REMARK Name = BDB064435 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.777 1.581 1.013 0.00 0.00 -0.314 N ATOM 2 C LIG 1 -0.967 1.466 -0.082 0.00 0.00 +0.167 A ATOM 3 C LIG 1 0.099 0.688 0.340 0.00 0.00 +0.148 A ATOM 4 C LIG 1 1.097 0.391 -0.612 0.00 0.00 +0.151 A ATOM 5 N LIG 1 0.950 0.898 -1.861 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -0.144 1.640 -2.123 0.00 0.00 +0.226 A ATOM 7 CL LIG 1 -0.261 2.237 -3.722 0.00 0.00 -0.041 Cl ATOM 8 N LIG 1 -0.037 0.356 1.671 0.00 0.00 -0.231 NA ATOM 9 N LIG 1 -1.161 1.978 -1.306 0.00 0.00 -0.198 NA ATOM 10 C LIG 1 -1.168 0.916 2.046 0.00 0.00 +0.201 A ENDROOT BRANCH 4 11 ATOM 11 N LIG 1 2.192 -0.412 -0.288 0.00 0.00 -0.323 N ATOM 12 H LIG 1 2.300 -0.481 0.722 0.00 0.00 +0.148 HD BRANCH 11 13 ATOM 13 C LIG 1 3.409 -0.124 -1.021 0.00 0.00 +0.138 C BRANCH 13 14 ATOM 14 C LIG 1 4.527 -0.981 -0.472 0.00 0.00 -0.029 A ATOM 15 C LIG 1 4.559 -2.357 -0.746 0.00 0.00 +0.020 A ATOM 16 C LIG 1 5.582 -3.151 -0.228 0.00 0.00 +0.018 A ATOM 17 BR LIG 1 5.615 -5.003 -0.607 0.00 0.00 -0.050 Br ATOM 18 C LIG 1 6.579 -2.591 0.568 0.00 0.00 +0.015 A ATOM 19 C LIG 1 6.550 -1.226 0.853 0.00 0.00 +0.001 A ATOM 20 C LIG 1 5.528 -0.424 0.338 0.00 0.00 +0.005 A ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 4 11 BRANCH 1 21 ATOM 21 C LIG 1 -3.015 2.326 1.097 0.00 0.00 +0.135 C BRANCH 21 23 ATOM 22 C LIG 1 -4.418 1.006 -0.636 0.00 0.00 +0.155 C ATOM 23 C LIG 1 -4.304 1.541 0.806 0.00 0.00 +0.063 C ATOM 24 C LIG 1 -4.451 0.282 1.627 0.00 0.00 -0.021 C ATOM 25 C LIG 1 -4.318 -0.821 0.880 0.00 0.00 +0.003 C ATOM 26 C LIG 1 -4.046 -0.493 -0.552 0.00 0.00 +0.166 C BRANCH 22 27 ATOM 27 O LIG 1 -5.785 1.151 -1.068 0.00 0.00 -0.388 OA ATOM 28 H LIG 1 -5.993 0.300 -1.511 0.00 0.00 +0.210 HD ENDBRANCH 22 27 BRANCH 26 29 ATOM 29 O LIG 1 -4.893 -1.253 -1.403 0.00 0.00 -0.385 OA ATOM 30 H LIG 1 -4.648 -2.187 -1.280 0.00 0.00 +0.210 HD ENDBRANCH 26 29 ENDBRANCH 21 23 ENDBRANCH 1 21 TORSDOF 7