REMARK Name = BDB060635 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 P LIG 1 -2.775 2.236 0.162 0.00 0.00 +0.483 P ATOM 2 O LIG 1 -3.645 3.428 0.392 0.00 0.00 -0.227 OA ENDROOT BRANCH 1 3 ATOM 3 O LIG 1 -2.624 1.324 1.469 0.00 0.00 -0.302 OA ATOM 4 H LIG 1 -2.574 1.877 2.273 0.00 0.00 +0.222 HD ENDBRANCH 1 3 BRANCH 1 5 ATOM 5 O LIG 1 -1.254 2.541 -0.243 0.00 0.00 -0.286 OA BRANCH 5 6 ATOM 6 C LIG 1 -0.427 1.465 -0.655 0.00 0.00 +0.175 C BRANCH 6 7 ATOM 7 C LIG 1 1.010 1.960 -0.731 0.00 0.00 +0.069 C BRANCH 7 8 ATOM 8 C LIG 1 1.974 0.950 -1.350 0.00 0.00 +0.202 C BRANCH 8 11 ATOM 9 N LIG 1 1.239 -1.331 -0.775 0.00 0.00 -0.312 N ATOM 10 H LIG 1 0.747 -1.319 -1.661 0.00 0.00 +0.149 HD ATOM 11 C LIG 1 2.117 -0.309 -0.480 0.00 0.00 +0.242 C ATOM 12 O LIG 1 2.953 -0.384 0.421 0.00 0.00 -0.273 OA BRANCH 9 13 ATOM 13 C LIG 1 1.328 -2.600 -0.070 0.00 0.00 +0.115 C BRANCH 13 14 ATOM 14 C LIG 1 2.437 -3.493 -0.634 0.00 0.00 +0.088 C BRANCH 14 15 ATOM 15 S LIG 1 2.953 -4.771 0.556 0.00 0.00 -0.150 S BRANCH 15 16 ATOM 16 C LIG 1 4.021 -3.771 1.652 0.00 0.00 +0.164 C BRANCH 16 19 ATOM 17 N LIG 1 5.290 -1.917 0.699 0.00 0.00 -0.315 N ATOM 18 H LIG 1 4.441 -1.369 0.843 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 5.263 -3.279 0.925 0.00 0.00 +0.223 C ATOM 20 O LIG 1 6.165 -4.033 0.568 0.00 0.00 -0.275 OA BRANCH 17 21 ATOM 21 C LIG 1 6.354 -1.294 -0.061 0.00 0.00 +0.104 C BRANCH 21 22 ATOM 22 C LIG 1 7.621 -1.114 0.772 0.00 0.00 +0.019 C BRANCH 22 23 ATOM 23 C LIG 1 8.725 -0.432 -0.039 0.00 0.00 +0.004 C BRANCH 23 24 ATOM 24 C LIG 1 10.017 -0.314 0.778 0.00 0.00 +0.032 C BRANCH 24 25 ATOM 25 C LIG 1 11.165 0.377 0.028 0.00 0.00 +0.159 C BRANCH 25 26 ATOM 26 C LIG 1 11.565 -0.371 -1.258 0.00 0.00 +0.231 C ATOM 27 O LIG 1 11.486 0.134 -2.377 0.00 0.00 -0.274 OA ATOM 28 N LIG 1 12.027 -1.644 -1.102 0.00 0.00 -0.328 N ATOM 29 H LIG 1 12.125 -2.099 -0.205 0.00 0.00 +0.145 HD ATOM 30 H LIG 1 12.295 -2.155 -1.934 0.00 0.00 +0.145 HD ENDBRANCH 25 26 BRANCH 25 33 ATOM 31 C LIG 1 10.626 4.137 -0.018 0.00 0.00 +0.109 C ATOM 32 C LIG 1 10.893 2.779 0.571 0.00 0.00 +0.211 C ATOM 33 N LIG 1 10.841 1.752 -0.334 0.00 0.00 -0.304 N ATOM 34 H LIG 1 10.787 1.952 -1.330 0.00 0.00 +0.149 HD ATOM 35 O LIG 1 11.149 2.620 1.761 0.00 0.00 -0.276 OA ENDBRANCH 25 33 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 