REMARK Name = BDB021107 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.648 -0.369 -3.520 0.00 0.00 +0.104 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 3.057 0.140 -2.886 0.00 0.00 +0.215 C ATOM 3 N LIG 1 1.969 0.192 -3.719 0.00 0.00 -0.315 N ATOM 4 H LIG 1 2.216 0.511 -4.649 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 4.125 0.577 -3.315 0.00 0.00 -0.276 OA BRANCH 2 6 ATOM 6 C LIG 1 2.846 -0.348 -1.460 0.00 0.00 +0.130 C BRANCH 6 14 ATOM 7 C LIG 1 8.429 -2.909 3.510 0.00 0.00 +0.052 C ATOM 8 C LIG 1 7.711 -2.420 2.292 0.00 0.00 -0.008 A ATOM 9 C LIG 1 7.223 -1.147 2.027 0.00 0.00 -0.029 A ATOM 10 C LIG 1 7.325 -0.006 2.995 0.00 0.00 +0.045 C ATOM 11 C LIG 1 6.613 -1.073 0.704 0.00 0.00 +0.035 A ATOM 12 C LIG 1 6.158 0.151 0.033 0.00 0.00 +0.076 C ATOM 13 N LIG 1 5.045 0.249 -0.597 0.00 0.00 -0.271 NA ATOM 14 C LIG 1 4.111 -0.860 -0.755 0.00 0.00 +0.183 C ATOM 15 C LIG 1 4.700 -2.038 -1.463 0.00 0.00 +0.163 A ATOM 16 N LIG 1 5.824 -2.705 -1.002 0.00 0.00 -0.275 N ATOM 17 C LIG 1 5.944 -3.788 -1.867 0.00 0.00 +0.135 A ATOM 18 C LIG 1 7.060 -4.763 -1.910 0.00 0.00 +0.088 C ATOM 19 N LIG 1 4.938 -3.791 -2.719 0.00 0.00 -0.134 NA ATOM 20 N LIG 1 4.160 -2.704 -2.464 0.00 0.00 -0.132 NA ATOM 21 C LIG 1 6.543 -2.336 0.142 0.00 0.00 +0.097 A ATOM 22 S LIG 1 7.368 -3.511 1.031 0.00 0.00 -0.075 S BRANCH 12 23 ATOM 23 C LIG 1 7.056 1.347 0.046 0.00 0.00 +0.001 A ATOM 24 C LIG 1 6.486 2.627 0.078 0.00 0.00 +0.011 A ATOM 25 C LIG 1 7.301 3.762 0.068 0.00 0.00 +0.019 A ATOM 26 C LIG 1 8.693 3.626 0.006 0.00 0.00 +0.052 A ATOM 27 C LIG 1 9.263 2.349 -0.049 0.00 0.00 +0.019 A ATOM 28 C LIG 1 8.449 1.212 -0.038 0.00 0.00 +0.011 A BRANCH 26 29 ATOM 29 C LIG 1 9.532 4.788 -0.008 0.00 0.00 +0.099 C ATOM 30 N LIG 1 10.223 5.721 -0.011 0.00 0.00 -0.191 NA ENDBRANCH 26 29 ENDBRANCH 12 23 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 31 ATOM 31 C LIG 1 -0.251 0.514 -2.655 0.00 0.00 +0.020 C BRANCH 31 32 ATOM 32 C LIG 1 -0.558 1.866 -3.311 0.00 0.00 +0.020 C BRANCH 32 33 ATOM 33 C LIG 1 -1.356 2.798 -2.400 0.00 0.00 +0.104 C BRANCH 33 34 ATOM 34 N LIG 1 -2.672 2.274 -2.090 0.00 0.00 -0.313 N ATOM 35 H LIG 1 -3.379 2.290 -2.814 0.00 0.00 +0.149 HD ATOM 36 C LIG 1 -2.942 1.639 -0.889 0.00 0.00 +0.251 C ATOM 37 O LIG 1 -2.114 1.542 0.015 0.00 0.00 -0.272 OA BRANCH 36 38 ATOM 38 C LIG 1 -4.366 1.080 -0.799 0.00 0.00 +0.324 C BRANCH 38 39 ATOM 39 O LIG 1 -4.535 0.225 0.330 0.00 0.00 -0.482 OA BRANCH 39 40 ATOM 40 C LIG 1 -5.340 0.785 1.271 0.00 0.00 +0.134 A ATOM 41 C LIG 1 -6.680 0.471 1.355 0.00 0.00 +0.091 A ATOM 42 C LIG 1 -7.535 -0.367 0.513 0.00 0.00 +0.258 C ATOM 43 N LIG 1 -8.772 -0.387 1.106 0.00 0.00 -0.222 N ATOM 44 C LIG 1 -8.822 0.455 2.182 0.00 0.00 +0.255 C ATOM 45 O LIG 1 -9.772 0.760 2.878 0.00 0.00 -0.270 OA ATOM 46 O LIG 1 -7.193 -0.900 -0.525 0.00 0.00 -0.269 OA ATOM 47 C LIG 1 -7.472 0.986 2.365 0.00 0.00 +0.053 A ATOM 48 C LIG 1 -6.976 1.843 3.331 0.00 0.00 +0.014 A ATOM 49 C LIG 1 -5.617 2.165 3.264 0.00 0.00 +0.004 A ATOM 50 C LIG 1 -4.801 1.631 2.247 0.00 0.00 +0.046 A BRANCH 43 51 ATOM 51 C LIG 1 -9.926 -1.016 0.479 0.00 0.00 +0.171 C ATOM 52 C LIG 1 -10.700 0.031 -0.332 0.00 0.00 +0.240 C ATOM 53 O LIG 1 -10.223 1.104 -0.698 0.00 0.00 -0.273 OA ATOM 54 N LIG 1 -11.982 -0.323 -0.686 0.00 0.00 -0.255 N ATOM 55 H LIG 1 -12.499 0.372 -1.210 0.00 0.00 +0.158 HD ATOM 56 C LIG 1 -12.736 -1.346 -0.167 0.00 0.00 +0.219 C ATOM 57 O LIG 1 -13.935 -1.442 -0.412 0.00 0.00 -0.275 OA ATOM 58 C LIG 1 -12.002 -2.366 0.675 0.00 0.00 +0.098 C ATOM 59 C LIG 1 -10.868 -1.715 1.454 0.00 0.00 +0.041 C ENDBRANCH 43 51 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 36 38 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 13