REMARK Name = BDB043753 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.680 -0.424 -1.879 0.00 0.00 +0.230 C ATOM 2 N LIG 1 -1.796 0.444 -1.265 0.00 0.00 -0.256 N ATOM 3 H LIG 1 -2.006 0.703 -0.304 0.00 0.00 +0.157 HD ATOM 4 C LIG 1 -0.543 0.788 -1.740 0.00 0.00 +0.222 C ATOM 5 O LIG 1 -0.156 0.661 -2.897 0.00 0.00 -0.275 OA ATOM 6 O LIG 1 -2.573 -0.836 -3.033 0.00 0.00 -0.275 OA ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 0.307 1.462 -0.683 0.00 0.00 +0.129 C BRANCH 7 8 ATOM 8 C LIG 1 1.801 1.544 -1.011 0.00 0.00 +0.143 C BRANCH 8 9 ATOM 9 O LIG 1 2.040 2.137 -2.294 0.00 0.00 -0.389 OA ATOM 10 H LIG 1 1.460 1.674 -2.938 0.00 0.00 +0.210 HD ENDBRANCH 8 9 BRANCH 8 11 ATOM 11 C LIG 1 2.608 0.219 -0.847 0.00 0.00 +0.102 C BRANCH 11 12 ATOM 12 N LIG 1 4.037 0.553 -0.827 0.00 0.00 -0.309 N ATOM 13 H LIG 1 4.396 0.913 -1.698 0.00 0.00 +0.149 HD ATOM 14 C LIG 1 4.660 0.965 0.325 0.00 0.00 +0.230 C ATOM 15 O LIG 1 4.058 1.035 1.399 0.00 0.00 -0.274 OA BRANCH 14 16 ATOM 16 C LIG 1 6.159 1.376 0.202 0.00 0.00 +0.141 C BRANCH 16 17 ATOM 17 N LIG 1 6.795 1.217 1.546 0.00 0.00 -0.300 NA ATOM 18 H LIG 1 6.136 1.626 2.220 0.00 0.00 +0.123 HD BRANCH 17 19 ATOM 19 C LIG 1 6.967 -0.190 1.961 0.00 0.00 +0.137 C BRANCH 19 20 ATOM 20 C LIG 1 7.493 -0.309 3.382 0.00 0.00 +0.055 A ATOM 21 N LIG 1 6.771 -1.056 4.257 0.00 0.00 -0.259 NA ATOM 22 C LIG 1 7.244 -1.168 5.517 0.00 0.00 +0.111 A ATOM 23 C LIG 1 8.412 -0.571 5.960 0.00 0.00 +0.020 A ATOM 24 C LIG 1 9.146 0.184 5.054 0.00 0.00 +0.003 A ATOM 25 C LIG 1 8.686 0.316 3.747 0.00 0.00 +0.024 A ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 16 17 BRANCH 16 26 ATOM 26 C LIG 1 6.981 0.648 -0.886 0.00 0.00 +0.031 C BRANCH 26 27 ATOM 27 C LIG 1 7.057 1.244 -2.320 0.00 0.00 -0.015 C ATOM 28 C LIG 1 6.500 0.280 -3.373 0.00 0.00 +0.007 C ATOM 29 C LIG 1 6.481 2.645 -2.509 0.00 0.00 +0.007 C ENDBRANCH 26 27 ENDBRANCH 16 26 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 30 ATOM 30 C LIG 1 2.354 -0.834 -1.944 0.00 0.00 +0.028 C BRANCH 30 31 ATOM 31 C LIG 1 3.285 -2.069 -1.910 0.00 0.00 -0.009 C ATOM 32 C LIG 1 2.985 -2.978 -3.121 0.00 0.00 +0.003 C ATOM 33 C LIG 1 3.429 -4.431 -2.931 0.00 0.00 +0.000 C ATOM 34 C LIG 1 4.590 -4.552 -1.955 0.00 0.00 +0.000 C ATOM 35 C LIG 1 4.226 -4.008 -0.574 0.00 0.00 +0.000 C ATOM 36 C LIG 1 3.198 -2.872 -0.609 0.00 0.00 +0.003 C ENDBRANCH 30 31 ENDBRANCH 11 30 ENDBRANCH 8 11 ENDBRANCH 7 8 ENDBRANCH 4 7 BRANCH 1 37 ATOM 37 C LIG 1 -3.821 -0.951 -1.002 0.00 0.00 +0.148 C BRANCH 37 41 ATOM 38 C LIG 1 -7.131 1.911 1.251 0.00 0.00 +0.087 A ATOM 39 C LIG 1 -5.838 1.416 0.871 0.00 0.00 +0.183 A ATOM 40 N LIG 1 -5.760 0.355 0.014 0.00 0.00 -0.282 N ATOM 41 C LIG 1 -4.412 0.132 -0.154 0.00 0.00 +0.150 A ATOM 42 N LIG 1 -3.742 1.009 0.578 0.00 0.00 -0.133 NA ATOM 43 C LIG 1 -6.912 -0.239 -0.463 0.00 0.00 +0.122 A ATOM 44 C LIG 1 -8.104 0.255 -0.060 0.00 0.00 +0.088 A ATOM 45 N LIG 1 -4.643 1.822 1.222 0.00 0.00 -0.128 NA ATOM 46 N LIG 1 -8.220 1.348 0.794 0.00 0.00 -0.246 NA BRANCH 44 47 ATOM 47 C LIG 1 -9.356 -0.349 -0.569 0.00 0.00 +0.002 A ATOM 48 C LIG 1 -10.395 0.481 -1.016 0.00 0.00 +0.010 A ATOM 49 C LIG 1 -11.588 -0.062 -1.498 0.00 0.00 +0.001 A ATOM 50 C LIG 1 -11.760 -1.444 -1.534 0.00 0.00 +0.000 A ATOM 51 C LIG 1 -10.745 -2.282 -1.080 0.00 0.00 +0.001 A ATOM 52 C LIG 1 -9.551 -1.739 -0.596 0.00 0.00 +0.010 A ENDBRANCH 44 47 BRANCH 38 53 ATOM 53 C LIG 1 -7.229 3.105 2.174 0.00 0.00 +0.062 C BRANCH 53 55 ATOM 54 C LIG 1 -6.822 5.570 2.431 0.00 0.00 +0.007 C ATOM 55 C LIG 1 -7.013 4.431 1.428 0.00 0.00 -0.011 C ATOM 56 C LIG 1 -8.183 4.751 0.494 0.00 0.00 +0.007 C ENDBRANCH 53 55 ENDBRANCH 38 53 ENDBRANCH 37 41 BRANCH 37 57 ATOM 57 C LIG 1 -3.390 -2.184 -0.183 0.00 0.00 +0.057 C BRANCH 57 58 ATOM 58 C LIG 1 -2.182 -2.000 0.699 0.00 0.00 -0.028 A ATOM 59 C LIG 1 -0.906 -2.304 0.231 0.00 0.00 +0.114 A ATOM 60 N LIG 1 0.227 -2.074 0.927 0.00 0.00 -0.263 NA ATOM 61 C LIG 1 0.094 -1.563 2.170 0.00 0.00 +0.111 A ATOM 62 C LIG 1 -1.128 -1.253 2.738 0.00 0.00 +0.020 A ATOM 63 C LIG 1 -2.281 -1.474 1.989 0.00 0.00 +0.006 A ENDBRANCH 57 58 ENDBRANCH 37 57 ENDBRANCH 1 37 TORSDOF 20