REMARK Name = BDB026531 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.728 -1.526 -1.155 0.00 0.00 +0.058 C ATOM 2 N LIG 1 -3.066 -0.424 -0.232 0.00 0.00 -0.295 NA ATOM 3 C LIG 1 -2.011 -0.137 0.751 0.00 0.00 +0.086 C ATOM 4 C LIG 1 -0.593 -0.263 0.195 0.00 0.00 +0.034 C ATOM 5 C LIG 1 -0.301 -1.684 -0.358 0.00 0.00 +0.076 C ATOM 6 C LIG 1 -1.635 -2.450 -0.581 0.00 0.00 +0.037 C ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 -4.711 -2.990 -0.353 0.00 0.00 +0.005 C ATOM 8 C LIG 1 -3.996 -2.330 -1.525 0.00 0.00 +0.015 C ENDBRANCH 1 8 BRANCH 5 9 ATOM 9 C LIG 1 0.383 -1.601 -1.724 0.00 0.00 +0.311 C ATOM 10 O LIG 1 0.367 -0.659 -2.501 0.00 0.00 -0.250 OA BRANCH 9 11 ATOM 11 O LIG 1 0.974 -2.754 -2.101 0.00 0.00 -0.480 OA ATOM 12 H LIG 1 1.384 -2.525 -2.962 0.00 0.00 +0.295 HD ENDBRANCH 9 11 ENDBRANCH 5 9 BRANCH 2 13 ATOM 13 C LIG 1 -3.465 0.789 -0.979 0.00 0.00 +0.122 C BRANCH 13 14 ATOM 14 C LIG 1 -4.272 1.760 -0.146 0.00 0.00 +0.003 A ATOM 15 C LIG 1 -3.953 3.122 -0.139 0.00 0.00 +0.146 A ATOM 16 F LIG 1 -2.909 3.557 -0.862 0.00 0.00 -0.204 F ATOM 17 C LIG 1 -4.706 4.030 0.607 0.00 0.00 +0.076 A ATOM 18 CL LIG 1 -4.304 5.705 0.618 0.00 0.00 -0.081 Cl ATOM 19 C LIG 1 -5.799 3.587 1.352 0.00 0.00 +0.023 A ATOM 20 C LIG 1 -6.137 2.233 1.346 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -5.382 1.327 0.598 0.00 0.00 +0.008 A ENDBRANCH 13 14 ENDBRANCH 2 13 BRANCH 5 22 ATOM 22 C LIG 1 0.568 -2.502 0.639 0.00 0.00 +0.076 C BRANCH 22 23 ATOM 23 C LIG 1 1.982 -2.022 0.889 0.00 0.00 +0.079 A ATOM 24 C LIG 1 2.764 -2.673 1.832 0.00 0.00 +0.145 A ATOM 25 F LIG 1 2.284 -3.711 2.530 0.00 0.00 -0.204 F ATOM 26 C LIG 1 4.061 -2.243 2.044 0.00 0.00 +0.043 A ATOM 27 C LIG 1 4.545 -1.161 1.307 0.00 0.00 +0.046 A ATOM 28 C LIG 1 3.717 -0.532 0.384 0.00 0.00 +0.124 A ATOM 29 N LIG 1 2.454 -0.971 0.170 0.00 0.00 -0.234 NA BRANCH 28 30 ATOM 30 N LIG 1 4.097 0.548 -0.404 0.00 0.00 -0.283 N ATOM 31 H LIG 1 3.369 0.720 -1.091 0.00 0.00 +0.155 HD BRANCH 30 32 ATOM 32 C LIG 1 5.109 1.433 -0.407 0.00 0.00 +0.146 A ATOM 33 N LIG 1 5.321 2.251 -1.441 0.00 0.00 -0.158 NA ATOM 34 N LIG 1 6.379 2.990 -1.083 0.00 0.00 -0.280 N ATOM 35 H LIG 1 6.722 3.683 -1.739 0.00 0.00 +0.189 HD ATOM 36 C LIG 1 6.845 2.705 0.168 0.00 0.00 +0.035 A ATOM 37 C LIG 1 7.987 3.423 0.773 0.00 0.00 +0.065 C ATOM 38 C LIG 1 6.027 1.700 0.636 0.00 0.00 +0.068 A ENDBRANCH 30 32 ENDBRANCH 28 30 ENDBRANCH 22 23 ENDBRANCH 5 22 TORSDOF 9