REMARK Name = BDB042191 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.076 -1.180 -1.725 0.00 0.00 +0.000 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.109 -2.011 -2.237 0.00 0.00 +0.009 C BRANCH 2 3 ATOM 3 C LIG 1 -2.313 -2.000 -1.288 0.00 0.00 +0.096 C BRANCH 3 4 ATOM 4 C LIG 1 -3.431 -1.034 -1.671 0.00 0.00 +0.216 C ATOM 5 N LIG 1 -4.554 -1.040 -0.852 0.00 0.00 -0.299 N ATOM 6 C LIG 1 -4.722 -1.905 0.318 0.00 0.00 +0.126 C ATOM 7 C LIG 1 -5.851 -1.470 1.283 0.00 0.00 +0.071 C ATOM 8 C LIG 1 -5.446 -0.226 2.092 0.00 0.00 +0.026 C ATOM 9 N LIG 1 -7.158 -1.194 0.640 0.00 0.00 -0.295 NA ATOM 10 C LIG 1 -7.038 -0.881 -0.801 0.00 0.00 +0.103 C ATOM 11 C LIG 1 -5.710 -0.223 -1.222 0.00 0.00 +0.123 C ATOM 12 O LIG 1 -3.345 -0.307 -2.663 0.00 0.00 -0.276 OA BRANCH 9 13 ATOM 13 C LIG 1 -8.124 -2.291 0.880 0.00 0.00 +0.105 C BRANCH 13 14 ATOM 14 C LIG 1 -9.619 -1.978 0.509 0.00 0.00 +0.085 C ATOM 15 N LIG 1 -10.189 -0.913 1.376 0.00 0.00 -0.287 NA ATOM 16 C LIG 1 -10.478 -1.418 2.742 0.00 0.00 +0.103 C ATOM 17 C LIG 1 -10.732 -2.949 2.875 0.00 0.00 +0.065 C ATOM 18 C LIG 1 -11.621 -3.250 4.079 0.00 0.00 +0.025 C ATOM 19 N LIG 1 -11.344 -3.527 1.666 0.00 0.00 -0.311 NA ATOM 20 H LIG 1 -12.230 -3.050 1.510 0.00 0.00 +0.122 HD ATOM 21 C LIG 1 -10.471 -3.290 0.504 0.00 0.00 +0.101 C BRANCH 15 22 ATOM 22 C LIG 1 -11.374 -0.270 0.759 0.00 0.00 +0.181 C BRANCH 22 23 ATOM 23 C LIG 1 -11.720 1.094 1.385 0.00 0.00 +0.234 C ATOM 24 N LIG 1 -12.600 1.933 0.709 0.00 0.00 -0.268 N ATOM 25 C LIG 1 -13.412 1.782 -0.391 0.00 0.00 +0.057 A ATOM 26 C LIG 1 -14.030 2.934 -0.687 0.00 0.00 +0.048 A ATOM 27 N LIG 1 -14.899 3.049 -1.735 0.00 0.00 -0.324 N ATOM 28 H LIG 1 -15.336 3.934 -1.957 0.00 0.00 +0.169 HD ATOM 29 C LIG 1 -15.222 1.993 -2.554 0.00 0.00 +0.253 A ATOM 30 C LIG 1 -14.591 0.676 -2.203 0.00 0.00 +0.023 A ATOM 31 O LIG 1 -15.980 2.128 -3.508 0.00 0.00 -0.268 OA ATOM 32 C LIG 1 -13.667 4.061 0.234 0.00 0.00 +0.023 C ATOM 33 C LIG 1 -12.857 5.140 -0.495 0.00 0.00 +0.019 C ATOM 34 C LIG 1 -14.889 4.677 0.923 0.00 0.00 +0.019 C ATOM 35 C LIG 1 -13.711 0.615 -1.179 0.00 0.00 +0.034 A ATOM 36 C LIG 1 -12.784 3.298 1.249 0.00 0.00 +0.126 C ATOM 37 O LIG 1 -11.242 1.462 2.463 0.00 0.00 -0.274 OA BRANCH 30 38 ATOM 38 C LIG 1 -14.968 -0.507 -3.051 0.00 0.00 +0.075 C BRANCH 38 39 ATOM 39 C LIG 1 -16.220 -1.203 -2.565 0.00 0.00 -0.043 A ATOM 40 C LIG 1 -17.485 -0.781 -3.004 0.00 0.00 +0.007 A ATOM 41 C LIG 1 -18.643 -1.403 -2.534 0.00 0.00 +0.038 A ATOM 42 C LIG 1 -18.538 -2.448 -1.624 0.00 0.00 +0.123 A ATOM 43 F LIG 1 -19.649 -3.044 -1.171 0.00 0.00 -0.205 F ATOM 44 C LIG 1 -17.297 -2.882 -1.175 0.00 0.00 +0.038 A ATOM 45 C LIG 1 -16.137 -2.258 -1.642 0.00 0.00 +0.007 A ENDBRANCH 38 39 ENDBRANCH 30 38 ENDBRANCH 22 23 ENDBRANCH 15 22 