REMARK Name = BDB042314 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.785 -1.490 3.476 0.00 0.00 +0.037 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.302 -1.361 3.340 0.00 0.00 +0.106 C BRANCH 2 3 ATOM 3 N LIG 1 -2.757 -0.231 2.540 0.00 0.00 -0.313 N ATOM 4 H LIG 1 -3.608 0.218 2.859 0.00 0.00 +0.149 HD ATOM 5 C LIG 1 -2.347 0.018 1.238 0.00 0.00 +0.243 C ATOM 6 O LIG 1 -1.404 -0.562 0.707 0.00 0.00 -0.273 OA BRANCH 5 7 ATOM 7 C LIG 1 -3.183 1.103 0.521 0.00 0.00 +0.217 C ATOM 8 O LIG 1 -2.501 1.615 -0.634 0.00 0.00 -0.365 OA ATOM 9 C LIG 1 -3.327 1.694 -1.800 0.00 0.00 +0.176 C ATOM 10 C LIG 1 -4.706 2.277 -1.465 0.00 0.00 +0.112 C ATOM 11 N LIG 1 -5.469 1.434 -0.519 0.00 0.00 -0.296 NA ATOM 12 C LIG 1 -4.572 0.509 0.201 0.00 0.00 +0.125 C BRANCH 11 13 ATOM 13 C LIG 1 -6.344 2.256 0.337 0.00 0.00 +0.104 C BRANCH 13 14 ATOM 14 C LIG 1 -7.174 1.533 1.452 0.00 0.00 +0.085 C ATOM 15 N LIG 1 -7.715 0.189 1.113 0.00 0.00 -0.287 NA ATOM 16 C LIG 1 -8.455 -0.335 2.286 0.00 0.00 +0.103 C ATOM 17 C LIG 1 -9.534 0.630 2.856 0.00 0.00 +0.065 C ATOM 18 C LIG 1 -10.154 0.051 4.126 0.00 0.00 +0.025 C ATOM 19 N LIG 1 -8.981 1.959 3.162 0.00 0.00 -0.311 NA ATOM 20 H LIG 1 -9.736 2.593 3.427 0.00 0.00 +0.122 HD ATOM 21 C LIG 1 -8.253 2.504 2.010 0.00 0.00 +0.101 C BRANCH 15 22 ATOM 22 C LIG 1 -8.545 0.180 -0.114 0.00 0.00 +0.181 C BRANCH 22 23 ATOM 23 C LIG 1 -8.860 -1.256 -0.576 0.00 0.00 +0.234 C ATOM 24 N LIG 1 -10.085 -1.503 -1.178 0.00 0.00 -0.268 N ATOM 25 C LIG 1 -11.055 -0.684 -1.700 0.00 0.00 +0.057 A ATOM 26 C LIG 1 -12.165 -1.376 -1.985 0.00 0.00 +0.048 A ATOM 27 N LIG 1 -13.299 -0.768 -2.442 0.00 0.00 -0.324 N ATOM 28 H LIG 1 -14.147 -1.297 -2.603 0.00 0.00 +0.169 HD ATOM 29 C LIG 1 -13.385 0.593 -2.636 0.00 0.00 +0.253 A ATOM 30 C LIG 1 -12.114 1.370 -2.427 0.00 0.00 +0.023 A ATOM 31 O LIG 1 -14.433 1.130 -2.976 0.00 0.00 -0.268 OA ATOM 32 C LIG 1 -12.036 -2.843 -1.694 0.00 0.00 +0.023 C ATOM 33 C LIG 1 -12.934 -3.261 -0.525 0.00 0.00 +0.019 C ATOM 34 C LIG 1 -12.314 -3.712 -2.923 0.00 0.00 +0.019 C ATOM 35 C LIG 1 -11.008 0.719 -2.000 0.00 0.00 +0.034 A ATOM 36 C LIG 1 -10.539 -2.905 -1.295 0.00 0.00 +0.126 C ATOM 37 O LIG 1 -8.073 -2.189 -0.372 0.00 0.00 -0.274 OA BRANCH 30 38 ATOM 38 C LIG 1 -12.131 2.836 -2.756 0.00 0.00 +0.075 C BRANCH 38 39 ATOM 39 C LIG 1 -12.145 3.709 -1.517 0.00 0.00 -0.043 A ATOM 40 C LIG 1 -10.991 4.405 -1.123 0.00 0.00 +0.007 A ATOM 41 C LIG 1 -11.005 5.196 0.028 0.00 0.00 +0.038 A ATOM 42 C LIG 1 -12.168 5.286 0.785 0.00 0.00 +0.123 A ATOM 43 F LIG 1 -12.180 6.044 1.889 0.00 0.00 -0.205 F ATOM 44 C LIG 1 -13.318 4.600 0.413 0.00 0.00 +0.038 A ATOM 45 C LIG 1 -13.310 3.815 -0.740 0.00 0.00 +0.007 A ENDBRANCH 38 39 ENDBRANCH 30 38 ENDBRANCH 22 23 ENDBRANCH 15 22 ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 5 7 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 46 ATOM 46 C LIG 1 -0.203 -2.539 2.522 0.00 0.00 +0.106 C BRANCH 46 48 ATOM 47 C LIG 1 2.252 -2.227 2.484 0.00 0.00 +0.243 C ATOM 48 N LIG 1 1.014 -2.064 1.896 0.00 0.00 -0.313 N ATOM 49 H LIG 1 0.882 -1.405 1.135 0.00 0.00 +0.149 HD ATOM 50 O LIG 1 2.405 -2.855 3.528 0.00 0.00 -0.273 OA BRANCH 47 53 ATOM 51 N LIG 1 4.833 -3.049 0.152 0.00 0.00 -0.296 NA ATOM 52 C LIG 1 3.623 -2.200 0.317 0.00 0.00 +0.125 C ATOM 53 C LIG 1 3.417 -1.555 1.718 0.00 0.00 +0.217 C ATOM 54 O LIG 1 4.645 -1.460 2.443 0.00 0.00 -0.365 OA ATOM 55 C LIG 1 5.305 -2.724 2.615 0.00 0.00 +0.176 C ATOM 56 C LIG 1 5.078 -3.707 1.452 0.00 0.00 +0.112 C BRANCH 51 57 ATOM 57 C LIG 1 5.983 -2.239 -0.308 0.00 0.00 +0.104 C BRANCH 57 63 ATOM 58 C LIG 1 10.690 -4.921 -2.381 0.00 0.00 +0.025 C ATOM 59 C LIG 1 9.457 -4.027 -2.248 0.00 0.00 +0.065 C ATOM 60 N LIG 1 8.279 -4.879 -2.019 0.00 0.00 -0.311 NA ATOM 61 H LIG 1 8.110 -5.464 -2.835 0.00 0.00 +0.122 HD ATOM 62 C LIG 1 7.080 -4.070 -1.739 0.00 0.00 +0.101 C ATOM 63 C LIG 1 7.297 -3.026 -0.604 0.00 0.00 +0.085 C ATOM 64 N LIG 1 8.480 -2.136 -0.831 0.00 0.00 -0.287 NA ATOM 65 C LIG 1 9.658 -2.999 -1.104 0.00 0.00 +0.103 C BRANCH 64 66 ATOM 66 C LIG 1 8.275 -1.132 -1.897 0.00 0.00 +0.181 C BRANCH 66 67 ATOM 67 C LIG 1 9.464 -0.161 -2.007 0.00 0.00 +0.234 C ATOM 68 N LIG 1 9.658 0.720 -0.950 0.00 0.00 -0.268 N ATOM 69 C LIG 1 10.649 1.667 -0.840 0.00 0.00 +0.057 A ATOM 70 C LIG 1 10.553 2.352 0.304 0.00 0.00 +0.048 A ATOM 71 N LIG 1 11.430 3.349 0.621 0.00 0.00 -0.324 N ATOM 72 H LIG 1 11.343 3.868 1.486 0.00 0.00 +0.169 HD ATOM 73 C LIG 1 12.471 3.714 -0.204 0.00 0.00 +0.253 A ATOM 74 C LIG 1 12.613 2.930 -1.481 0.00 0.00 +0.023 A ATOM 75 O LIG 1 13.223 4.637 0.090 0.00 0.00 -0.268 OA ATOM 76 C LIG 1 9.400 1.913 1.157 0.00 0.00 +0.023 C ATOM 77 C LIG 1 9.868 1.388 2.518 0.00 0.00 +0.019 C ATOM 78 C LIG 1 8.369 3.032 1.336 0.00 0.00 +0.019 C ATOM 79 C LIG 1 11.705 1.973 -1.766 0.00 0.00 +0.034 A ATOM 80 C LIG 1 8.832 0.761 0.282 0.00 0.00 +0.126 C ATOM 81 O LIG 1 10.165 -0.193 -3.024 0.00 0.00 -0.274 OA BRANCH 74 82 ATOM 82 C LIG 1 13.746 3.300 -2.396 0.00 0.00 +0.075 C BRANCH 82 83 ATOM 83 C LIG 1 15.045 2.610 -2.038 0.00 0.00 -0.043 A ATOM 84 C LIG 1 15.964 3.224 -1.172 0.00 0.00 +0.007 A ATOM 85 C LIG 1 17.152 2.577 -0.828 0.00 0.00 +0.038 A ATOM 86 C LIG 1 17.419 1.315 -1.344 0.00 0.00 +0.123 A ATOM 87 F LIG 1 18.558 0.694 -1.009 0.00 0.00 -0.205 F ATOM 88 C LIG 1 16.520 0.686 -2.198 0.00 0.00 +0.038 A ATOM 89 C LIG 1 15.333 1.332 -2.546 0.00 0.00 +0.007 A ENDBRANCH 82 83 ENDBRANCH 74 82 ENDBRANCH 66 67 ENDBRANCH 64 66 ENDBRANCH 57 63 ENDBRANCH 51 57 ENDBRANCH 47 53 ENDBRANCH 46 48 ENDBRANCH 1 46 TORSDOF 18