 +0.032 C ATOM 18 C LIG 1 -5.647 5.571 0.707 0.00 0.00 +0.011 C ATOM 19 C LIG 1 -6.164 1.788 -0.120 0.00 0.00 +0.067 C ATOM 20 C LIG 1 -7.674 1.621 -0.351 0.00 0.00 +0.147 C ATOM 21 C LIG 1 -7.967 0.299 -1.060 0.00 0.00 -0.044 C ATOM 22 C LIG 1 -7.670 0.348 -2.546 0.00 0.00 +0.042 C ATOM 23 C LIG 1 -8.465 -0.849 -0.553 0.00 0.00 +0.001 C ATOM 24 C LIG 1 -8.858 -1.179 0.797 0.00 0.00 +0.000 C ATOM 25 C LIG 1 -8.098 -1.296 1.896 0.00 0.00 -0.000 C ATOM 26 C LIG 1 -6.681 -1.077 2.043 0.00 0.00 -0.004 C ATOM 27 C LIG 1 -5.669 -1.727 1.449 0.00 0.00 -0.024 C ATOM 28 C LIG 1 -5.727 -2.872 0.460 0.00 0.00 +0.009 C ATOM 29 C LIG 1 -5.102 -2.402 -0.853 0.00 0.00 +0.012 C ATOM 30 C LIG 1 -5.021 -4.093 1.093 0.00 0.00 +0.018 C ATOM 31 C LIG 1 -4.940 -5.402 0.286 0.00 0.00 +0.055 C ATOM 32 C LIG 1 -6.285 -5.824 -0.306 0.00 0.00 +0.015 C ATOM 33 C LIG 1 -3.849 -5.432 -0.796 0.00 0.00 +0.167 C ATOM 34 O LIG 1 -4.090 -5.105 -1.963 0.00 0.00 -0.294 OA ATOM 35 C LIG 1 -2.465 -6.000 -0.437 0.00 0.00 +0.216 C ATOM 36 C LIG 1 -1.720 -5.130 0.600 0.00 0.00 +0.176 C ATOM 37 C LIG 1 -0.231 -5.475 0.707 0.00 0.00 -0.045 C ATOM 38 C LIG 1 0.054 -6.625 1.650 0.00 0.00 +0.041 C ATOM 39 C LIG 1 0.814 -4.853 0.111 0.00 0.00 -0.015 C ATOM 40 C LIG 1 0.878 -3.699 -0.874 0.00 0.00 +0.075 C ATOM 41 C LIG 1 0.061 -3.929 -2.143 0.00 0.00 +0.020 C ATOM 42 C LIG 1 0.594 -2.336 -0.213 0.00 0.00 +0.143 C ATOM 43 O LIG 1 0.319 -2.235 0.986 0.00 0.00 -0.297 OA ATOM 44 C LIG 1 -4.338 5.319 1.465 0.00 0.00 +0.054 C ATOM 45 C LIG 1 -4.608 5.166 2.974 0.00 0.00 +0.013 C ATOM 46 C LIG 1 0.352 3.361 -3.088 0.00 0.00 +0.034 C ATOM 47 C LIG 1 0.658 -1.108 -1.109 0.00 0.00 +0.119 C ENDROOT BRANCH 14 48 ATOM 48 O LIG 1 -2.462 3.852 1.742 0.00 0.00 -0.358 OA ATOM 49 H LIG 1 -2.003 3.071 1.367 0.00 0.00 +0.213 HD ENDBRANCH 14 48 BRANCH 36 50 ATOM 50 O LIG 1 -1.860 -3.744 0.305 0.00 0.00 -0.384 OA ATOM 51 H LIG 1 -1.340 -3.267 0.988 0.00 0.00 +0.210 HD ENDBRANCH 36 50 BRANCH 35 52 ATOM 52 O LIG 1 -2.594 -7.344 0.053 0.00 0.00 -0.369 OA ATOM 53 C