REMARK Name = BDB054551 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.513 -3.783 -1.693 0.00 0.00 +0.067 C ATOM 2 C LIG 1 -0.502 -2.301 -1.449 0.00 0.00 +0.057 A ATOM 3 N LIG 1 -1.751 -1.714 -1.328 0.00 0.00 -0.232 NA ATOM 4 C LIG 1 -1.855 -0.424 -1.110 0.00 0.00 +0.167 A ATOM 5 C LIG 1 -0.632 0.361 -1.003 0.00 0.00 +0.179 A ATOM 6 N LIG 1 0.592 -0.246 -1.129 0.00 0.00 -0.295 N ATOM 7 C LIG 1 1.534 0.748 -0.983 0.00 0.00 +0.076 A ATOM 8 C LIG 1 0.797 1.902 -0.772 0.00 0.00 +0.140 A ATOM 9 N LIG 1 -0.553 1.657 -0.786 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 0.650 -1.608 -1.356 0.00 0.00 +0.116 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 3.083 0.679 -1.029 0.00 0.00 +0.038 A ATOM 12 C LIG 1 3.882 -0.417 -1.239 0.00 0.00 +0.118 A ATOM 13 N LIG 1 5.173 0.037 -1.189 0.00 0.00 -0.262 N ATOM 14 N LIG 1 5.264 1.363 -0.951 0.00 0.00 -0.179 NA ATOM 15 C LIG 1 3.988 1.750 -0.862 0.00 0.00 +0.144 A BRANCH 13 16 ATOM 16 C LIG 1 6.382 -0.744 -1.372 0.00 0.00 +0.239 C BRANCH 16 17 ATOM 17 C LIG 1 7.057 -1.068 -0.058 0.00 0.00 +0.235 C ATOM 18 N LIG 1 7.263 0.004 0.779 0.00 0.00 -0.310 N ATOM 19 H LIG 1 6.932 0.920 0.479 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 7.444 -2.207 0.201 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 C LIG 1 7.992 -0.095 2.019 0.00 0.00 +0.139 C BRANCH 21 22 ATOM 22 C LIG 1 9.412 0.377 1.839 0.00 0.00 -0.030 A ATOM 23 C LIG 1 10.398 -0.512 1.380 0.00 0.00 +0.008 A ATOM 24 C LIG 1 11.710 -0.075 1.189 0.00 0.00 +0.038 A ATOM 25 C LIG 1 12.034 1.250 1.449 0.00 0.00 +0.123 A ATOM 26 F LIG 1 13.293 1.670 1.264 0.00 0.00 -0.205 F ATOM 27 C LIG 1 11.072 2.149 1.894 0.00 0.00 +0.038 A ATOM 28 C LIG 1 9.759 1.715 2.086 0.00 0.00 +0.008 A ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 7 11 BRANCH 4 29 ATOM 29 N LIG 1 -3.066 0.235 -0.977 0.00 0.00 -0.290 N ATOM 30 H LIG 1 -2.932 1.231 -0.810 0.00 0.00 +0.154 HD BRANCH 29 31 ATOM 31 C LIG 1 -4.344 -0.224 -1.023 0.00 0.00 +0.091 A ATOM 32 S LIG 1 -4.860 -1.845 -1.270 0.00 0.00 +0.027 S ATOM 33 N LIG 1 -6.487 -1.551 -1.187 0.00 0.00 -0.212 NA ATOM 34 C LIG 1 -6.678 -0.249 -0.968 0.00 0.00 +0.066 A ATOM 35 C LIG 1 -5.486 0.543 -0.876 0.00 0.00 +0.057 A BRANCH 34 36 ATOM 36 C LIG 1 -8.088 0.272 -0.852 0.00 0.00 +0.140 C BRANCH 36 37 ATOM 37 N LIG 1 -8.280 1.008 0.415 0.00 0.00 -0.297 NA ATOM 38 C LIG 1 -8.254 0.129 1.598 0.00 0.00 +0.085 C ATOM 39 C LIG 1 -9.490 -0.762 1.752 0.00 0.00 +0.015 C ATOM 40 C LIG 1 -10.774 0.058 1.711 0.00 0.00 +0.002 C ATOM 41 C LIG 1 -10.799 0.971 0.490 0.00 0.00 +0.015 C ATOM 42 C LIG 1 -9.517 1.802 0.393 0.00 0.00 +0.085 C ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 29 31 ENDBRANCH 4 29 TORSDOF 9