REMARK Name = BDB029060 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.537 1.009 1.460 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -1.194 1.385 0.322 0.00 0.00 +0.151 A ATOM 3 C LIG 1 -1.170 2.753 0.247 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -1.782 3.379 -0.896 0.00 0.00 +0.265 A ATOM 5 N LIG 1 -2.317 2.458 -1.820 0.00 0.00 -0.283 N ATOM 6 C LIG 1 -2.307 1.055 -1.609 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -2.879 3.029 -3.030 0.00 0.00 +0.155 C ATOM 8 O LIG 1 -1.821 4.599 -1.036 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -0.492 3.242 1.393 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -1.753 0.522 -0.548 0.00 0.00 -0.197 NA ATOM 11 C LIG 1 -0.108 2.134 2.131 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -0.222 4.599 1.815 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -1.282 5.466 2.102 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -1.045 6.789 2.514 0.00 0.00 +0.080 A ATOM 15 C LIG 1 0.279 7.235 2.630 0.00 0.00 +0.147 A ATOM 16 C LIG 1 1.337 6.363 2.337 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 2.972 6.904 2.479 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 1.093 5.051 1.935 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -2.245 7.624 2.815 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -3.368 7.136 2.891 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -2.059 8.960 3.018 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -2.849 9.508 3.326 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -1.124 9.338 3.109 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 0.556 8.519 3.043 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 1.530 8.611 3.066 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 6 26 ATOM 26 N LIG 1 -2.931 0.267 -2.557 0.00 0.00 -0.284 N ATOM 27 H LIG 1 -3.656 0.706 -3.110 0.00 0.00 +0.155 HD BRANCH 26 28 ATOM 28 C LIG 1 -2.959 -1.144 -2.676 0.00 0.00 +0.057 A ATOM 29 C LIG 1 -3.971 -1.753 -3.428 0.00 0.00 +0.080 A ATOM 30 CL LIG 1 -5.188 -0.820 -4.220 0.00 0.00 -0.080 Cl ATOM 31 C LIG 1 -3.991 -3.132 -3.531 0.00 0.00 +0.134 A ATOM 32 N LIG 1 -3.078 -3.944 -2.954 0.00 0.00 -0.239 NA ATOM 33 C LIG 1 -2.074 -3.379 -2.246 0.00 0.00 +0.123 A ATOM 34 C LIG 1 -2.006 -1.988 -2.092 0.00 0.00 +0.068 A BRANCH 33 35 ATOM 35 N LIG 1 -1.105 -4.204 -1.635 0.00 0.00 -0.321 N ATOM 36 C LIG 1 -1.431 -5.629 -1.719 0.00 0.00 +0.130 C ATOM 37 C LIG 1 0.261 -3.880 -2.058 0.00 0.00 +0.130 C ENDBRANCH 33 35 ENDBRANCH 26 28 ENDBRANCH 6 26 BRANCH 1 38 ATOM 38 C LIG 1 -0.401 -0.356 1.937 0.00 0.00 +0.219 C BRANCH 38 41 ATOM 39 N LIG 1 0.920 -2.365 1.887 0.00 0.00 -0.283 N ATOM 40 H LIG 1 0.287 -2.621 2.642 0.00 0.00 +0.155 HD ATOM 41 C LIG 1 0.773 -1.101 1.322 0.00 0.00 +0.237 C ATOM 42 O LIG 1 1.508 -0.624 0.460 0.00 0.00 -0.274 OA BRANCH 39 48 ATOM 43 C LIG 1 3.664 -4.281 0.177 0.00 0.00 +0.123 A ATOM 44 N LIG 1 3.670 -5.410 0.923 0.00 0.00 -0.239 NA ATOM 45 C LIG 1 2.810 -5.515 1.963 0.00 0.00 +0.134 A ATOM 46 C LIG 1 1.902 -4.535 2.313 0.00 0.00 +0.080 A ATOM 47 CL LIG 1 0.857 -4.780 3.666 0.00 0.00 -0.080 Cl ATOM 48 C LIG 1 1.871 -3.365 1.551 0.00 0.00 +0.057 A ATOM 49 C LIG 1 2.764 -3.251 0.479 0.00 0.00 +0.068 A BRANCH 43 51 ATOM 50 C LIG 1 5.440 -5.328 -1.057 0.00 0.00 +0.130 C ATOM 51 N LIG 1 4.521 -4.198 -0.931 0.00 0.00 -0.321 N ATOM 52 C LIG 1 5.100 -2.889 -1.219 0.00 0.00 +0.130 C ENDBRANCH 43 51 ENDBRANCH 39 48 ENDBRANCH 38 41 ENDBRANCH 1 38 TORSDOF 10