LIG 1 -2.864 -8.280 -0.985 0.00 0.00 +0.195 C ENDBRANCH 35 52 BRANCH 1 54 ATOM 54 C LIG 1 2.191 0.411 0.305 0.00 0.00 +0.027 C ATOM 55 C LIG 1 2.120 1.439 1.442 0.00 0.00 +0.011 C BRANCH 54 56 ATOM 56 C LIG 1 3.227 0.823 -0.768 0.00 0.00 +0.010 C BRANCH 56 61 ATOM 57 C LIG 1 6.816 0.169 0.702 0.00 0.00 +0.159 C ATOM 58 C LIG 1 7.618 0.744 -0.486 0.00 0.00 +0.207 C ATOM 59 C LIG 1 6.910 1.962 -1.086 0.00 0.00 +0.047 C ATOM 60 C LIG 1 5.477 1.656 -1.483 0.00 0.00 +0.007 C ATOM 61 C LIG 1 4.662 1.125 -0.293 0.00 0.00 -0.008 C ATOM 62 C LIG 1 5.354 -0.101 0.309 0.00 0.00 +0.039 C BRANCH 57 64 ATOM 63 C LIG 1 8.458 -1.009 1.999 0.00 0.00 +0.194 C ATOM 64 O LIG 1 7.334 -1.102 1.134 0.00 0.00 -0.376 OA ENDBRANCH 57 64 BRANCH 58 65 ATOM 65 O LIG 1 8.916 1.181 -0.026 0.00 0.00 -0.444 OA BRANCH 65 66 ATOM 66 C LIG 1 9.886 1.237 -0.972 0.00 0.00 +0.401 C ATOM 67 N LIG 1 11.034 1.694 -0.405 0.00 0.00 -0.281 N ATOM 68 H LIG 1 11.031 1.760 0.604 0.00 0.00 +0.152 HD ATOM 69 O LIG 1 9.758 0.927 -2.146 0.00 0.00 -0.226 OA BRANCH 67 70 ATOM 70 C LIG 1 12.296 1.738 -1.113 0.00 0.00 +0.112 C BRANCH 70 71 ATOM 71 C LIG 1 12.982 0.369 -1.198 0.00 0.00 +0.054 C BRANCH 71 72 ATOM 72 C LIG 1 13.354 -0.179 0.160 0.00 0.00 -0.046 A ATOM 73 C LIG 1 12.585 -1.188 0.755 0.00 0.00 +0.004 A ATOM 74 C LIG 1 12.919 -1.682 2.017 0.00 0.00 +0.000 A ATOM 75 C LIG 1 14.021 -1.168 2.698 0.00 0.00 +0.000 A ATOM 76 C LIG 1 14.793 -0.164 2.116 0.00 0.00 +0.000 A ATOM 77 C LIG 1 14.462 0.329 0.853 0.00 0.00 +0.004 A ENDBRANCH 71 72 ENDBRANCH 70 71 ENDBRANCH 67 70 ENDBRANCH 65 66 ENDBRANCH 58 65 ENDBRANCH 56 61 ENDBRANCH 54 56 ENDBRANCH 1 54 BRANCH 20 78 ATOM 78 O LIG 1 -8.349 1.757 0.900 0.00 0.00 -0.370 OA BRANCH 78 79 ATOM 79 C LIG 1 -9.701 2.186 0.759 0.00 0.00 +0.188 C BRANCH 79 80 ATOM 80 C LIG 1 -10.361 2.213 2.133 0.00 0.00 +0.184 C BRANCH 80 81 ATOM 81 O LIG 1 -11.691 2.711 2.054 0.00 0.00 -0.393 OA ATOM 82 H LIG 1 -11.636 3.650 1.806 0.00 0.00 +0.209 HD ENDBRANCH 80 81 ENDBRANCH 79 80 ENDBRANCH 78 79 ENDBRANCH 20 78 TORSDOF 16