REMARK Name = BDB064420 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.404 -1.295 0.365 0.00 0.00 -0.269 N ATOM 2 C LIG 1 -1.231 -0.427 1.112 0.00 0.00 +0.240 C ATOM 3 O LIG 1 -1.752 -0.753 2.188 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 -1.499 1.002 0.557 0.00 0.00 +0.162 C ATOM 5 N LIG 1 -2.612 1.650 1.269 0.00 0.00 -0.288 N ATOM 6 C LIG 1 -3.908 1.237 1.048 0.00 0.00 +0.237 C ATOM 7 O LIG 1 -4.163 0.384 0.189 0.00 0.00 -0.274 OA ATOM 8 C LIG 1 -2.187 2.870 1.930 0.00 0.00 +0.109 C ATOM 9 C LIG 1 -0.928 3.264 1.182 0.00 0.00 +0.021 C ATOM 10 C LIG 1 -0.304 1.925 0.818 0.00 0.00 +0.033 C BRANCH 6 11 ATOM 11 C LIG 1 -5.045 1.828 1.927 0.00 0.00 +0.165 C BRANCH 11 12 ATOM 12 C LIG 1 -5.350 0.988 3.210 0.00 0.00 -0.011 C ATOM 13 C LIG 1 -6.623 1.534 3.896 0.00 0.00 +0.013 C ATOM 14 C LIG 1 -4.197 1.112 4.223 0.00 0.00 +0.013 C ATOM 15 C LIG 1 -5.572 -0.505 2.903 0.00 0.00 +0.013 C ENDBRANCH 11 12 BRANCH 11 16 ATOM 16 N LIG 1 -6.215 1.912 1.044 0.00 0.00 -0.299 N ATOM 17 H LIG 1 -6.513 1.027 0.654 0.00 0.00 +0.150 HD ATOM 18 C LIG 1 -6.387 3.010 0.218 0.00 0.00 +0.251 C ATOM 19 O LIG 1 -5.634 3.981 0.290 0.00 0.00 -0.270 OA BRANCH 18 20 ATOM 20 C LIG 1 -7.497 2.901 -0.720 0.00 0.00 +0.075 A ATOM 21 S LIG 1 -7.676 4.087 -1.940 0.00 0.00 -0.084 S ATOM 22 C LIG 1 -9.109 3.367 -2.561 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -9.447 2.214 -1.854 0.00 0.00 -0.010 A ATOM 24 C LIG 1 -10.606 1.501 -2.246 0.00 0.00 +0.019 A ATOM 25 C LIG 1 -11.394 1.943 -3.323 0.00 0.00 +0.033 A ATOM 26 C LIG 1 -11.029 3.105 -4.002 0.00 0.00 +0.011 A ATOM 27 C LIG 1 -9.890 3.826 -3.638 0.00 0.00 +0.016 A ATOM 28 C LIG 1 -8.512 1.965 -0.792 0.00 0.00 +0.029 A BRANCH 25 29 ATOM 29 C LIG 1 -12.641 1.191 -3.708 0.00 0.00 +0.371 C ATOM 30 F LIG 1 -13.010 1.364 -5.009 0.00 0.00 -0.187 F ATOM 31 F LIG 1 -12.549 -0.157 -3.515 0.00 0.00 -0.187 F BRANCH 29 32 ATOM 32 P LIG 1 -14.163 1.583 -2.817 0.00 0.00 +0.401 P ATOM 33 O LIG 1 -14.212 1.377 -1.332 0.00 0.00 -0.252 OA BRANCH 32 34 ATOM 34 O LIG 1 -14.566 3.107 -3.163 0.00 0.00 -0.320 OA ATOM 35 H LIG 1 -15.238 3.463 -2.551 0.00 0.00 +0.220 HD ENDBRANCH 32 34 BRANCH 32 36 ATOM 36 O LIG 1 -15.398 0.816 -3.517 0.00 0.00 -0.320 OA ATOM 37 H LIG 1 -16.197 0.794 -2.961 0.00 0.00 +0.220 HD ENDBRANCH 32 36 ENDBRANCH 29 32 ENDBRANCH 25 29 ENDBRANCH 18 20 ENDBRANCH 11 16 ENDBRANCH 6 11 ENDBRANCH 2 4 BRANCH 1 38 ATOM 38 C LIG 1 -0.106 -2.612 0.878 0.00 0.00 +0.036 A ATOM 39 C LIG 1 0.023 -3.715 0.023 0.00 0.00 +0.024 A ATOM 40 C LIG 1 0.375 -4.979 0.516 0.00 0.00 +0.012 A ATOM 41 C LIG 1 0.608 -5.192 1.882 0.00 0.00 +0.007 A ATOM 42 C LIG 1 0.468 -4.093 2.738 0.00 0.00 +0.012 A ATOM 43 C LIG 1 0.115 -2.829 2.243 0.00 0.00 +0.024 A BRANCH 41 44 ATOM 44 C LIG 1 1.000 -6.542 2.337 0.00 0.00 +0.108 A ATOM 45 S LIG 1 0.978 -6.990 4.005 0.00 0.00 -0.076 S ATOM 46 C LIG 1 1.515 -8.562 3.598 0.00 0.00 +0.067 A ATOM 47 C LIG 1 1.673 -8.657 2.235 0.00 0.00 +0.119 A ATOM 48 N LIG 1 1.375 -7.513 1.522 0.00 0.00 -0.247 NA ENDBRANCH 41 44 ENDBRANCH 1 38 BRANCH 1 49 ATOM 49 C LIG 1 0.262 -0.914 -0.902 0.00 0.00 +0.123 C BRANCH 49 50 ATOM 50 C LIG 1 1.718 -0.471 -0.724 0.00 0.00 +0.115 C BRANCH 50 53 ATOM 51 C LIG 1 3.832 -3.657 -0.915 0.00 0.00 +0.132 C ATOM 52 N LIG 1 3.020 -2.522 -1.341 0.00 0.00 -0.304 N ATOM 53 C LIG 1 2.661 -1.602 -0.366 0.00 0.00 +0.217 C ATOM 54 O LIG 1 3.071 -1.680 0.796 0.00 0.00 -0.276 OA BRANCH 52 55 ATOM 55 C LIG 1 2.825 -2.360 -2.782 0.00 0.00 +0.108 C BRANCH 55 56 ATOM 56 C LIG 1 4.102 -2.041 -3.573 0.00 0.00 +0.032 C BRANCH 56 57 ATOM 57 C LIG 1 4.586 -0.597 -3.449 0.00 0.00 +0.090 C BRANCH 57 58 ATOM 58 C LIG 1 5.298 -0.326 -2.194 0.00 0.00 -0.097 C ATOM 59 C LIG 1 5.890 -0.074 -1.179 0.00 0.00 -0.066 C BRANCH 59 60 ATOM 60 C LIG 1 6.592 0.253 0.023 0.00 0.00 +0.030 A ATOM 61 C LIG 1 7.931 0.603 0.008 0.00 0.00 -0.003 A ATOM 62 C LIG 1 8.896 0.675 -1.126 0.00 0.00 +0.146 C ATOM 63 N LIG 1 10.106 1.175 -0.488 0.00 0.00 -0.282 N ATOM 64 C LIG 1 9.970 1.273 0.885 0.00 0.00 +0.248 C ATOM 65 O LIG 1 10.819 1.548 1.709 0.00 0.00 -0.270 OA ATOM 66 C LIG 1 8.576 0.942 1.198 0.00 0.00 +0.043 A ATOM 67 C LIG 1 7.946 0.935 2.428 0.00 0.00 +0.013 A ATOM 68 C LIG 1 6.600 0.576 2.451 0.00 0.00 +0.002 A ATOM 69 C LIG 1 5.928 0.242 1.258 0.00 0.00 +0.017 A BRANCH 63 70 ATOM 70 C LIG 1 11.359 1.300 -1.225 0.00 0.00 +0.163 C ATOM 71 C LIG 1 12.327 0.191 -0.812 0.00 0.00 +0.240 C ATOM 72 O LIG 1 12.067 -1.003 -0.971 0.00 0.00 -0.273 OA ATOM 73 N LIG 1 13.486 0.577 -0.187 0.00 0.00 -0.255 N ATOM 74 H LIG 1 14.080 -0.176 0.130 0.00 0.00 +0.158 HD ATOM 75 C LIG 1 13.801 1.810 0.321 0.00 0.00 +0.219 C ATOM 76 O LIG 1 14.790 1.953 1.036 0.00 0.00 -0.275 OA ATOM 77 C LIG 1 12.876 2.957 -0.004 0.00 0.00 +0.098 C ATOM 78 C LIG 1 11.996 2.687 -1.211 0.00 0.00 +0.041 C ENDBRANCH 63 70 ENDBRANCH 59 60 ENDBRANCH 57 58 ENDBRANCH 56 57 ENDBRANCH 55 56 ENDBRANCH 52 55 ENDBRANCH 50 53 ENDBRANCH 49 50 ENDBRANCH 1 49 TORSDOF 20