REMARK Name = BDB048528 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.477 -0.023 0.113 0.00 0.00 +0.055 A ATOM 2 C LIG 1 -4.026 -1.141 -0.561 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -3.222 -2.270 -0.734 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -1.909 -2.294 -0.252 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -1.355 -1.190 0.413 0.00 0.00 -0.016 A ATOM 6 C LIG 1 -2.162 -0.052 0.585 0.00 0.00 +0.033 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -5.351 -1.051 -1.038 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -5.447 -0.776 -2.489 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -5.618 -2.054 -3.340 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -6.684 -2.977 -2.893 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -8.014 -2.430 -3.151 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -6.492 -3.281 -1.459 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -6.302 -2.061 -0.527 0.00 0.00 +0.120 C ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 C LIG 1 0.029 -1.223 0.920 0.00 0.00 -0.018 A ATOM 15 C LIG 1 0.327 -0.855 2.240 0.00 0.00 +0.010 A ATOM 16 C LIG 1 1.641 -0.888 2.721 0.00 0.00 +0.024 A ATOM 17 C LIG 1 2.696 -1.289 1.895 0.00 0.00 +0.033 A ATOM 18 C LIG 1 2.412 -1.656 0.581 0.00 0.00 +0.024 A ATOM 19 C LIG 1 1.095 -1.623 0.101 0.00 0.00 +0.010 A BRANCH 17 20 ATOM 20 N LIG 1 3.989 -1.293 2.458 0.00 0.00 -0.285 N ATOM 21 H LIG 1 4.046 -1.000 3.425 0.00 0.00 +0.155 HD ATOM 22 C LIG 1 5.181 -1.630 1.837 0.00 0.00 +0.219 C ATOM 23 O LIG 1 5.325 -1.974 0.669 0.00 0.00 -0.275 OA BRANCH 22 24 ATOM 24 C LIG 1 6.357 -1.506 2.792 0.00 0.00 +0.115 C BRANCH 24 25 ATOM 25 C LIG 1 7.674 -1.949 2.170 0.00 0.00 +0.116 C BRANCH 25 26 ATOM 26 N LIG 1 8.114 -1.056 1.121 0.00 0.00 -0.281 N ATOM 27 H LIG 1 7.499 -0.914 0.327 0.00 0.00 +0.152 HD ATOM 28 C LIG 1 9.432 -0.836 0.854 0.00 0.00 +0.401 C ATOM 29 O LIG 1 10.359 -1.179 1.570 0.00 0.00 -0.226 OA BRANCH 28 30 ATOM 30 O LIG 1 9.532 -0.190 -0.329 0.00 0.00 -0.445 OA BRANCH 30 31 ATOM 31 C LIG 1 10.828 0.171 -0.871 0.00 0.00 +0.107 C ATOM 32 C LIG 1 11.671 -1.072 -1.171 0.00 0.00 +0.055 C ATOM 33 C LIG 1 11.562 1.154 0.048 0.00 0.00 +0.055 C ATOM 34 C LIG 1 10.512 0.882 -2.196 0.00 0.00 +0.055 C ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 17 20 ENDBRANCH 5 14 BRANCH 1 36 ATOM 35 C LIG 1 -4.104 2.282 0.887 0.00 0.00 +0.250 C ATOM 36 N LIG 1 -4.343 1.081 0.266 0.00 0.00 -0.280 N ATOM 37 H LIG 1 -5.254 0.904 -0.153 0.00 0.00 +0.155 HD ATOM 38 O LIG 1 -3.083 2.624 1.474 0.00 0.00 -0.270 OA BRANCH 35 43 ATOM 39 C LIG 1 -7.936 4.853 -1.292 0.00 0.00 +0.048 C ATOM 40 C LIG 1 -7.094 4.451 -0.114 0.00 0.00 +0.006 A ATOM 41 C LIG 1 -5.994 3.580 -0.236 0.00 0.00 +0.059 A ATOM 42 CL LIG 1 -5.557 2.995 -1.810 0.00 0.00 -0.082 Cl ATOM 43 C LIG 1 -5.255 3.222 0.904 0.00 0.00 +0.057 A ATOM 44 C LIG 1 -5.580 3.767 2.158 0.00 0.00 +0.040 A ATOM 45 C LIG 1 -6.627 4.675 2.289 0.00 0.00 +0.061 A ATOM 46 C LIG 1 -7.398 4.966 1.154 0.00 0.00 +0.148 A ATOM 47 F LIG 1 -8.449 5.792 1.294 0.00 0.00 -0.203 F BRANCH 45 48 ATOM 48 N LIG 1 -7.027 5.108 3.562 0.00 0.00 -0.356 N ATOM 49 H LIG 1 -7.615 5.939 3.530 0.00 0.00 +0.142 HD ATOM 50 H LIG 1 -6.271 5.188 4.236 0.00 0.00 +0.142 HD ENDBRANCH 45 48 ENDBRANCH 35 43 ENDBRANCH 1 36 TORSDOF 11