ENDBRANCH 13 14 ENDBRANCH 9 13 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 46 ATOM 46 C LIG 1 -0.123 0.325 -1.885 0.00 0.00 +0.000 C BRANCH 46 47 ATOM 47 C LIG 1 0.930 1.189 -1.179 0.00 0.00 +0.009 C BRANCH 47 48 ATOM 48 C LIG 1 2.389 0.902 -1.555 0.00 0.00 +0.096 C BRANCH 48 54 ATOM 49 N LIG 1 7.414 -0.474 -0.644 0.00 0.00 -0.295 NA ATOM 50 C LIG 1 6.545 -1.630 -0.287 0.00 0.00 +0.071 C ATOM 51 C LIG 1 6.630 -2.679 -1.405 0.00 0.00 +0.026 C ATOM 52 C LIG 1 5.083 -1.278 0.066 0.00 0.00 +0.126 C ATOM 53 N LIG 1 4.414 -0.376 -0.869 0.00 0.00 -0.299 N ATOM 54 C LIG 1 3.073 -0.105 -0.636 0.00 0.00 +0.216 C ATOM 55 O LIG 1 2.471 -0.654 0.287 0.00 0.00 -0.276 OA ATOM 56 C LIG 1 5.271 0.282 -1.855 0.00 0.00 +0.123 C ATOM 57 C LIG 1 6.638 0.643 -1.240 0.00 0.00 +0.103 C BRANCH 49 58 ATOM 58 C LIG 1 8.216 -0.025 0.524 0.00 0.00 +0.105 C BRANCH 58 64 ATOM 59 C LIG 1 10.178 4.223 2.564 0.00 0.00 +0.025 C ATOM 60 C LIG 1 9.639 3.045 1.757 0.00 0.00 +0.065 C ATOM 61 N LIG 1 10.088 3.165 0.353 0.00 0.00 -0.311 NA ATOM 62 H LIG 1 11.090 2.953 0.359 0.00 0.00 +0.122 HD ATOM 63 C LIG 1 9.447 2.076 -0.422 0.00 0.00 +0.101 C ATOM 64 C LIG 1 9.595 0.649 0.203 0.00 0.00 +0.085 C ATOM 65 N LIG 1 10.536 0.721 1.360 0.00 0.00 -0.287 NA ATOM 66 C LIG 1 10.076 1.687 2.380 0.00 0.00 +0.103 C BRANCH 65 67 ATOM 67 C LIG 1 10.903 -0.585 1.939 0.00 0.00 +0.181 C BRANCH 67 68 ATOM 68 C LIG 1 12.041 -0.465 2.957 0.00 0.00 +0.234 C ATOM 69 N LIG 1 13.263 0.093 2.620 0.00 0.00 -0.270 N ATOM 70 C LIG 1 13.858 0.449 1.430 0.00 0.00 +0.037 C ATOM 71 C LIG 1 13.427 0.161 0.091 0.00 0.00 +0.031 C ATOM 72 C LIG 1 14.079 0.593 -1.005 0.00 0.00 +0.001 C ATOM 73 C LIG 1 15.299 1.443 -0.835 0.00 0.00 +0.164 C ATOM 74 C LIG 1 15.896 1.621 0.555 0.00 0.00 +0.112 C ATOM 75 O LIG 1 15.824 1.974 -1.814 0.00 0.00 -0.292 OA ATOM 76 C LIG 1 15.017 1.091 1.637 0.00 0.00 -0.034 C ATOM 77 C LIG 1 15.332 1.236 3.106 0.00 0.00 +0.005 C ATOM 78 C LIG 1 16.669 0.591 3.482 0.00 0.00 +0.017 C ATOM 79 C LIG 1 15.308 2.705 3.543 0.00 0.00 +0.017 C ATOM 80 C LIG 1 14.158 0.455 3.732 0.00 0.00 +0.124 C ATOM 81 O LIG 1 11.822 -0.833 4.120 0.00 0.00 -0.274 OA BRANCH 72 82 ATOM 82 C LIG 1 13.635 0.284 -2.408 0.00 0.00 +0.073 C BRANCH 82 83 ATOM 83 C LIG 1 14.395 -0.874 -3.019 0.00 0.00 -0.043 A ATOM 84 C LIG 1 13.970 -2.196 -2.817 0.00 0.00 +0.007 A ATOM 85 C LIG 1 14.698 -3.261 -3.352 0.00 0.00 +0.038 A ATOM 86 C LIG 1 15.851 -3.005 -4.083 0.00 0.00 +0.123 A ATOM 87 F LIG 1 16.549 -4.032 -4.590 0.00 0.00 -0.205 F ATOM 88 C LIG 1 16.291 -1.706 -4.296 0.00 0.00 +0.038 A ATOM 89 C LIG 1 15.562 -0.640 -3.764 0.00 0.00 +0.007 A ENDBRANCH 82 83 ENDBRANCH 72 82 ENDBRANCH 67 68 ENDBRANCH 65 67 ENDBRANCH 58 64 ENDBRANCH 49 58 ENDBRANCH 48 54 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 19