REMARK Name = BDB003944 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.039 -0.946 -1.356 0.00 0.00 -0.040 A ATOM 2 C LIG 1 -0.740 -0.355 -0.264 0.00 0.00 -0.014 A ATOM 3 C LIG 1 -1.895 -1.005 0.250 0.00 0.00 -0.006 A ATOM 4 C LIG 1 -2.591 -0.401 1.327 0.00 0.00 +0.045 A ATOM 5 C LIG 1 -2.154 0.788 1.920 0.00 0.00 +0.014 A ATOM 6 C LIG 1 -1.027 1.420 1.423 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -2.301 -2.229 -0.326 0.00 0.00 +0.009 A ATOM 8 C LIG 1 -1.613 -2.796 -1.394 0.00 0.00 +0.001 A ATOM 9 C LIG 1 -0.340 0.861 0.343 0.00 0.00 +0.009 A ATOM 10 C LIG 1 -0.494 -2.157 -1.906 0.00 0.00 +0.004 A ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -3.825 -0.991 1.886 0.00 0.00 +0.247 C ATOM 12 N LIG 1 -5.001 -0.780 1.191 0.00 0.00 -0.296 N ATOM 13 C LIG 1 -5.179 -0.006 -0.030 0.00 0.00 +0.124 C ATOM 14 C LIG 1 -6.700 0.209 -0.153 0.00 0.00 +0.064 C ATOM 15 C LIG 1 -7.050 0.237 -1.639 0.00 0.00 +0.227 C ATOM 16 O LIG 1 -7.287 -0.779 -2.290 0.00 0.00 -0.275 OA ATOM 17 N LIG 1 -6.937 1.436 -2.284 0.00 0.00 -0.256 N ATOM 18 H LIG 1 -6.857 1.195 -3.269 0.00 0.00 +0.157 HD ATOM 19 C LIG 1 -8.044 2.238 -2.281 0.00 0.00 +0.219 C ATOM 20 O LIG 1 -8.620 2.481 -3.341 0.00 0.00 -0.275 OA ATOM 21 C LIG 1 -8.466 2.892 -0.986 0.00 0.00 +0.096 C ATOM 22 C LIG 1 -8.518 1.976 0.229 0.00 0.00 +0.010 C ATOM 23 C LIG 1 -7.130 1.475 0.617 0.00 0.00 +0.018 C ATOM 24 C LIG 1 -7.241 -1.069 0.532 0.00 0.00 +0.036 C ATOM 25 C LIG 1 -6.250 -1.346 1.656 0.00 0.00 +0.109 C ATOM 26 O LIG 1 -3.761 -1.611 2.942 0.00 0.00 -0.270 OA ENDBRANCH 4 11 BRANCH 1 27 ATOM 27 C LIG 1 1.212 -0.335 -1.961 0.00 0.00 +0.036 C BRANCH 27 28 ATOM 28 C LIG 1 2.486 -0.568 -1.138 0.00 0.00 +0.005 C BRANCH 28 29 ATOM 29 C LIG 1 2.904 -2.041 -1.075 0.00 0.00 +0.000 C BRANCH 29 30 ATOM 30 C LIG 1 4.279 -2.253 -0.431 0.00 0.00 +0.002 C BRANCH 30 31 ATOM 31 C LIG 1 4.326 -1.842 1.044 0.00 0.00 +0.019 C BRANCH 31 32 ATOM 32 C LIG 1 5.652 -2.209 1.711 0.00 0.00 +0.107 C BRANCH 32 34 ATOM 33 C LIG 1 7.087 -0.225 1.418 0.00 0.00 +0.401 C ATOM 34 N LIG 1 6.780 -1.519 1.130 0.00 0.00 -0.281 N ATOM 35 H LIG 1 7.307 -1.940 0.379 0.00 0.00 +0.152 HD ATOM 36 O LIG 1 6.503 0.472 2.232 0.00 0.00 -0.226 OA BRANCH 33 37 ATOM 37 O LIG 1 8.130 0.151 0.644 0.00 0.00 -0.445 OA BRANCH 37 39 ATOM 38 C LIG 1 9.820 1.520 -0.286 0.00 0.00 +0.055 C ATOM 39 C LIG 1 8.669 1.495 0.731 0.00 0.00 +0.107 C ATOM 40 C LIG 1 9.242 1.778 2.125 0.00 0.00 +0.055 C ATOM 41 C LIG 1 7.628 2.541 0.317 0.00 0.00 +0.055 C ENDBRANCH 37 39 ENDBRANCH 33 37 ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 1 27 TORSDOF 10