REMARK Name = BDB042364 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.996 -2.047 0.470 0.00 0.00 -0.030 A ATOM 2 C LIG 1 -1.083 -1.012 0.216 0.00 0.00 +0.005 A ATOM 3 C LIG 1 0.119 -0.939 0.920 0.00 0.00 +0.005 A ATOM 4 C LIG 1 0.445 -1.910 1.880 0.00 0.00 -0.030 A ATOM 5 C LIG 1 -0.441 -2.972 2.092 0.00 0.00 +0.005 A ATOM 6 C LIG 1 -1.653 -3.040 1.396 0.00 0.00 +0.005 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 1.703 -1.777 2.697 0.00 0.00 +0.139 C BRANCH 7 8 ATOM 8 N LIG 1 2.882 -1.716 1.867 0.00 0.00 -0.309 N ATOM 9 H LIG 1 2.976 -2.356 1.083 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 3.983 -0.967 2.207 0.00 0.00 +0.243 C ATOM 11 O LIG 1 4.013 -0.193 3.159 0.00 0.00 -0.273 OA BRANCH 10 12 ATOM 12 C LIG 1 5.194 -1.184 1.290 0.00 0.00 +0.217 C ATOM 13 O LIG 1 4.934 -2.199 0.301 0.00 0.00 -0.365 OA ATOM 14 C LIG 1 6.082 -2.382 -0.542 0.00 0.00 +0.176 C ATOM 15 C LIG 1 6.490 -1.070 -1.231 0.00 0.00 +0.112 C ATOM 16 N LIG 1 6.743 0.049 -0.287 0.00 0.00 -0.296 NA ATOM 17 C LIG 1 5.558 0.148 0.603 0.00 0.00 +0.125 C BRANCH 16 18 ATOM 18 C LIG 1 8.031 -0.126 0.424 0.00 0.00 +0.104 C BRANCH 18 19 ATOM 19 C LIG 1 8.575 1.153 1.147 0.00 0.00 +0.085 C ATOM 20 N LIG 1 10.075 1.180 1.067 0.00 0.00 -0.287 NA ATOM 21 C LIG 1 10.621 2.025 2.157 0.00 0.00 +0.103 C ATOM 22 C LIG 1 10.294 1.442 3.558 0.00 0.00 +0.065 C ATOM 23 C LIG 1 10.267 2.547 4.616 0.00 0.00 +0.025 C ATOM 24 N LIG 1 9.041 0.661 3.603 0.00 0.00 -0.311 NA ATOM 25 H LIG 1 9.276 -0.278 3.283 0.00 0.00 +0.122 HD ATOM 26 C LIG 1 8.077 1.210 2.631 0.00 0.00 +0.101 C BRANCH 20 27 ATOM 27 C LIG 1 10.530 1.692 -0.252 0.00 0.00 +0.181 C BRANCH 27 28 ATOM 28 C LIG 1 12.054 1.547 -0.418 0.00 0.00 +0.234 C ATOM 29 N LIG 1 12.567 0.255 -0.453 0.00 0.00 -0.268 N ATOM 30 C LIG 1 13.896 -0.103 -0.439 0.00 0.00 +0.057 A ATOM 31 C LIG 1 14.049 -1.431 -0.514 0.00 0.00 +0.048 A ATOM 32 N LIG 1 15.281 -2.016 -0.478 0.00 0.00 -0.324 N ATOM 33 H LIG 1 15.387 -3.020 -0.530 0.00 0.00 +0.169 HD ATOM 34 C LIG 1 16.445 -1.290 -0.349 0.00 0.00 +0.253 A ATOM 35 C LIG 1 16.292 0.206 -0.278 0.00 0.00 +0.023 A ATOM 36 O LIG 1 17.537 -1.843 -0.296 0.00 0.00 -0.268 OA ATOM 37 C LIG 1 12.746 -2.165 -0.627 0.00 0.00 +0.023 C ATOM 38 C LIG 1 12.598 -2.838 -1.995 0.00 0.00 +0.019 C ATOM 39 C LIG 1 12.550 -3.184 0.500 0.00 0.00 +0.019 C ATOM 40 C LIG 1 15.053 0.742 -0.318 0.00 0.00 +0.034 A ATOM 41 C LIG 1 11.751 -0.980 -0.481 0.00 0.00 +0.126 C ATOM 42 O LIG 1 12.746 2.563 -0.530 0.00 0.00 -0.274 OA BRANCH 35 43 ATOM 43 C LIG 1 17.544 1.024 -0.123 0.00 0.00 +0.078 C BRANCH 43 44 ATOM 44 C LIG 1 18.459 0.982 -1.325 0.00 0.00 -0.005 A ATOM 45 C LIG 1 19.788 0.556 -1.186 0.00 0.00 +0.130 A ATOM 46 F LIG 1 20.258 0.214 0.022 0.00 0.00 -0.205 F ATOM 47 C LIG 1 20.648 0.486 -2.276 0.00 0.00 +0.080 A ATOM 48 C LIG 1 20.179 0.855 -3.528 0.00 0.00 +0.161 A ATOM 49 F LIG 1 21.001 0.787 -4.583 0.00 0.00 -0.202 F ATOM 50 C LIG 1 18.871 1.299 -3.688 0.00 0.00 +0.159 A ATOM 51 F LIG 1 18.427 1.663 -4.898 0.00 0.00 -0.202 F ATOM 52 C LIG 1 18.009 