REMARK Name = BDB063623 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.385 0.584 0.838 0.00 0.00 +0.018 A ATOM 2 C LIG 1 -0.446 1.484 1.348 0.00 0.00 +0.121 A ATOM 3 N LIG 1 0.839 1.595 0.932 0.00 0.00 -0.250 NA ATOM 4 C LIG 1 1.233 0.770 -0.069 0.00 0.00 +0.125 A ATOM 5 C LIG 1 0.390 -0.167 -0.653 0.00 0.00 +0.033 A ATOM 6 C LIG 1 -0.926 -0.251 -0.192 0.00 0.00 +0.014 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -6.834 0.369 2.457 0.00 0.00 +0.012 A ATOM 8 C LIG 1 -5.468 0.395 2.068 0.00 0.00 +0.009 A ATOM 9 C LIG 1 -4.495 0.772 3.014 0.00 0.00 -0.014 A ATOM 10 C LIG 1 -3.146 0.829 2.631 0.00 0.00 +0.037 A ATOM 11 C LIG 1 -2.775 0.518 1.323 0.00 0.00 +0.073 A ATOM 12 N LIG 1 -3.692 0.134 0.405 0.00 0.00 -0.254 NA ATOM 13 C LIG 1 -4.890 1.093 4.325 0.00 0.00 +0.008 A ATOM 14 C LIG 1 -6.232 1.047 4.702 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -4.991 0.075 0.790 0.00 0.00 +0.120 A ATOM 16 C LIG 1 -7.203 0.690 3.771 0.00 0.00 +0.011 A BRANCH 7 22 ATOM 17 C LIG 1 -9.649 5.147 1.039 0.00 0.00 +0.109 C ATOM 18 C LIG 1 -10.155 4.296 -0.100 0.00 0.00 +0.213 C ATOM 19 N LIG 1 -9.763 2.962 -0.118 0.00 0.00 -0.297 N ATOM 20 C LIG 1 -8.685 2.450 0.754 0.00 0.00 +0.146 C ATOM 21 C LIG 1 -8.688 0.963 0.774 0.00 0.00 +0.018 A ATOM 22 C LIG 1 -7.889 0.053 1.506 0.00 0.00 +0.098 A ATOM 23 N LIG 1 -8.200 -1.214 1.201 0.00 0.00 -0.170 NA ATOM 24 N LIG 1 -9.206 -1.125 0.302 0.00 0.00 -0.264 N ATOM 25 C LIG 1 -9.510 0.170 0.001 0.00 0.00 +0.046 A ATOM 26 C LIG 1 -10.516 0.709 -0.948 0.00 0.00 +0.074 C ATOM 27 C LIG 1 -10.124 2.159 -1.305 0.00 0.00 +0.114 C ATOM 28 O LIG 1 -10.895 4.787 -0.953 0.00 0.00 -0.276 OA BRANCH 24 29 ATOM 29 C LIG 1 -9.777 -2.362 -0.218 0.00 0.00 +0.112 C ATOM 30 C LIG 1 -11.296 -2.447 -0.066 0.00 0.00 +0.055 C ATOM 31 C LIG 1 -11.795 -3.814 -0.527 0.00 0.00 +0.162 C ATOM 32 O LIG 1 -10.958 -4.420 -1.514 0.00 0.00 -0.380 OA ATOM 33 C LIG 1 -10.369 -3.480 -2.404 0.00 0.00 +0.162 C ATOM 34 C LIG 1 -9.337 -2.642 -1.662 0.00 0.00 +0.055 C ENDBRANCH 24 29 ENDBRANCH 7 22 ENDBRANCH 1 11 BRANCH 4 35 ATOM 35 C LIG 1 2.649 0.930 -0.540 0.00 0.00 +0.262 C ATOM 36 N LIG 1 2.842 0.824 -1.910 0.00 0.00 -0.310 N ATOM 37 H LIG 1 2.034 0.788 -2.517 0.00 0.00 +0.149 HD ATOM 38 O LIG 1 3.558 1.152 0.252 0.00 0.00 -0.269 OA BRANCH 36 39 ATOM 39 C LIG 1 4.129 1.077 -2.529 0.00 0.00 +0.104 C BRANCH 39 40 ATOM 40 C LIG 1 4.892 -0.212 -2.840 0.00 0.00 +0.019 C BRANCH 40 41 ATOM 41 C LIG 1 5.432 -0.961 -1.617 0.00 0.00 +0.002 C BRANCH 41 42 ATOM 42 C LIG 1 6.541 -0.198 -0.888 0.00 0.00 +0.005 C BRANCH 42 43 ATOM 43 C LIG 1 7.060 -0.987 0.316 0.00 0.00 +0.035 C BRANCH 43 44 ATOM 44 C LIG 1 8.137 -0.229 1.048 0.00 0.00 -0.042 A ATOM 45 C LIG 1 9.486 -0.372 0.745 0.00 0.00 -0.015 A ATOM 46 C LIG 1 10.160 -1.225 -0.279 0.00 0.00 +0.145 C ATOM 47 N LIG 1 11.574 -0.970 -0.044 0.00 0.00 -0.282 N ATOM 48 C LIG 1 11.765 0.043 0.885 0.00 0.00 +0.248 C ATOM 49 O LIG 1 12.805 0.587 1.203 0.00 0.00 -0.270 OA ATOM 50 C LIG 1 10.444 0.382 1.424 0.00 0.00 +0.042 A ATOM 51 C LIG 1 10.124 1.297 2.409 0.00 0.00 +0.013 A ATOM 52 C LIG 1 8.775 1.453 2.721 0.00 0.00 +0.001 A ATOM 53 C LIG 1 7.793 0.702 2.047 0.00 0.00 +0.004 A BRANCH 47 54 ATOM 54 C LIG 1 12.594 -1.424 -0.984 0.00 0.00 +0.163 C ATOM 55 C LIG 1 12.814 -0.392 -2.103 0.00 0.00 +0.240 C ATOM 56 O LIG 1 11.927 0.344 -2.534 0.00 0.00 -0.273 OA ATOM 57 N LIG 1 14.052 -0.405 -2.704 0.00 0.00 -0.255 N ATOM 58 H LIG 1 14.187 0.265 -3.449 0.00 0.00 +0.158 HD ATOM 59 C LIG 1 15.101 -1.255 -2.459 0.00 0.00 +0.219 C ATOM 60 O LIG 1 16.121 -1.216 -3.142 0.00 0.00 -0.275 OA ATOM 61 C LIG 1 14.894 -2.291 -1.379 0.00 0.00 +0.098 C ATOM 62 C LIG 1 13.922 -1.793 -0.321 0.00 0.00 +0.041 C ENDBRANCH 47 54 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 4 35 TORSDOF 11