REMARK Name = BDB038619 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.047 0.246 0.565 0.00 0.00 -0.012 A ATOM 2 C LIG 1 2.663 0.454 0.563 0.00 0.00 +0.052 A ATOM 3 C LIG 1 1.839 -0.400 1.280 0.00 0.00 +0.129 A ATOM 4 N LIG 1 2.343 -1.454 1.968 0.00 0.00 -0.236 NA ATOM 5 C LIG 1 3.681 -1.665 1.992 0.00 0.00 +0.047 A ATOM 6 C LIG 1 4.552 -0.820 1.312 0.00 0.00 +0.032 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.446 -0.222 1.337 0.00 0.00 -0.248 N ATOM 8 C LIG 1 -0.295 0.845 0.849 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.051 1.867 0.286 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 -1.701 0.556 1.163 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -1.759 -0.655 1.844 0.00 0.00 -0.018 A ATOM 12 C LIG 1 -2.975 -1.164 2.261 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -4.130 -0.425 1.979 0.00 0.00 +0.005 A ATOM 14 C LIG 1 -4.068 0.814 1.294 0.00 0.00 -0.033 A ATOM 15 C LIG 1 -2.826 1.308 0.872 0.00 0.00 +0.018 A ATOM 16 C LIG 1 -0.383 -1.211 2.005 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 -5.338 1.578 0.998 0.00 0.00 +0.116 C BRANCH 17 18 ATOM 18 N LIG 1 -6.072 0.942 -0.095 0.00 0.00 -0.309 NA ATOM 19 H LIG 1 -5.458 0.924 -0.911 0.00 0.00 +0.122 HD BRANCH 18 20 ATOM 20 C LIG 1 -7.272 1.725 -0.444 0.00 0.00 +0.115 C BRANCH 20 21 ATOM 21 C LIG 1 -8.227 0.921 -1.366 0.00 0.00 +0.073 C ATOM 22 C LIG 1 -9.332 1.831 -1.905 0.00 0.00 +0.042 C ATOM 23 C LIG 1 -8.845 -0.277 -0.635 0.00 0.00 +0.042 C BRANCH 21 24 ATOM 24 O LIG 1 -7.489 0.427 -2.491 0.00 0.00 -0.388 OA ATOM 25 H LIG 1 -6.817 -0.173 -2.117 0.00 0.00 +0.210 HD ENDBRANCH 21 24 ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 3 7 BRANCH 1 27 ATOM 26 C LIG 1 5.002 1.142 -1.604 0.00 0.00 +0.028 A ATOM 27 C LIG 1 4.942 1.138 -0.190 0.00 0.00 -0.007 A ATOM 28 C LIG 1 5.748 2.050 0.518 0.00 0.00 +0.010 A ATOM 29 C LIG 1 6.579 2.953 -0.152 0.00 0.00 +0.019 A ATOM 30 C LIG 1 6.617 2.966 -1.548 0.00 0.00 +0.052 A ATOM 31 C LIG 1 5.829 2.065 -2.270 0.00 0.00 +0.031 A BRANCH 26 34 ATOM 32 C LIG 1 5.675 -1.831 -2.226 0.00 0.00 +0.152 C ATOM 33 N LIG 1 4.521 -1.095 -2.669 0.00 0.00 -0.317 N ATOM 34 C LIG 1 4.215 0.221 -2.418 0.00 0.00 +0.164 A ATOM 35 N LIG 1 3.108 0.515 -3.073 0.00 0.00 -0.129 NA ATOM 36 N LIG 1 2.673 -0.617 -3.725 0.00 0.00 -0.138 NA ATOM 37 C LIG 1 3.531 -1.575 -3.469 0.00 0.00 +0.225 A ENDBRANCH 26 34 BRANCH 30 38 ATOM 38 C LIG 1 7.463 3.897 -2.235 0.00 0.00 +0.099 C ATOM 39 N LIG 1 8.165 4.640 -2.784 0.00 0.00 -0.191 NA ENDBRANCH 30 38 ENDBRANCH 1 27 BRANCH 5 40 ATOM 40 C LIG 1 4.205 -2.832 2.794 0.00 0.00 +0.038 C ATOM 41 C LIG 1 3.558 -4.190 2.645 0.00 0.00 +0.010 C ATOM 42 C LIG 1 4.941 -3.964 2.113 0.00 0.00 +0.010 C ENDBRANCH 5 40 TORSDOF 10