REMARK Name = BDB060640 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.271 -1.157 2.890 0.00 0.00 +0.121 A ATOM 2 C LIG 1 0.098 -0.589 3.401 0.00 0.00 +0.049 A ATOM 3 C LIG 1 -1.052 -0.490 2.616 0.00 0.00 +0.049 A ATOM 4 C LIG 1 -1.020 -0.951 1.303 0.00 0.00 +0.121 A ATOM 5 C LIG 1 0.122 -1.563 0.794 0.00 0.00 +0.049 A ATOM 6 C LIG 1 1.271 -1.663 1.589 0.00 0.00 +0.049 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 2.313 -1.158 3.768 0.00 0.00 -0.490 OA BRANCH 7 8 ATOM 8 C LIG 1 3.616 -1.537 3.324 0.00 0.00 +0.247 C BRANCH 8 9 ATOM 9 C LIG 1 4.402 -0.348 2.759 0.00 0.00 +0.145 C BRANCH 9 11 ATOM 10 C LIG 1 3.598 0.812 0.719 0.00 0.00 +0.213 C ATOM 11 N LIG 1 4.288 -0.214 1.319 0.00 0.00 -0.312 N ATOM 12 H LIG 1 4.993 -0.672 0.738 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 2.957 1.665 1.320 0.00 0.00 -0.276 OA BRANCH 10 14 ATOM 14 C LIG 1 3.725 0.822 -0.790 0.00 0.00 +0.102 C BRANCH 14 15 ATOM 15 C LIG 1 4.881 1.716 -1.230 0.00 0.00 +0.064 C BRANCH 15 21 ATOM 16 C LIG 1 7.804 -2.011 -0.005 0.00 0.00 +0.066 C ATOM 17 C LIG 1 7.685 -0.536 -0.276 0.00 0.00 +0.046 A ATOM 18 C LIG 1 8.790 0.321 -0.194 0.00 0.00 +0.008 A ATOM 19 C LIG 1 8.583 1.677 -0.469 0.00 0.00 +0.012 A ATOM 20 C LIG 1 7.312 2.134 -0.804 0.00 0.00 +0.024 A ATOM 21 C LIG 1 6.260 1.226 -0.845 0.00 0.00 +0.042 A ATOM 22 N LIG 1 6.434 -0.097 -0.590 0.00 0.00 -0.256 NA BRANCH 18 23 ATOM 23 C LIG 1 10.140 -0.138 0.179 0.00 0.00 +0.047 A ATOM 24 C LIG 1 11.024 -0.842 -0.680 0.00 0.00 +0.173 A ATOM 25 N LIG 1 12.240 -1.207 -0.158 0.00 0.00 -0.253 N ATOM 26 C LIG 1 12.869 -1.905 -1.145 0.00 0.00 +0.232 A ATOM 27 N LIG 1 12.113 -1.929 -2.220 0.00 0.00 -0.137 NA ATOM 28 C LIG 1 12.637 -0.890 1.145 0.00 0.00 +0.203 A ATOM 29 N LIG 1 11.815 -0.258 1.940 0.00 0.00 -0.223 NA ATOM 30 N LIG 1 10.945 -1.255 -1.927 0.00 0.00 -0.129 NA ATOM 31 C LIG 1 10.582 0.104 1.431 0.00 0.00 +0.126 A BRANCH 28 32 ATOM 32 N LIG 1 13.882 -1.267 1.602 0.00 0.00 -0.310 N ATOM 33 H LIG 1 13.769 -1.468 2.596 0.00 0.00 +0.149 HD BRANCH 32 34 ATOM 34 C LIG 1 14.962 -0.271 1.558 0.00 0.00 +0.143 C BRANCH 34 35 ATOM 35 C LIG 1 15.582 -0.187 0.198 0.00 0.00 +0.012 A ATOM 36 C LIG 1 15.212 0.763 -0.749 0.00 0.00 +0.005 A ATOM 37 C LIG 1 14.262 1.901 -0.663 0.00 0.00 +0.080 C ATOM 38 C LIG 1 14.150 2.239 -2.148 0.00 0.00 +0.234 C ATOM 39 O LIG 1 15.353 1.792 -2.816 0.00 0.00 -0.491 OA ATOM 40 C LIG 1 15.817 0.791 -2.002 0.00 0.00 +0.124 A ATOM 41 C LIG 1 16.805 -0.101 -2.368 0.00 0.00 +0.049 A ATOM 42 C LIG 1 17.187 -1.065 -1.437 0.00 0.00 +0.042 A ATOM 43 C LIG 1 16.578 -1.101 -0.176 0.00 0.00 +0.129 A ATOM 44 F LIG 1 16.977 -2.037 0.697 0.00 0.00 -0.205 F ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 28 32 ENDBRANCH 18 23 ENDBRANCH 15 21 ENDBRANCH 14 15 ENDBRANCH 10 14 ENDBRANCH 9 11 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 45 ATOM 45 O LIG 1 -2.132 -0.851 0.511 0.00 0.00 -0.483 OA BRANCH 45 46 ATOM 46 C LIG 1 -2.240 0.479 -0.006 0.00 0.00 +0.324 C BRANCH 46 47 ATOM 47 C LIG 1 -3.577 0.684 -0.721 0.00 0.00 +0.251 C ATOM 48 N LIG 1 -4.175 -0.475 -1.167 0.00 0.00 -0.301 N ATOM 49 H LIG 1 -3.903 -1.309 -0.647 0.00 0.00 +0.150 HD ATOM 50 O LIG 1 -4.049 1.802 -0.912 0.00 0.00 -0.272 OA BRANCH 48 51 ATOM 51 C LIG 1 -5.542 -0.451 -1.690 0.00 0.00 +0.165 C BRANCH 51 52 ATOM 52 C LIG 1 -6.476 -0.619 -0.461 0.00 0.00 +0.237 C ATOM 53 N LIG 1 -7.528 0.255 -0.315 0.00 0.00 -0.286 N ATOM 54 C LIG 1 -8.468 0.124 0.796 0.00 0.00 +0.164 C ATOM 55 C LIG 1 -9.043 1.529 0.962 0.00 0.00 +0.065 C ATOM 56 C LIG 1 -9.057 2.062 -0.470 0.00 0.00 +0.134 C ATOM 57 C LIG 1 -7.770 1.480 -1.061 0.00 0.00 +0.140 C ATOM 58 O LIG 1 -6.267 -1.510 0.372 0.00 0.00 -0.274 OA BRANCH 54 59 ATOM 59 C LIG 1 -9.590 -0.881 0.460 0.00 0.00 +0.234 C ATOM 60 N LIG 1 -10.392 -1.203 1.538 0.00 0.00 -0.310 N ATOM 61 H LIG 1 -10.278 -0.690 2.402 0.00 0.00 +0.149 HD ATOM 62 O LIG 1 -9.797 -1.304 -0.675 0.00 0.00 -0.274 OA BRANCH 60 63 ATOM 63 C LIG 1 -11.598 -1.981 1.373 0.00 0.00 +0.139 C BRANCH 63 64 ATOM 64 C LIG 1 -12.766 -1.090 1.035 0.00 0.00 -0.030 A ATOM 65 C LIG 1 -13.519 -0.474 2.042 0.00 0.00 +0.006 A ATOM 66 C LIG 1 -14.587 0.371 1.715 0.00 0.00 +0.009 A ATOM 67 C LIG 1 -14.922 0.621 0.376 0.00 0.00 -0.010 A ATOM 68 C LIG 1 -14.161 0.009 -0.628 0.00 0.00 +0.009 A ATOM 69 C LIG 1 -13.092 -0.833 -0.303 0.00 0.00 +0.006 A BRANCH 67 70 ATOM 70 C LIG 1 -16.037 1.506 0.018 0.00 0.00 +0.042 A ATOM 71 C LIG 1 -16.107 2.555 -0.892 0.00 0.00 +0.053 A ATOM 72 C LIG 1 -15.009 3.093 -1.736 0.00 0.00 +0.067 C ATOM 73 N LIG 1 -17.354 3.157 -1.004 0.00 0.00 -0.252 NA ATOM 74 C LIG 1 -18.204 2.573 -0.192 0.00 0.00 +0.156 A ATOM 75 S LIG 1 -17.583 1.292 0.752 0.00 0.00 -0.075 S ENDBRANCH 67 70 ENDBRANCH 63 64 ENDBRANCH 60 63 ENDBRANCH 54 59 BRANCH 56 76 ATOM 76 O LIG 1 -9.069 3.480 -0.454 0.00 0.00 -0.390 OA ATOM 77 H LIG 1 -9.025 3.788 -1.377 0.00 0.00 +0.210 HD ENDBRANCH 56 76 ENDBRANCH 51 52 BRANCH 51 78 ATOM 78 C LIG 1 -5.769 -1.530 -2.797 0.00 0.00 -0.011 C ATOM 79 C LIG 1 -5.543 -2.968 -2.292 0.00 0.00 +0.013 C ATOM 80 C LIG 1 -7.201 -1.431 -3.358 0.00 0.00 +0.013 C ATOM 81 C LIG 1 -4.791 -1.270 -3.964 0.00 0.00 +0.013 C ENDBRANCH 51 78 ENDBRANCH 48 51 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 4 45 TORSDOF 22