REMARK Name = BDB043662 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.199 -1.542 0.897 0.00 0.00 -0.309 N ATOM 2 H LIG 1 -0.518 -1.271 1.825 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -1.175 -1.696 -0.068 0.00 0.00 +0.224 C ATOM 4 O LIG 1 -0.945 -1.595 -1.272 0.00 0.00 -0.275 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.577 -2.018 0.444 0.00 0.00 +0.147 C BRANCH 5 6 ATOM 6 C LIG 1 -2.991 -0.883 1.323 0.00 0.00 +0.150 A ATOM 7 N LIG 1 -3.567 0.281 0.874 0.00 0.00 -0.282 N ATOM 8 C LIG 1 -3.724 1.053 1.989 0.00 0.00 +0.183 A ATOM 9 C LIG 1 -4.339 2.344 1.857 0.00 0.00 +0.086 A ATOM 10 N LIG 1 -4.743 2.776 0.688 0.00 0.00 -0.246 NA ATOM 11 C LIG 1 -4.545 1.972 -0.433 0.00 0.00 +0.089 A ATOM 12 N LIG 1 -3.280 0.429 3.053 0.00 0.00 -0.128 NA ATOM 13 C LIG 1 -3.976 0.748 -0.362 0.00 0.00 +0.123 A ATOM 14 N LIG 1 -2.798 -0.792 2.630 0.00 0.00 -0.133 NA BRANCH 11 15 ATOM 15 C LIG 1 -5.030 2.490 -1.733 0.00 0.00 +0.020 A ATOM 16 C LIG 1 -6.210 3.234 -1.798 0.00 0.00 +0.120 A ATOM 17 N LIG 1 -6.753 3.729 -2.943 0.00 0.00 -0.263 NA ATOM 18 C LIG 1 -6.064 3.511 -4.080 0.00 0.00 +0.111 A ATOM 19 C LIG 1 -4.876 2.802 -4.133 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -4.358 2.282 -2.946 0.00 0.00 +0.013 A ENDBRANCH 11 15 BRANCH 9 21 ATOM 21 C LIG 1 -4.507 3.216 3.079 0.00 0.00 +0.059 C BRANCH 21 22 ATOM 22 C LIG 1 -3.363 4.222 3.169 0.00 0.00 +0.003 C ATOM 23 C LIG 1 -3.515 5.131 4.377 0.00 0.00 +0.004 C ENDBRANCH 21 22 ENDBRANCH 9 21 ENDBRANCH 5 6 BRANCH 5 24 ATOM 24 C LIG 1 -2.622 -3.365 1.183 0.00 0.00 +0.057 C BRANCH 24 25 ATOM 25 C LIG 1 -2.694 -4.545 0.245 0.00 0.00 -0.028 A ATOM 26 C LIG 1 -1.583 -4.992 -0.464 0.00 0.00 +0.114 A ATOM 27 N LIG 1 -1.597 -6.041 -1.317 0.00 0.00 -0.263 NA ATOM 28 C LIG 1 -2.776 -6.674 -1.486 0.00 0.00 +0.111 A ATOM 29 C LIG 1 -3.940 -6.311 -0.833 0.00 0.00 +0.020 A ATOM 30 C LIG 1 -3.895 -5.233 0.046 0.00 0.00 +0.006 A ENDBRANCH 24 25 ENDBRANCH 5 24 ENDBRANCH 3 5 BRANCH 1 31 ATOM 31 C LIG 1 1.176 -1.161 0.550 0.00 0.00 +0.102 C BRANCH 31 32 ATOM 32 C LIG 1 2.120 -1.473 1.740 0.00 0.00 +0.028 C BRANCH 32 33 ATOM 33 C LIG 1 2.448 -2.958 2.029 0.00 0.00 -0.009 C ATOM 34 C LIG 1 3.255 -3.626 0.900 0.00 0.00 +0.003 C ATOM 35 C LIG 1 3.178 -5.157 0.916 0.00 0.00 +0.000 C ATOM 36 C LIG 1 2.945 -5.708 2.316 0.00 0.00 +0.000 C ATOM 37 C LIG 1 1.638 -5.193 2.922 0.00 0.00 +0.000 C ATOM 38 C LIG 1 1.233 -3.807 2.408 0.00 0.00 +0.003 C ENDBRANCH 32 33 ENDBRANCH 31 32 BRANCH 31 39 ATOM 39 C LIG 1 1.213 0.346 0.137 0.00 0.00 +0.135 C BRANCH 39 40 ATOM 40 O LIG 1 0.920 1.171 1.278 0.00 0.00 -0.390 OA ATOM 41 H LIG 1 1.683 1.146 1.879 0.00 0.00 +0.210 HD ENDBRANCH 39 40 BRANCH 39 42 ATOM 42 C LIG 1 2.550 0.803 -0.481 0.00 0.00 +0.046 C BRANCH 42 43 ATOM 43 C LIG 1 2.467 1.094 -2.000 0.00 0.00 +0.080 C BRANCH 43 46 ATOM 44 N LIG 1 3.792 3.141 -1.976 0.00 0.00 -0.315 N ATOM 45 H LIG 1 2.920 3.583 -1.713 0.00 0.00 +0.149 HD ATOM 46 C LIG 1 3.746 1.832 -2.419 0.00 0.00 +0.216 C ATOM 47 O LIG 1 4.667 1.310 -3.038 0.00 0.00 -0.276 OA BRANCH 44 48 ATOM 48 C LIG 1 4.907 4.000 -2.329 0.00 0.00 +0.104 C BRANCH 48 49 ATOM 49 C LIG 1 4.987 5.238 -1.441 0.00 0.00 +0.018 C BRANCH 49 51 ATOM 50 C LIG 1 5.450 6.144 0.870 0.00 0.00 +0.004 C ATOM 51 C LIG 1 5.277 4.891 0.023 0.00 0.00 -0.002 C ENDBRANCH 49 51 ENDBRANCH 48 49 ENDBRANCH 44 48 ENDBRANCH 43 46 BRANCH 43 52 ATOM 52 C LIG 1 2.139 -0.150 -2.871 0.00 0.00 -0.005 C ATOM 53 C LIG 1 1.889 0.243 -4.332 0.00 0.00 +0.008 C ATOM 54 C LIG 1 3.158 -1.291 -2.807 0.00 0.00 +0.008 C ENDBRANCH 43 52 ENDBRANCH 42 43 ENDBRANCH 39 42 ENDBRANCH 31 39 ENDBRANCH 1 31 TORSDOF 19