REMARK Name = BDB042270 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.719 1.204 0.257 0.00 0.00 +0.030 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.151 0.169 -0.467 0.00 0.00 +0.030 C BRANCH 2 3 ATOM 3 C LIG 1 1.518 -0.003 0.193 0.00 0.00 +0.160 C BRANCH 3 4 ATOM 4 O LIG 1 2.318 1.172 0.102 0.00 0.00 -0.377 OA BRANCH 4 5 ATOM 5 C LIG 1 3.019 1.269 -1.148 0.00 0.00 +0.192 C BRANCH 5 6 ATOM 6 C LIG 1 4.018 2.441 -1.098 0.00 0.00 +0.158 C ATOM 7 O LIG 1 5.113 2.085 -0.218 0.00 0.00 -0.372 OA ATOM 8 C LIG 1 6.219 2.977 -0.391 0.00 0.00 +0.175 C ATOM 9 C LIG 1 6.812 2.893 -1.813 0.00 0.00 +0.112 C ATOM 10 N LIG 1 5.897 2.380 -2.854 0.00 0.00 -0.296 NA ATOM 11 C LIG 1 4.530 2.828 -2.514 0.00 0.00 +0.118 C BRANCH 10 12 ATOM 12 C LIG 1 5.971 0.908 -2.976 0.00 0.00 +0.104 C BRANCH 12 13 ATOM 13 C LIG 1 7.108 0.336 -3.897 0.00 0.00 +0.085 C ATOM 14 N LIG 1 8.512 0.410 -3.382 0.00 0.00 -0.287 NA ATOM 15 C LIG 1 9.427 -0.156 -4.412 0.00 0.00 +0.103 C ATOM 16 C LIG 1 9.275 0.504 -5.805 0.00 0.00 +0.065 C ATOM 17 C LIG 1 10.200 -0.161 -6.822 0.00 0.00 +0.025 C ATOM 18 N LIG 1 7.894 0.418 -6.308 0.00 0.00 -0.311 NA ATOM 19 H LIG 1 7.819 0.968 -7.162 0.00 0.00 +0.122 HD ATOM 20 C LIG 1 6.988 1.003 -5.304 0.00 0.00 +0.101 C BRANCH 14 21 ATOM 21 C LIG 1 8.688 -0.312 -2.096 0.00 0.00 +0.181 C BRANCH 21 22 ATOM 22 C LIG 1 10.093 -0.115 -1.467 0.00 0.00 +0.234 C ATOM 23 N LIG 1 10.399 -0.994 -0.429 0.00 0.00 -0.268 N ATOM 24 C LIG 1 11.625 -1.158 0.177 0.00 0.00 +0.057 A ATOM 25 C LIG 1 11.552 -2.016 1.201 0.00 0.00 +0.048 A ATOM 26 N LIG 1 12.660 -2.368 1.919 0.00 0.00 -0.324 N ATOM 27 H LIG 1 12.606 -3.029 2.680 0.00 0.00 +0.169 HD ATOM 28 C LIG 1 13.921 -1.884 1.630 0.00 0.00 +0.253 A ATOM 29 C LIG 1 14.015 -0.910 0.488 0.00 0.00 +0.023 A ATOM 30 O LIG 1 14.904 -2.254 2.261 0.00 0.00 -0.268 OA ATOM 31 C LIG 1 10.164 -2.533 1.440 0.00 0.00 +0.023 C ATOM 32 C LIG 1 9.599 -1.990 2.755 0.00 0.00 +0.019 C ATOM 33 C LIG 1 10.092 -4.064 1.407 0.00 0.00 +0.019 C ATOM 34 C LIG 1 12.892 -0.587 -0.193 0.00 0.00 +0.034 A ATOM 35 C LIG 1 9.432 -1.906 0.219 0.00 0.00 +0.126 C ATOM 36 O LIG 1 10.869 0.760 -1.856 0.00 0.00 -0.274 OA BRANCH 29 37 ATOM 37 C LIG 1 15.378 -0.417 0.113 0.00 0.00 +0.075 C BRANCH 37 38 ATOM 38 C LIG 1 15.802 0.821 0.867 0.00 0.00 -0.043 A ATOM 39 C LIG 1 16.439 0.713 2.113 0.00 0.00 +0.007 A ATOM 40 C LIG 1 16.846 1.860 2.800 0.00 0.00 +0.038 A ATOM 41 C LIG 1 16.608 3.113 2.246 0.00 0.00 +0.123 A ATOM 42 F LIG 1 17.009 4.211 2.901 0.00 0.00 -0.205 F ATOM 43 C LIG 1 15.963 3.242 1.020 0.00 0.00 +0.038 A ATOM 44 C LIG 1 15.557 2.096 0.330 0.00 0.00 +0.007 A ENDBRANCH 37 38 ENDBRANCH 29 37 ENDBRANCH 21 22 ENDBRANCH 14 21 ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 45 ATOM 45 C LIG 1 -2.070 1.374 -0.438 0.00 0.00 +0.160 C BRANCH 45 46 ATOM 46 O LIG 1 -2.904 2.349 0.186 0.00 0.00 -0.377 OA BRANCH 46 47 ATOM 47 C LIG 1 -3.447 2.003 1.467 0.00 0.00 +0.192 C BRANCH 47 50 ATOM 48 N LIG 1 -6.390 -0.138 2.784 0.00 0.00 -0.296 NA ATOM 49 C LIG 1 -5.380 0.953 2.710 0.00 0.00 +0.118 C ATOM 50 C LIG 1 -4.530 0.906 1.415 0.00 0.00 +0.158 C ATOM 51 O LIG 1 -3.882 -0.379 1.313 0.00 0.00 -0.372 OA ATOM 52 C LIG 1 -4.856 -1.428 1.291 0.00 0.00 +0.175 C ATOM 53 C LIG 1 -5.695 -1.431 2.576 0.00 0.00 +0.112 C BRANCH 48 54 ATOM 54 C LIG 1 -7.052 -0.094 4.114 0.00 0.00 +0.104 C BRANCH 54 60 ATOM 55 C LIG 1 -9.414 -4.061 5.847 0.00 0.00 +0.025 C ATOM 56 C LIG 1 -10.191 -2.852 5.320 0.00 0.00 +0.065 C ATOM 57 N LIG 1 -9.928 -1.690 6.185 0.00 0.00 -0.311 NA ATOM 58 H LIG 1 -10.691 -1.024 6.048 0.00 0.00 +0.122 HD ATOM 59 C LIG 1 -8.659 -1.016 5.873 0.00 0.00 +0.101 C ATOM 60 C LIG 1 -8.107 -1.209 4.426 0.00 0.00 +0.085 C ATOM 61 N LIG 1 -9.173 -1.412 3.408 0.00 0.00 -0.287 NA ATOM 62 C LIG 1 -9.943 -2.621 3.794 0.00 0.00 +0.103 C BRANCH 61 63 ATOM 63 C LIG 1 -10.038 -0.222 3.242 0.00 0.00 +0.181 C BRANCH 63 64 ATOM 64 C LIG 1 -11.045 -0.400 2.091 0.00 0.00 +0.234 C ATOM 65 N LIG 1 -10.552 -0.288 0.799 0.00 0.00 -0.268 N ATOM 66 C LIG 1 -11.271 -0.402 -0.367 0.00 0.00 +0.057 A ATOM 67 C LIG 1 -10.502 -0.205 -1.443 0.00 0.00 +0.048 A ATOM 68 N LIG 1 -11.009 -0.259 -2.712 0.00 0.00 -0.324 N ATOM 69 H LIG 1 -10.421 -0.100 -3.518 0.00 0.00 +0.169 HD ATOM 70 C LIG 1 -12.338 -0.520 -2.971 0.00 0.00 +0.253 A ATOM 71 C LIG 1 -13.217 -0.745 -1.771 0.00 0.00 +0.023 A ATOM 72 O LIG 1 -12.771 -0.586 -4.118 0.00 0.00 -0.268 OA ATOM 73 C LIG 1 -9.071 0.086 -1.093 0.00 0.00 +0.023 C ATOM 74 C LIG 1 -8.669 1.511 -1.497 0.00 0.00 +0.019 C ATOM 75 C LIG 1 -8.110 -0.934 -1.708 0.00 0.00 +0.019 C ATOM 76 C LIG 1 -12.669 -0.689 -0.537 0.00 0.00 +0.034 A ATOM 77 C LIG 1 -9.127 -0.056 0.454 0.00 0.00 +0.126 C ATOM 78 O LIG 1 -12.226 -0.632 2.361 0.00 0.00 -0.274 OA BRANCH 71 79 ATOM 79 C LIG 1 -14.665 -1.063 -2.019 0.00 0.00 +0.075 C BRANCH 79 80 ATOM 80 C LIG 1 -15.549 0.165 -2.057 0.00 0.00 -0.043 A ATOM 81 C LIG 1 -15.721 0.883 -3.249 0.00 0.00 +0.007 A ATOM 82 C LIG 1 -16.519 2.027 -3.274 0.00 0.00 +0.038 A ATOM 83 C LIG 1 -17.149 2.452 -2.114 0.00 0.00 +0.123 A ATOM 84 F LIG 1 -17.930 3.540 -2.149 0.00 0.00 -0.205 F ATOM 85 C LIG 1 -16.994 1.758 -0.921 0.00 0.00 +0.038 A ATOM 86 C LIG 1 -16.194 0.615 -0.888 0.00 0.00 +0.007 A ENDBRANCH 79 80 ENDBRANCH 71 79 ENDBRANCH 63 64 ENDBRANCH 61 63 ENDBRANCH 54 60 ENDBRANCH 48 54 ENDBRANCH 47 50 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 21