REMARK Name = BDB006290 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.244 0.842 0.644 0.00 0.00 -0.229 N ATOM 2 C LIG 1 0.376 -0.275 0.676 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -0.891 0.275 0.676 0.00 0.00 +0.031 A ATOM 4 C LIG 1 -2.338 -0.048 0.739 0.00 0.00 +0.146 C ATOM 5 N LIG 1 -2.943 1.297 0.917 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -1.974 2.324 1.043 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -2.129 3.493 1.354 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.711 1.640 0.856 0.00 0.00 +0.154 A ATOM 9 N LIG 1 0.562 1.997 0.936 0.00 0.00 -0.161 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.311 1.518 0.970 0.00 0.00 +0.104 A ATOM 11 C LIG 1 -4.891 2.776 0.343 0.00 0.00 +0.270 A ATOM 12 O LIG 1 -4.249 3.517 -0.393 0.00 0.00 -0.266 OA ATOM 13 N LIG 1 -6.235 2.993 0.556 0.00 0.00 -0.326 N ATOM 14 H LIG 1 -6.606 3.843 0.145 0.00 0.00 +0.168 HD ATOM 15 C LIG 1 -7.075 2.083 1.144 0.00 0.00 +0.106 A ATOM 16 C LIG 1 -6.596 0.914 1.587 0.00 0.00 +0.059 A ATOM 17 CL LIG 1 -7.627 -0.262 2.301 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 -5.181 0.632 1.495 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 1 20 ATOM 19 C LIG 1 3.397 0.116 -0.345 0.00 0.00 +0.245 A ATOM 20 C LIG 1 2.639 0.933 0.456 0.00 0.00 +0.145 A ATOM 21 C LIG 1 3.341 1.953 1.055 0.00 0.00 +0.147 A ATOM 22 N LIG 1 4.680 2.101 0.954 0.00 0.00 -0.220 NA ATOM 23 C LIG 1 5.356 1.221 0.202 0.00 0.00 +0.220 A ATOM 24 N LIG 1 4.738 0.230 -0.459 0.00 0.00 -0.178 NA BRANCH 23 25 ATOM 25 N LIG 1 6.738 1.359 0.073 0.00 0.00 -0.306 N ATOM 26 C LIG 1 7.436 0.149 -0.325 0.00 0.00 +0.132 C ATOM 27 C LIG 1 7.364 2.174 1.102 0.00 0.00 +0.132 C ENDBRANCH 23 25 BRANCH 19 29 ATOM 28 C LIG 1 3.643 -1.498 -2.039 0.00 0.00 +0.279 C ATOM 29 O LIG 1 2.765 -0.796 -1.163 0.00 0.00 -0.478 OA ENDBRANCH 19 29 ENDBRANCH 1 20 BRANCH 4 30 ATOM 30 C LIG 1 -2.729 -0.704 -0.571 0.00 0.00 -0.022 A ATOM 31 C LIG 1 -2.576 -0.059 -1.813 0.00 0.00 +0.007 A ATOM 32 C LIG 1 -2.973 -0.683 -2.999 0.00 0.00 +0.019 A ATOM 33 C LIG 1 -3.540 -1.958 -2.966 0.00 0.00 +0.052 A ATOM 34 C LIG 1 -3.713 -2.605 -1.740 0.00 0.00 +0.019 A ATOM 35 C LIG 1 -3.315 -1.981 -0.553 0.00 0.00 +0.007 A BRANCH 33 36 ATOM 36 C LIG 1 -3.947 -2.600 -4.182 0.00 0.00 +0.099 C ATOM 37 N LIG 1 -4.277 -3.128 -5.161 0.00 0.00 -0.191 NA ENDBRANCH 33 36 ENDBRANCH 4 30 BRANCH 2 38 ATOM 38 C LIG 1 0.820 -1.706 0.838 0.00 0.00 +0.032 C ATOM 39 C LIG 1 0.303 -2.285 2.161 0.00 0.00 +0.014 C ATOM 40 C LIG 1 0.378 -2.590 -0.327 0.00 0.00 +0.014 C ENDBRANCH 2 38 TORSDOF 7