REMARK Name = BDB012571 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.998 -0.418 0.030 0.00 0.00 -0.237 N ATOM 2 C LIG 1 -1.224 -1.002 -1.323 0.00 0.00 +0.161 C ATOM 3 C LIG 1 0.165 -1.335 -1.689 0.00 0.00 +0.058 A ATOM 4 C LIG 1 1.081 -1.078 -0.705 0.00 0.00 +0.081 A ATOM 5 C LIG 1 2.348 -1.449 -1.193 0.00 0.00 +0.064 A ATOM 6 C LIG 1 2.111 -1.997 -2.452 0.00 0.00 +0.109 A ATOM 7 N LIG 1 0.773 -1.893 -2.758 0.00 0.00 -0.349 N ATOM 8 C LIG 1 0.161 -2.330 -3.989 0.00 0.00 +0.148 C ATOM 9 C LIG 1 0.360 -0.578 0.442 0.00 0.00 +0.256 C ATOM 10 O LIG 1 0.832 -0.442 1.558 0.00 0.00 -0.269 OA ENDROOT BRANCH 1 18 ATOM 11 C LIG 1 -5.623 1.312 0.332 0.00 0.00 +0.048 C ATOM 12 C LIG 1 -4.207 1.220 0.840 0.00 0.00 -0.001 A ATOM 13 C LIG 1 -3.766 1.911 1.998 0.00 0.00 +0.181 A ATOM 14 N LIG 1 -2.455 1.755 2.394 0.00 0.00 -0.190 N ATOM 15 C LIG 1 -2.324 2.533 3.514 0.00 0.00 +0.221 A ATOM 16 N LIG 1 -3.478 3.121 3.780 0.00 0.00 -0.126 NA ATOM 17 N LIG 1 -1.503 1.003 1.787 0.00 0.00 -0.148 NA ATOM 18 C LIG 1 -1.900 0.369 0.728 0.00 0.00 +0.150 A ATOM 19 N LIG 1 -4.384 2.727 2.825 0.00 0.00 -0.127 NA ATOM 20 C LIG 1 -3.300 0.459 0.197 0.00 0.00 +0.053 A BRANCH 15 21 ATOM 21 C LIG 1 -1.058 2.657 4.253 0.00 0.00 +0.410 C ATOM 22 F LIG 1 -0.629 1.463 4.741 0.00 0.00 -0.200 F ATOM 23 F LIG 1 -0.057 3.148 3.473 0.00 0.00 -0.200 F ENDBRANCH 15 21 ENDBRANCH 1 18 BRANCH 2 24 ATOM 24 C LIG 1 -2.132 -2.222 -1.316 0.00 0.00 -0.021 A ATOM 25 C LIG 1 -2.045 -3.208 -0.317 0.00 0.00 +0.007 A ATOM 26 C LIG 1 -2.882 -4.326 -0.342 0.00 0.00 +0.020 A ATOM 27 C LIG 1 -3.811 -4.474 -1.369 0.00 0.00 +0.041 A ATOM 28 CL LIG 1 -4.841 -5.851 -1.401 0.00 0.00 -0.084 Cl ATOM 29 C LIG 1 -3.907 -3.515 -2.373 0.00 0.00 +0.020 A ATOM 30 C LIG 1 -3.070 -2.396 -2.350 0.00 0.00 +0.007 A ENDBRANCH 2 24 BRANCH 5 31 ATOM 31 N LIG 1 3.638 -1.416 -0.708 0.00 0.00 -0.284 N ATOM 32 H LIG 1 4.309 -1.998 -1.194 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 4.249 -0.702 0.281 0.00 0.00 +0.218 C ATOM 34 O LIG 1 5.409 -1.020 0.567 0.00 0.00 -0.275 OA BRANCH 33 35 ATOM 35 C LIG 1 3.543 0.431 0.984 0.00 0.00 +0.111 C BRANCH 35 36 ATOM 36 C LIG 1 4.497 1.573 1.351 0.00 0.00 +0.093 C BRANCH 36 37 ATOM 37 N LIG 1 4.854 2.433 0.200 0.00 0.00 -0.308 NA ATOM 38 C LIG 1 6.056 3.210 0.516 0.00 0.00 +0.104 C ATOM 39 C LIG 1 3.762 3.344 -0.153 0.00 0.00 +0.104 C ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 5 31 TORSDOF 7