REMARK Name = BDB056678 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.333 -1.031 0.004 0.00 0.00 +0.136 C ATOM 2 N LIG 1 0.033 -1.268 -0.149 0.00 0.00 -0.230 N ATOM 3 C LIG 1 0.850 -0.579 -1.031 0.00 0.00 +0.311 C ATOM 4 N LIG 1 1.091 0.755 -0.708 0.00 0.00 -0.283 N ATOM 5 C LIG 1 1.884 1.542 -1.648 0.00 0.00 +0.124 C ATOM 6 C LIG 1 3.386 1.409 -1.333 0.00 0.00 +0.104 C ATOM 7 N LIG 1 3.702 1.788 0.075 0.00 0.00 -0.291 NA ATOM 8 C LIG 1 2.845 1.013 1.010 0.00 0.00 +0.104 C ATOM 9 C LIG 1 1.337 1.140 0.684 0.00 0.00 +0.124 C ATOM 10 O LIG 1 1.320 -1.115 -2.036 0.00 0.00 -0.252 OA ATOM 11 C LIG 1 0.211 -2.687 0.032 0.00 0.00 +0.143 C ATOM 12 C LIG 1 -1.096 -3.115 0.733 0.00 0.00 +0.162 C ATOM 13 N LIG 1 -2.057 -2.000 0.482 0.00 0.00 -0.258 NA ENDROOT BRANCH 11 14 ATOM 14 C LIG 1 1.468 -2.984 0.837 0.00 0.00 -0.024 A ATOM 15 C LIG 1 2.500 -3.752 0.274 0.00 0.00 +0.007 A ATOM 16 C LIG 1 3.668 -4.011 0.994 0.00 0.00 +0.020 A ATOM 17 C LIG 1 3.817 -3.498 2.280 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 5.262 -3.804 3.161 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 2.806 -2.732 2.856 0.00 0.00 +0.020 A ATOM 20 C LIG 1 1.638 -2.477 2.138 0.00 0.00 +0.007 A ENDBRANCH 11 14 BRANCH 12 21 ATOM 21 C LIG 1 -1.580 -4.467 0.243 0.00 0.00 -0.021 A ATOM 22 C LIG 1 -1.005 -5.636 0.766 0.00 0.00 +0.007 A ATOM 23 C LIG 1 -1.400 -6.892 0.302 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -2.363 -6.991 -0.697 0.00 0.00 +0.041 A ATOM 25 CL LIG 1 -2.844 -8.539 -1.270 0.00 0.00 -0.084 Cl ATOM 26 C LIG 1 -2.940 -5.844 -1.231 0.00 0.00 +0.020 A ATOM 27 C LIG 1 -2.550 -4.586 -0.764 0.00 0.00 +0.007 A ENDBRANCH 12 21 BRANCH 1 29 ATOM 28 C LIG 1 -2.215 1.227 0.552 0.00 0.00 +0.131 A ATOM 29 C LIG 1 -1.918 0.252 -0.397 0.00 0.00 +0.057 A ATOM 30 C LIG 1 -2.171 0.491 -1.745 0.00 0.00 +0.015 A ATOM 31 C LIG 1 -2.678 1.732 -2.141 0.00 0.00 +0.005 A ATOM 32 C LIG 1 -2.932 2.759 -1.210 0.00 0.00 -0.038 A ATOM 33 C LIG 1 -2.696 2.476 0.148 0.00 0.00 +0.050 A BRANCH 32 34 ATOM 34 C LIG 1 -3.432 4.131 -1.696 0.00 0.00 -0.013 C ATOM 35 C LIG 1 -2.425 4.721 -2.709 0.00 0.00 +0.015 C ATOM 36 C LIG 1 -4.808 3.967 -2.379 0.00 0.00 +0.015 C ATOM 37 C LIG 1 -3.600 5.172 -0.563 0.00 0.00 +0.015 C ENDBRANCH 32 34 BRANCH 28 38 ATOM 38 O LIG 1 -1.958 1.021 1.884 0.00 0.00 -0.492 OA BRANCH 38 40 ATOM 39 C LIG 1 -2.748 0.050 3.920 0.00 0.00 +0.048 C ATOM 40 C LIG 1 -3.140 0.539 2.537 0.00 0.00 +0.226 C ENDBRANCH 38 40 ENDBRANCH 28 38 ENDBRANCH 1 29 BRANCH 7 41 ATOM 41 C LIG 1 5.128 1.513 0.361 0.00 0.00 +0.182 C BRANCH 41 42 ATOM 42 C LIG 1 6.022 2.509 -0.380 0.00 0.00 +0.250 C ATOM 43 N LIG 1 5.846 3.811 0.029 0.00 0.00 -0.196 N ATOM 44 H LIG 1 5.067 4.096 0.617 0.00 0.00 +0.182 HD ATOM 45 O LIG 1 6.832 2.190 -1.239 0.00 0.00 -0.272 OA BRANCH 43 46 ATOM 46 O LIG 1 6.566 4.809 -0.658 0.00 0.00 -0.295 OA ATOM 47 H LIG 1 7.040 4.291 -1.344 0.00 0.00 +0.241 HD ENDBRANCH 43 46 ENDBRANCH 41 42 ENDBRANCH 7 41 TORSDOF 9