REMARK Name = BDB024891 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.260 1.404 0.335 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.380 0.447 0.879 0.00 0.00 -0.234 N ATOM 3 C LIG 1 4.883 -0.433 1.956 0.00 0.00 +0.082 C ATOM 4 C LIG 1 4.855 0.287 3.312 0.00 0.00 +0.028 C ATOM 5 C LIG 1 4.163 -1.776 1.999 0.00 0.00 +0.027 C ATOM 6 C LIG 1 2.677 -1.571 2.185 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.140 -0.601 1.173 0.00 0.00 +0.002 A ATOM 8 C LIG 1 0.759 -0.631 0.866 0.00 0.00 +0.094 A ATOM 9 N LIG 1 -0.217 -1.449 1.381 0.00 0.00 -0.229 NA ATOM 10 C LIG 1 -1.343 -1.100 0.782 0.00 0.00 +0.144 A ATOM 11 N LIG 1 -1.127 -0.051 -0.095 0.00 0.00 -0.322 N ATOM 12 C LIG 1 0.221 0.247 -0.063 0.00 0.00 +0.070 A ATOM 13 C LIG 1 1.011 1.179 -0.731 0.00 0.00 +0.030 A ATOM 14 C LIG 1 2.377 1.213 -0.409 0.00 0.00 +0.026 A ATOM 15 C LIG 1 2.970 0.365 0.540 0.00 0.00 +0.045 A ATOM 16 O LIG 1 5.000 2.251 -0.512 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -2.156 0.677 -0.836 0.00 0.00 +0.090 C ATOM 18 C LIG 1 -2.338 2.105 -0.291 0.00 0.00 +0.039 C ATOM 19 C LIG 1 -3.509 2.826 -0.974 0.00 0.00 +0.100 C ATOM 20 C LIG 1 -3.553 2.601 -2.498 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -2.278 1.963 -3.044 0.00 0.00 +0.003 C ATOM 22 C LIG 1 -1.972 0.628 -2.365 0.00 0.00 +0.025 C BRANCH 19 23 ATOM 23 C LIG 1 -4.801 2.374 -0.310 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -5.422 1.370 -0.625 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -5.170 3.146 0.732 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -4.590 3.912 0.906 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 7.453 2.271 0.369 0.00 0.00 +0.282 C ATOM 28 O LIG 1 6.519 1.312 0.868 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 -2.680 -1.739 1.063 0.00 0.00 +0.210 C BRANCH 29 30 ATOM 30 C LIG 1 -3.183 -2.629 -0.051 0.00 0.00 -0.010 A ATOM 31 C LIG 1 -2.414 -3.709 -0.520 0.00 0.00 +0.026 A ATOM 32 C LIG 1 -2.883 -4.510 -1.559 0.00 0.00 +0.041 A ATOM 33 CL LIG 1 -1.921 -5.813 -2.138 0.00 0.00 -0.084 Cl ATOM 34 C LIG 1 -4.125 -4.260 -2.140 0.00 0.00 +0.020 A ATOM 35 C LIG 1 -4.905 -3.199 -1.677 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -4.439 -2.389 -0.639 0.00 0.00 +0.007 A ENDBRANCH 29 30 BRANCH 29 37 ATOM 37 O LIG 1 -2.529 -2.541 2.242 0.00 0.00 -0.379 OA ATOM 38 H LIG 1 -1.581 -2.486 2.473 0.00 0.00 +0.211 HD ENDBRANCH 29 37 ENDBRANCH 10 29 TORSDOF 7