17 21 ENDBRANCH 16 19 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 9 13 ENDBRANCH 8 11 BRANCH 8 36 ATOM 36 O LIG 1 3.253 1.567 -1.488 0.00 0.00 -0.382 OA ATOM 37 H LIG 1 3.653 1.585 -0.597 0.00 0.00 +0.210 HD ENDBRANCH 8 36 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 1 38 ATOM 38 O LIG 1 -3.329 1.235 -0.935 0.00 0.00 -0.186 OA BRANCH 38 39 ATOM 39 P LIG 1 -4.880 1.079 -1.230 0.00 0.00 +0.483 P ATOM 40 O LIG 1 -5.230 0.060 -2.266 0.00 0.00 -0.227 OA BRANCH 39 41 ATOM 41 O LIG 1 -5.382 2.556 -1.574 0.00 0.00 -0.302 OA ATOM 42 H LIG 1 -5.210 3.212 -0.861 0.00 0.00 +0.222 HD ENDBRANCH 39 41 BRANCH 39 43 ATOM 43 O LIG 1 -5.586 0.800 0.182 0.00 0.00 -0.284 OA BRANCH 43 44 ATOM 44 C LIG 1 -5.452 -0.490 0.762 0.00 0.00 +0.206 C BRANCH 44 45 ATOM 45 C LIG 1 -6.814 -1.166 0.966 0.00 0.00 +0.179 C ATOM 46 C LIG 1 -7.608 -1.409 -0.316 0.00 0.00 +0.194 C ATOM 47 C LIG 1 -8.460 -0.155 -0.427 0.00 0.00 +0.196 C ATOM 48 C LIG 1 -8.786 0.113 1.045 0.00 0.00 +0.253 C ATOM 49 O LIG 1 -7.635 -0.323 1.812 0.00 0.00 -0.346 OA BRANCH 48 50 ATOM 50 N LIG 1 -9.040 1.512 1.327 0.00 0.00 -0.286 N ATOM 51 C LIG 1 -10.258 2.129 1.247 0.00 0.00 +0.165 A ATOM 52 C LIG 1 -10.004 3.459 1.550 0.00 0.00 +0.126 A ATOM 53 C LIG 1 -11.098 4.316 1.524 0.00 0.00 +0.144 A ATOM 54 N LIG 1 -12.325 3.825 1.212 0.00 0.00 -0.241 NA ATOM 55 C LIG 1 -12.424 2.505 0.940 0.00 0.00 +0.223 A ATOM 56 N LIG 1 -8.671 3.655 1.823 0.00 0.00 -0.232 NA ATOM 57 N LIG 1 -11.444 1.579 0.936 0.00 0.00 -0.216 NA ATOM 58 C LIG 1 -8.125 2.463 1.696 0.00 0.00 +0.203 A ENDBRANCH 48 50 BRANCH 47 59 ATOM 59 O LIG 1 -9.601 -0.340 -1.258 0.00 0.00 -0.385 OA ATOM 60 H LIG 1 -9.264 -0.606 -2.137 0.00 0.00 +0.210 HD ENDBRANCH 47 59 BRANCH 46 61 ATOM 61 O LIG 1 -8.450 -2.543 -0.090 0.00 0.00 -0.278 OA BRANCH 61 62 ATOM 62 P LIG 1 -8.730 -3.566 -1.284 0.00 0.00 +0.473 P ATOM 63 O LIG 1 -9.588 -4.739 -0.969 0.00 0.00 -0.228 OA BRANCH 62 64 ATOM 64 O LIG 1 -7.285 -3.975 -1.821 0.00 0.00 -0.303 OA ATOM 65 H LIG 1 -7.346 -4.760 -2.396 0.00 0.00 +0.222 HD ENDBRANCH 62 64 BRANCH 62 66 ATOM 66 O LIG 1 -9.302 -2.670 -2.475 0.00 0.00 -0.303 OA ATOM 67 H LIG 1 -10.269 -2.564 -2.365 0.00 0.00 +0.222 HD ENDBRANCH 62 66 ENDBRANCH 61 62 ENDBRANCH 46 61 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 39 43 ENDBRANCH 38 39 ENDBRANCH 1 38 TORSDOF 31