REMARK Name = BDB006259 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.577 0.761 0.204 0.00 0.00 -0.229 N ATOM 2 C LIG 1 0.693 -0.329 0.049 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -0.491 0.260 -0.355 0.00 0.00 +0.031 A ATOM 4 C LIG 1 -1.892 -0.032 -0.768 0.00 0.00 +0.146 C ATOM 5 N LIG 1 -2.450 1.347 -0.942 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -1.506 2.352 -0.600 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.633 3.566 -0.601 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.304 1.625 -0.256 0.00 0.00 +0.154 A ATOM 9 N LIG 1 0.895 1.956 0.199 0.00 0.00 -0.161 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.759 1.586 -1.376 0.00 0.00 +0.104 A ATOM 11 C LIG 1 -4.572 0.468 -2.026 0.00 0.00 +0.270 A ATOM 12 O LIG 1 -4.112 -0.639 -2.286 0.00 0.00 -0.266 OA ATOM 13 N LIG 1 -5.876 0.759 -2.358 0.00 0.00 -0.326 N ATOM 14 H LIG 1 -6.400 0.003 -2.783 0.00 0.00 +0.168 HD ATOM 15 C LIG 1 -6.452 1.991 -2.201 0.00 0.00 +0.106 A ATOM 16 C LIG 1 -5.745 2.999 -1.682 0.00 0.00 +0.059 A ATOM 17 CL LIG 1 -6.440 4.559 -1.479 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 -4.379 2.780 -1.263 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -2.520 -0.808 0.378 0.00 0.00 -0.022 A ATOM 20 C LIG 1 -2.875 -2.155 0.179 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -3.451 -2.906 1.207 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -3.683 -2.319 2.447 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -4.391 -3.243 3.713 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -3.345 -0.986 2.668 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -2.769 -0.234 1.640 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 29 ATOM 26 C LIG 1 5.628 1.080 0.775 0.00 0.00 +0.321 A ATOM 27 N LIG 1 5.217 0.152 -0.098 0.00 0.00 -0.158 NA ATOM 28 C LIG 1 3.886 0.060 -0.299 0.00 0.00 +0.247 A ATOM 29 C LIG 1 2.970 0.828 0.381 0.00 0.00 +0.145 A ATOM 30 C LIG 1 3.506 1.790 1.212 0.00 0.00 +0.149 A ATOM 31 N LIG 1 4.829 1.924 1.442 0.00 0.00 -0.201 NA BRANCH 26 33 ATOM 32 C LIG 1 7.396 2.160 1.849 0.00 0.00 +0.280 C ATOM 33 O LIG 1 6.992 1.132 0.955 0.00 0.00 -0.466 OA ENDBRANCH 26 33 BRANCH 28 34 ATOM 34 O LIG 1 3.442 -0.765 -1.308 0.00 0.00 -0.478 OA ATOM 35 C LIG 1 4.489 -1.429 -2.013 0.00 0.00 +0.279 C ENDBRANCH 28 34 ENDBRANCH 1 29 BRANCH 2 36 ATOM 36 C LIG 1 0.900 -1.786 0.401 0.00 0.00 +0.032 C ATOM 37 C LIG 1 0.924 -2.693 -0.828 0.00 0.00 +0.014 C ATOM 38 C LIG 1 2.027 -2.104 1.378 0.00 0.00 +0.014 C ENDBRANCH 2 36 TORSDOF 6