REMARK Name = BDB008103 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.241 1.884 -0.932 0.00 0.00 +0.163 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.110 0.787 -1.362 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -0.642 -0.086 -1.599 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -2.457 0.781 -1.090 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -3.028 1.728 -0.545 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -3.185 -0.520 -1.448 0.00 0.00 +0.163 C BRANCH 6 7 ATOM 7 N LIG 1 -3.810 -0.974 -0.207 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -4.208 -0.259 0.395 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -4.138 -2.297 -0.017 0.00 0.00 +0.239 C ATOM 10 O LIG 1 -3.889 -3.167 -0.850 0.00 0.00 -0.273 OA BRANCH 9 11 ATOM 11 C LIG 1 -4.831 -2.598 1.309 0.00 0.00 +0.255 C BRANCH 11 12 ATOM 12 O LIG 1 -6.185 -2.968 1.074 0.00 0.00 -0.367 OA BRANCH 12 13 ATOM 13 C LIG 1 -6.826 -3.551 2.208 0.00 0.00 +0.122 C ATOM 14 C LIG 1 -8.026 -4.440 1.774 0.00 0.00 +0.020 C ATOM 15 C LIG 1 -9.356 -3.684 1.929 0.00 0.00 +0.006 C ATOM 16 C LIG 1 -9.612 -3.300 3.390 0.00 0.00 +0.004 C ATOM 17 C LIG 1 -8.364 -2.789 4.132 0.00 0.00 -0.012 C ATOM 18 C LIG 1 -7.877 -3.784 5.194 0.00 0.00 +0.007 C ATOM 19 C LIG 1 -7.240 -2.416 3.161 0.00 0.00 +0.035 C BRANCH 14 20 ATOM 20 C LIG 1 -7.916 -5.162 0.399 0.00 0.00 -0.012 C ATOM 21 C LIG 1 -8.109 -4.270 -0.832 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -6.627 -5.983 0.275 0.00 0.00 +0.007 C ENDBRANCH 14 20 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 23 ATOM 23 C LIG 1 -4.233 -0.267 -2.541 0.00 0.00 +0.067 C BRANCH 23 24 ATOM 24 C LIG 1 -3.615 -0.051 -3.902 0.00 0.00 -0.045 A ATOM 25 C LIG 1 -3.241 -1.150 -4.689 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -2.652 -0.956 -5.940 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -2.425 0.335 -6.410 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -2.781 1.434 -5.629 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -3.376 1.244 -4.381 0.00 0.00 +0.004 A ENDBRANCH 23 24 ENDBRANCH 6 23 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 32 ATOM 30 N LIG 1 2.012 2.120 0.048 0.00 0.00 -0.302 N ATOM 31 H LIG 1 1.649 3.005 0.389 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 1.106 1.249 -0.511 0.00 0.00 +0.234 C ATOM 33 O LIG 1 1.329 0.044 -0.640 0.00 0.00 -0.274 OA BRANCH 30 34 ATOM 34 C LIG 1 3.212 1.654 0.735 0.00 0.00 +0.159 C BRANCH 34 35 ATOM 35 C LIG 1 2.800 1.488 2.207 0.00 0.00 +0.231 C ATOM 36 O LIG 1 2.109 2.308 2.810 0.00 0.00 -0.274 OA ATOM 37 N LIG 1 3.274 0.373 2.839 0.00 0.00 -0.328 N ATOM 38 H LIG 1 3.540 -0.435 2.291 0.00 0.00 +0.145 HD ATOM 39 H LIG 1 2.905 0.209 3.769 0.00 0.00 +0.145 HD ENDBRANCH 34 35 BRANCH 34 40 ATOM 40 C LIG 1 4.334 2.691 0.583 0.00 0.00 +0.032 C BRANCH 40 41 ATOM 41 C LIG 1 5.571 2.377 1.427 0.00 0.00 +0.004 C BRANCH 41 42 ATOM 42 C LIG 1 6.801 3.202 1.035 0.00 0.00 +0.019 C BRANCH 42 43 ATOM 43 C LIG 1 7.435 2.834 -0.312 0.00 0.00 +0.104 C BRANCH 43 45 ATOM 44 C LIG 1 7.185 0.419 -0.802 0.00 0.00 +0.244 C ATOM 45 N LIG 1 7.942 1.474 -0.332 0.00 0.00 -0.311 N ATOM 46 H LIG 1 8.760 1.281 0.227 0.00 0.00 +0.149 HD ATOM 47 O LIG 1 6.065 0.545 -1.284 0.00 0.00 -0.270 OA BRANCH 44 51 ATOM 48 C LIG 1 8.793 -3.527 -0.225 0.00 0.00 -0.048 A ATOM 49 C LIG 1 7.409 -3.304 -0.228 0.00 0.00 +0.004 A ATOM 50 C LIG 1 6.899 -2.020 -0.436 0.00 0.00 +0.013 A ATOM 51 C LIG 1 7.770 -0.938 -0.624 0.00 0.00 +0.037 A ATOM 52 C LIG 1 9.152 -1.157 -0.639 0.00 0.00 +0.013 A ATOM 53 C LIG 1 9.659 -2.444 -0.436 0.00 0.00 +0.004 A BRANCH 48 55 ATOM 54 C LIG 1 9.681 -5.120 1.492 0.00 0.00 +0.009 C ATOM 55 C LIG 1 9.343 -4.909 0.025 0.00 0.00 +0.032 C ENDBRANCH 48 55 ENDBRANCH 44 51 ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 34 40 ENDBRANCH 30 34 ENDBRANCH 1 32 BRANCH 1 56 ATOM 56 C LIG 1 -0.103 2.934 -2.049 0.00 0.00 +0.067 C BRANCH 56 57 ATOM 57 C LIG 1 0.554 4.221 -1.602 0.00 0.00 -0.045 A ATOM 58 C LIG 1 1.804 4.591 -2.111 0.00 0.00 +0.004 A ATOM 59 C LIG 1 2.466 5.720 -1.622 0.00 0.00 +0.010 A ATOM 60 C LIG 1 1.896 6.498 -0.605 0.00 0.00 +0.033 A ATOM 61 C LIG 1 0.619 6.153 -0.135 0.00 0.00 +0.010 A ATOM 62 C LIG 1 -0.047 5.028 -0.627 0.00 0.00 +0.004 A BRANCH 60 63 ATOM 63 C LIG 1 2.590 7.709 -0.037 0.00 0.00 +0.371 C ATOM 64 F LIG 1 2.275 8.868 -0.683 0.00 0.00 -0.187 F ATOM 65 F LIG 1 2.287 7.906 1.286 0.00 0.00 -0.187 F BRANCH 63 66 ATOM 66 P LIG 1 4.396 7.792 0.073 0.00 0.00 +0.401 P ATOM 67 O LIG 1 5.212 7.508 -1.154 0.00 0.00 -0.252 OA BRANCH 66 68 ATOM 68 O LIG 1 4.813 9.216 0.708 0.00 0.00 -0.320 OA ATOM 69 H LIG 1 5.776 9.366 0.625 0.00 0.00 +0.220 HD ENDBRANCH 66 68 BRANCH 66 70 ATOM 70 O LIG 1 4.830 6.851 1.317 0.00 0.00 -0.320 OA ATOM 71 H LIG 1 4.181 6.877 2.050 0.00 0.00 +0.220 HD ENDBRANCH 66 70 ENDBRANCH 63 66 ENDBRANCH 60 63 ENDBRANCH 56 57 ENDBRANCH 1 56 TORSDOF 25