REMARK Name = BDB017494 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.826 -1.592 -0.257 0.00 0.00 +0.123 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 2.392 0.287 -0.140 0.00 0.00 +0.244 C ATOM 3 N LIG 1 1.433 -0.407 -0.853 0.00 0.00 -0.310 N ATOM 4 H LIG 1 1.506 -0.374 -1.861 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 2.684 0.053 1.024 0.00 0.00 -0.270 OA BRANCH 2 11 ATOM 6 C LIG 1 5.193 2.489 -1.375 0.00 0.00 +0.070 A ATOM 7 C LIG 1 4.474 3.362 -2.203 0.00 0.00 +0.145 A ATOM 8 F LIG 1 5.129 4.341 -2.847 0.00 0.00 -0.204 F ATOM 9 C LIG 1 3.099 3.241 -2.389 0.00 0.00 +0.041 A ATOM 10 C LIG 1 2.411 2.225 -1.730 0.00 0.00 +0.016 A ATOM 11 C LIG 1 3.110 1.349 -0.889 0.00 0.00 +0.039 A ATOM 12 C LIG 1 4.496 1.482 -0.707 0.00 0.00 +0.039 A BRANCH 6 14 ATOM 13 C LIG 1 7.524 1.915 -0.630 0.00 0.00 +0.242 C ATOM 14 N LIG 1 6.587 2.700 -1.285 0.00 0.00 -0.281 N ATOM 15 H LIG 1 6.924 3.521 -1.778 0.00 0.00 +0.155 HD ATOM 16 O LIG 1 7.239 0.959 0.092 0.00 0.00 -0.273 OA BRANCH 13 19 ATOM 17 C LIG 1 9.941 0.261 -0.220 0.00 0.00 +0.237 C ATOM 18 N LIG 1 10.031 1.653 -0.066 0.00 0.00 -0.280 N ATOM 19 C LIG 1 8.978 2.430 -0.762 0.00 0.00 +0.193 C ATOM 20 C LIG 1 9.596 2.746 -2.106 0.00 0.00 -0.014 A ATOM 21 C LIG 1 10.993 2.650 -1.948 0.00 0.00 -0.025 A ATOM 22 C LIG 1 11.870 2.956 -2.975 0.00 0.00 +0.005 A ATOM 23 C LIG 1 11.332 3.350 -4.199 0.00 0.00 +0.000 A ATOM 24 C LIG 1 9.942 3.421 -4.379 0.00 0.00 +0.000 A ATOM 25 C LIG 1 9.065 3.117 -3.331 0.00 0.00 +0.006 A ATOM 26 C LIG 1 11.318 2.157 -0.564 0.00 0.00 +0.144 C ATOM 27 O LIG 1 9.541 -0.267 -1.260 0.00 0.00 -0.274 OA BRANCH 17 28 ATOM 28 C LIG 1 10.318 -0.603 1.016 0.00 0.00 +0.162 C BRANCH 28 29 ATOM 29 C LIG 1 11.024 0.075 2.216 0.00 0.00 +0.023 C ATOM 30 C LIG 1 11.608 -0.957 3.205 0.00 0.00 +0.034 C ATOM 31 C LIG 1 12.190 -0.274 4.436 0.00 0.00 +0.160 C ATOM 32 O LIG 1 11.202 0.519 5.088 0.00 0.00 -0.380 OA ATOM 33 C LIG 1 10.711 1.556 4.244 0.00 0.00 +0.160 C ATOM 34 C LIG 1 10.045 0.974 3.003 0.00 0.00 +0.034 C ENDBRANCH 28 29 BRANCH 28 36 ATOM 35 C LIG 1 12.306 -1.741 0.017 0.00 0.00 +0.230 C ATOM 36 N LIG 1 11.002 -1.784 0.468 0.00 0.00 -0.302 N ATOM 37 H LIG 1 10.386 -2.389 -0.065 0.00 0.00 +0.150 HD ATOM 38 O LIG 1 13.034 -0.762 0.181 0.00 0.00 -0.274 OA BRANCH 35 39 ATOM 39 C LIG 1 12.760 -3.002 -0.766 0.00 0.00 +0.137 C ATOM 40 C LIG 1 12.412 -4.303 -0.044 0.00 0.00 +0.034 C BRANCH 39 42 ATOM 41 C LIG 1 15.114 -3.147 -0.029 0.00 0.00 +0.101 C ATOM 42 N LIG 1 14.195 -2.900 -1.133 0.00 0.00 -0.309 NA ATOM 43 H LIG 1 14.346 -1.939 -1.453 0.00 0.00 +0.122 HD ENDBRANCH 39 42 ENDBRANCH 35 39 ENDBRANCH 28 36 ENDBRANCH 17 28 ENDBRANCH 