1.372 -2.596 0.00 0.00 +0.048 A ENDBRANCH 43 44 ENDBRANCH 35 43 ENDBRANCH 27 28 ENDBRANCH 20 27 ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 10 12 ENDBRANCH 7 8 ENDBRANCH 4 7 BRANCH 1 53 ATOM 53 C LIG 1 -3.336 -2.064 -0.219 0.00 0.00 +0.139 C BRANCH 53 55 ATOM 54 C LIG 1 -5.425 -0.750 -0.242 0.00 0.00 +0.243 C ATOM 55 N LIG 1 -4.123 -0.924 0.181 0.00 0.00 -0.309 N ATOM 56 H LIG 1 -3.639 -0.066 0.433 0.00 0.00 +0.149 HD ATOM 57 O LIG 1 -6.086 -1.632 -0.783 0.00 0.00 -0.273 OA BRANCH 54 60 ATOM 58 N LIG 1 -7.710 2.342 -0.475 0.00 0.00 -0.296 NA ATOM 59 C LIG 1 -7.251 0.946 -0.696 0.00 0.00 +0.125 C ATOM 60 C LIG 1 -5.954 0.657 0.081 0.00 0.00 +0.217 C ATOM 61 O LIG 1 -4.912 1.601 -0.255 0.00 0.00 -0.365 OA ATOM 62 C LIG 1 -5.357 2.946 -0.041 0.00 0.00 +0.176 C ATOM 63 C LIG 1 -6.618 3.255 -0.861 0.00 0.00 +0.112 C BRANCH 58 64 ATOM 64 C LIG 1 -8.946 2.626 -1.231 0.00 0.00 +0.104 C BRANCH 64 70 ATOM 65 C LIG 1 -13.760 4.343 0.536 0.00 0.00 +0.025 C ATOM 66 C LIG 1 -12.278 4.143 0.225 0.00 0.00 +0.065 C ATOM 67 N LIG 1 -11.692 3.291 1.287 0.00 0.00 -0.311 NA ATOM 68 H LIG 1 -12.198 2.402 1.261 0.00 0.00 +0.122 HD ATOM 69 C LIG 1 -10.302 2.972 0.899 0.00 0.00 +0.101 C ATOM 70 C LIG 1 -10.211 2.165 -0.444 0.00 0.00 +0.085 C ATOM 71 N LIG 1 -11.506 2.192 -1.175 0.00 0.00 -0.287 NA ATOM 72 C LIG 1 -12.080 3.551 -1.204 0.00 0.00 +0.103 C BRANCH 71 73 ATOM 73 C LIG 1 -11.532 1.564 -2.505 0.00 0.00 +0.181 C BRANCH 73 74 ATOM 74 C LIG 1 -10.863 0.190 -2.574 0.00 0.00 +0.234 C ATOM 75 N LIG 1 -11.208 -0.849 -1.734 0.00 0.00 -0.268 N ATOM 76 C LIG 1 -12.222 -1.049 -0.826 0.00 0.00 +0.057 A ATOM 77 C LIG 1 -12.052 -2.205 -0.169 0.00 0.00 +0.048 A ATOM 78 N LIG 1 -12.927 -2.636 0.786 0.00 0.00 -0.324 N ATOM 79 H LIG 1 -12.774 -3.506 1.281 0.00 0.00 +0.169 HD ATOM 80 C LIG 1 -14.045 -1.922 1.148 0.00 0.00 +0.253 A ATOM 81 C LIG 1 -14.264 -0.630 0.414 0.00 0.00 +0.023 A ATOM 82 O LIG 1 -14.814 -2.321 2.014 0.00 0.00 -0.268 OA ATOM 83 C LIG 1 -10.809 -2.939 -0.576 0.00 0.00 +0.023 C ATOM 84 C LIG 1 -9.759 -2.907 0.540 0.00 0.00 +0.019 C ATOM 85 C LIG 1 -11.083 -4.380 -1.014 0.00 0.00 +0.019 C ATOM 86 C LIG 1 -13.373 -0.245 -0.524 0.00 0.00 +0.034 A ATOM 87 C LIG 1 -10.366 -2.067 -1.771 0.00 0.00 +0.126 C ATOM 88 O LIG 1 -9.973 0.027 -3.427 0.00 0.00 -0.274 OA BRANCH 81 89 ATOM 89 C LIG 1 -15.451 0.193 0.827 0.00 0.00 +0.078 C BRANCH 89 90 ATOM 90 C LIG 1 -16.718 -0.163 0.091 0.00 0.00 -0.005 A ATOM 91 C LIG 1 -17.028 0.452 -1.130 0.00 0.00 +0.130 A ATOM 92 F LIG 1 -16.195 1.368 -1.645 0.00 0.00 -0.205 F ATOM 93 C LIG 1 -18.195 0.144 -1.824 0.00 0.00 +0.080 A ATOM 94 C LIG 1 -19.067 -0.796 -1.288 0.00 0.00 +0.161 A ATOM 95 F LIG 1 -20.201 -1.089 -1.943 0.00 0.00 -0.202 F ATOM 96 C LIG 1 -18.775 -1.427 -0.084 0.00 0.00 +0.159 A ATOM 97 F LIG 1 -19.623 -2.331 0.427 0.00 0.00 -0.202 F ATOM 98 C LIG 1 -17.604 -1.122 0.607 0.00 0.00 +0.048 A ENDBRANCH 89 90 ENDBRANCH 81 89 ENDBRANCH 73 74 ENDBRANCH 71 73 ENDBRANCH 64 70 ENDBRANCH 58 64 ENDBRANCH 54 60 ENDBRANCH 53 55 ENDBRANCH 1 53 TORSDOF 18