REMARK Name = BDB005346 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.961 -0.445 0.970 0.00 0.00 +0.149 A ATOM 2 N LIG 1 1.167 0.231 0.026 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.117 0.038 0.432 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.497 0.426 0.066 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.250 -0.214 1.194 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.379 -0.761 2.177 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.664 -1.192 3.284 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.060 -0.637 1.610 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.213 -0.918 1.965 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.472 0.373 1.604 0.00 0.00 +0.041 A ATOM 11 C LIG 1 -4.701 -0.100 1.115 0.00 0.00 -0.028 A ATOM 12 C LIG 1 -4.816 -1.284 0.195 0.00 0.00 +0.046 C ATOM 13 C LIG 1 -5.883 0.558 1.502 0.00 0.00 +0.024 A ATOM 14 C LIG 1 -5.849 1.639 2.392 0.00 0.00 +0.052 A ATOM 15 C LIG 1 -4.625 2.075 2.902 0.00 0.00 +0.021 A ATOM 16 C LIG 1 -3.443 1.444 2.511 0.00 0.00 +0.025 A BRANCH 14 17 ATOM 17 C LIG 1 -7.065 2.291 2.780 0.00 0.00 +0.099 C ATOM 18 N LIG 1 -8.048 2.826 3.086 0.00 0.00 -0.191 NA ENDBRANCH 14 17 ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -1.963 -0.070 -1.286 0.00 0.00 -0.021 A ATOM 20 C LIG 1 -1.745 -1.395 -1.707 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -2.192 -1.829 -2.958 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -2.867 -0.947 -3.796 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -3.417 -1.481 -5.336 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -3.103 0.365 -3.394 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -2.657 0.801 -2.144 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 29 ATOM 26 C LIG 1 6.123 -0.730 1.069 0.00 0.00 +0.321 A ATOM 27 N LIG 1 5.526 -1.131 -0.059 0.00 0.00 -0.159 NA ATOM 28 C LIG 1 4.180 -1.055 -0.080 0.00 0.00 +0.231 A ATOM 29 C LIG 1 3.417 -0.554 0.960 0.00 0.00 +0.097 A ATOM 30 C LIG 1 4.147 -0.197 2.075 0.00 0.00 +0.133 A ATOM 31 N LIG 1 5.494 -0.257 2.155 0.00 0.00 -0.202 NA BRANCH 26 33 ATOM 32 C LIG 1 8.092 -0.477 2.296 0.00 0.00 +0.280 C ATOM 33 O LIG 1 7.498 -0.817 1.051 0.00 0.00 -0.466 OA ENDBRANCH 26 33 BRANCH 28 34 ATOM 34 O LIG 1 3.515 -1.492 -1.212 0.00 0.00 -0.479 OA ATOM 35 C LIG 1 4.366 -2.129 -2.162 0.00 0.00 +0.279 C ENDBRANCH 28 34 ENDBRANCH 1 29 BRANCH 2 36 ATOM 36 C LIG 1 1.648 1.094 -1.051 0.00 0.00 +0.083 C ATOM 37 C LIG 1 1.303 0.569 -2.443 0.00 0.00 +0.030 C ATOM 38 C LIG 1 1.190 2.544 -0.878 0.00 0.00 +0.030 C ENDBRANCH 2 36 TORSDOF 7