13 19 ENDBRANCH 6 14 ENDBRANCH 2 11 ENDBRANCH 1 3 BRANCH 1 44 ATOM 44 C LIG 1 -0.381 -2.098 -1.052 0.00 0.00 +0.123 C BRANCH 44 45 ATOM 45 N LIG 1 -1.446 -1.111 -1.145 0.00 0.00 -0.313 N ATOM 46 H LIG 1 -1.379 -0.424 -1.883 0.00 0.00 +0.149 HD ATOM 47 C LIG 1 -2.311 -0.890 -0.085 0.00 0.00 +0.225 C ATOM 48 O LIG 1 -2.264 -1.580 0.929 0.00 0.00 -0.275 OA BRANCH 47 49 ATOM 49 C LIG 1 -3.297 0.267 -0.290 0.00 0.00 +0.087 C ATOM 50 C LIG 1 -4.375 0.391 0.767 0.00 0.00 -0.010 A ATOM 51 C LIG 1 -5.653 0.465 0.194 0.00 0.00 +0.041 A ATOM 52 C LIG 1 -6.758 0.642 1.008 0.00 0.00 +0.027 A ATOM 53 C LIG 1 -6.593 0.735 2.404 0.00 0.00 -0.041 A ATOM 54 C LIG 1 -5.306 0.651 2.962 0.00 0.00 +0.004 A ATOM 55 N LIG 1 -5.558 0.310 -1.200 0.00 0.00 -0.269 N ATOM 56 C LIG 1 -6.500 0.253 -2.206 0.00 0.00 +0.234 C ATOM 57 O LIG 1 -6.161 -0.069 -3.355 0.00 0.00 -0.274 OA ATOM 58 C LIG 1 -4.191 0.489 2.143 0.00 0.00 +0.007 A ATOM 59 C LIG 1 -4.164 -0.016 -1.530 0.00 0.00 +0.134 C ATOM 60 C LIG 1 -2.546 1.603 -0.413 0.00 0.00 +0.027 C BRANCH 53 61 ATOM 61 C LIG 1 -7.804 0.893 3.297 0.00 0.00 +0.070 C BRANCH 61 62 ATOM 62 C LIG 1 -8.222 -0.371 4.016 0.00 0.00 -0.043 A ATOM 63 C LIG 1 -8.494 -1.554 3.305 0.00 0.00 +0.007 A ATOM 64 C LIG 1 -8.903 -2.706 3.977 0.00 0.00 +0.038 A ATOM 65 C LIG 1 -9.046 -2.678 5.357 0.00 0.00 +0.123 A ATOM 66 F LIG 1 -9.443 -3.785 6.000 0.00 0.00 -0.205 F ATOM 67 C LIG 1 -8.789 -1.520 6.080 0.00 0.00 +0.038 A ATOM 68 C LIG 1 -8.379 -0.365 5.411 0.00 0.00 +0.007 A ENDBRANCH 61 62 ENDBRANCH 53 61 BRANCH 56 69 ATOM 69 C LIG 1 -7.969 0.588 -1.963 0.00 0.00 +0.181 C BRANCH 69 70 ATOM 70 N LIG 1 -8.741 -0.491 -1.303 0.00 0.00 -0.287 NA ATOM 71 C LIG 1 -10.218 -0.289 -1.425 0.00 0.00 +0.085 C ATOM 72 C LIG 1 -10.736 -0.511 -2.883 0.00 0.00 +0.101 C ATOM 73 N LIG 1 -9.879 -1.317 -3.780 0.00 0.00 -0.311 NA ATOM 74 H LIG 1 -9.177 -0.700 -4.186 0.00 0.00 +0.122 HD ATOM 75 C LIG 1 -9.150 -2.364 -3.047 0.00 0.00 +0.065 C ATOM 76 C LIG 1 -10.090 -3.538 -2.758 0.00 0.00 +0.025 C ATOM 77 C LIG 1 -8.435 -1.867 -1.756 0.00 0.00 +0.103 C BRANCH 71 78 ATOM 78 C LIG 1 -10.703 1.062 -0.804 0.00 0.00 +0.105 C BRANCH 78 79 ATOM 79 N LIG 1 -12.098 1.233 -0.373 0.00 0.00 -0.294 NA ATOM 80 C LIG 1 -12.606 0.365 0.704 0.00 0.00 +0.079 C ATOM 81 C LIG 1 -11.635 0.138 1.865 0.00 0.00 +0.026 C ATOM 82 C LIG 1 -13.206 -0.978 0.212 0.00 0.00 +0.178 C ATOM 83 O LIG 1 -13.793 -0.917 -1.097 0.00 0.00 -0.377 OA ATOM 84 C LIG 1 -14.256 0.400 -1.405 0.00 0.00 +0.175 C ATOM 85 C LIG 1 -13.079 1.391 -1.457 0.00 0.00 +0.113 C ENDBRANCH 78 79 ENDBRANCH 71 78 ENDBRANCH 69 70 ENDBRANCH 56 69 ENDBRANCH 47 49 ENDBRANCH 44 45 ENDBRANCH 1 44 TORSDOF 18