REMARK Name = BDB011332 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.747 0.424 -1.015 0.00 0.00 +0.057 A ATOM 2 N LIG 1 0.853 0.032 -0.007 0.00 0.00 -0.338 N ATOM 3 C LIG 1 -0.352 -0.195 -0.608 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -1.723 -0.620 -0.219 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -2.357 -0.744 -1.582 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.465 -0.336 -2.614 0.00 0.00 +0.254 C ATOM 7 O LIG 1 -1.626 -0.280 -3.820 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.229 -0.020 -1.954 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.070 0.393 -2.233 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.647 -1.248 -1.780 0.00 0.00 +0.055 A ATOM 11 C LIG 1 -4.316 -1.105 -3.072 0.00 0.00 +0.050 A ATOM 12 C LIG 1 -5.549 -1.586 -3.301 0.00 0.00 +0.107 A ATOM 13 CL LIG 1 -6.330 -1.393 -4.820 0.00 0.00 -0.078 Cl ATOM 14 C LIG 1 -6.281 -2.293 -2.211 0.00 0.00 +0.267 A ATOM 15 O LIG 1 -7.404 -2.768 -2.336 0.00 0.00 -0.266 OA ATOM 16 N LIG 1 -5.600 -2.380 -1.019 0.00 0.00 -0.326 N ATOM 17 H LIG 1 -6.095 -2.859 -0.276 0.00 0.00 +0.168 HD ATOM 18 C LIG 1 -4.338 -1.881 -0.810 0.00 0.00 +0.109 A ENDBRANCH 5 10 BRANCH 1 22 ATOM 19 C LIG 1 5.725 1.535 -0.427 0.00 0.00 +0.321 A ATOM 20 N LIG 1 5.453 0.223 -0.354 0.00 0.00 -0.159 NA ATOM 21 C LIG 1 4.165 -0.122 -0.553 0.00 0.00 +0.230 A ATOM 22 C LIG 1 3.147 0.788 -0.799 0.00 0.00 +0.078 A ATOM 23 C LIG 1 3.559 2.103 -0.855 0.00 0.00 +0.131 A ATOM 24 N LIG 1 4.832 2.503 -0.667 0.00 0.00 -0.202 NA BRANCH 19 26 ATOM 25 C LIG 1 7.949 0.928 -0.050 0.00 0.00 +0.280 C ATOM 26 O LIG 1 7.014 1.981 -0.234 0.00 0.00 -0.466 OA ENDBRANCH 19 26 BRANCH 21 27 ATOM 27 O LIG 1 3.816 -1.460 -0.476 0.00 0.00 -0.479 OA ATOM 28 C LIG 1 4.934 -2.334 -0.360 0.00 0.00 +0.279 C ENDBRANCH 21 27 ENDBRANCH 1 22 BRANCH 4 29 ATOM 29 C LIG 1 -2.447 0.398 0.653 0.00 0.00 -0.021 A ATOM 30 C LIG 1 -2.933 0.026 1.919 0.00 0.00 +0.007 A ATOM 31 C LIG 1 -3.606 0.947 2.727 0.00 0.00 +0.019 A ATOM 32 C LIG 1 -3.807 2.257 2.284 0.00 0.00 +0.052 A ATOM 33 C LIG 1 -3.333 2.640 1.027 0.00 0.00 +0.019 A ATOM 34 C LIG 1 -2.661 1.719 0.219 0.00 0.00 +0.007 A BRANCH 32 35 ATOM 35 C LIG 1 -4.493 3.201 3.115 0.00 0.00 +0.099 C ATOM 36 N LIG 1 -5.046 3.961 3.796 0.00 0.00 -0.191 NA ENDBRANCH 32 35 ENDBRANCH 4 29 BRANCH 2 37 ATOM 37 C LIG 1 1.196 -0.094 1.411 0.00 0.00 +0.081 C ATOM 38 C LIG 1 0.784 1.139 2.212 0.00 0.00 +0.030 C ATOM 39 C LIG 1 0.702 -1.392 2.049 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 7