REMARK Name = BDB011431 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.958 -1.282 -0.020 0.00 0.00 +0.057 A ATOM 2 N LIG 1 1.154 -0.144 0.152 0.00 0.00 -0.338 N ATOM 3 C LIG 1 -0.092 -0.463 -0.308 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -1.419 0.190 -0.456 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -2.159 -0.885 -1.210 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.359 -2.050 -1.383 0.00 0.00 +0.254 C ATOM 7 O LIG 1 -1.618 -3.111 -1.923 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.080 -1.728 -0.815 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.186 -2.273 -0.624 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.455 -0.714 -1.708 0.00 0.00 +0.055 A ATOM 11 C LIG 1 -4.050 0.494 -1.789 0.00 0.00 +0.112 A ATOM 12 N LIG 1 -5.332 0.677 -2.286 0.00 0.00 -0.315 N ATOM 13 C LIG 1 -5.868 2.029 -2.348 0.00 0.00 +0.152 C ATOM 14 C LIG 1 -6.111 -0.381 -2.765 0.00 0.00 +0.270 A ATOM 15 O LIG 1 -7.236 -0.236 -3.236 0.00 0.00 -0.266 OA ATOM 16 C LIG 1 -5.471 -1.728 -2.661 0.00 0.00 +0.107 A ATOM 17 CL LIG 1 -6.375 -3.101 -3.176 0.00 0.00 -0.078 Cl ATOM 18 C LIG 1 -4.233 -1.857 -2.163 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -2.088 0.509 0.875 0.00 0.00 -0.018 A ATOM 20 C LIG 1 -2.346 -0.494 1.826 0.00 0.00 +0.045 A ATOM 21 C LIG 1 -2.967 -0.183 3.035 0.00 0.00 +0.141 A ATOM 22 F LIG 1 -3.188 -1.170 3.915 0.00 0.00 -0.204 F ATOM 23 C LIG 1 -3.349 1.122 3.327 0.00 0.00 +0.087 A ATOM 24 C LIG 1 -3.104 2.131 2.390 0.00 0.00 +0.022 A ATOM 25 C LIG 1 -2.479 1.826 1.175 0.00 0.00 +0.007 A BRANCH 23 26 ATOM 26 C LIG 1 -3.982 1.430 4.572 0.00 0.00 +0.102 C ATOM 27 N LIG 1 -4.493 1.723 5.571 0.00 0.00 -0.191 NA ENDBRANCH 23 26 ENDBRANCH 4 19 BRANCH 1 31 ATOM 28 C LIG 1 5.954 -1.621 1.129 0.00 0.00 +0.321 A ATOM 29 N LIG 1 5.708 -0.896 0.028 0.00 0.00 -0.159 NA ATOM 30 C LIG 1 4.413 -0.801 -0.335 0.00 0.00 +0.230 A ATOM 31 C LIG 1 3.365 -1.381 0.366 0.00 0.00 +0.078 A ATOM 32 C LIG 1 3.752 -2.105 1.474 0.00 0.00 +0.131 A ATOM 33 N LIG 1 5.030 -2.234 1.881 0.00 0.00 -0.202 NA BRANCH 28 35 ATOM 34 C LIG 1 8.210 -1.172 0.723 0.00 0.00 +0.280 C ATOM 35 O LIG 1 7.247 -1.770 1.579 0.00 0.00 -0.466 OA ENDBRANCH 28 35 BRANCH 30 36 ATOM 36 O LIG 1 4.090 -0.052 -1.455 0.00 0.00 -0.479 OA ATOM 37 C LIG 1 5.226 0.384 -2.195 0.00 0.00 +0.279 C ENDBRANCH 30 36 ENDBRANCH 1 31 BRANCH 2 38 ATOM 38 C LIG 1 1.613 1.124 0.724 0.00 0.00 +0.081 C ATOM 39 C LIG 1 1.191 2.349 -0.085 0.00 0.00 +0.030 C ATOM 40 C LIG 1 1.247 1.251 2.201 0.00 0.00 +0.030 C ENDBRANCH 2 38 TORSDOF 7