REMARK Name = BDB011306 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.772 0.573 1.185 0.00 0.00 +0.057 A ATOM 2 N LIG 1 1.061 -0.117 0.198 0.00 0.00 -0.338 N ATOM 3 C LIG 1 -0.258 0.187 0.375 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -1.541 -0.139 -0.300 0.00 0.00 +0.154 C ATOM 5 N LIG 1 -2.470 0.639 0.580 0.00 0.00 -0.280 N ATOM 6 C LIG 1 -1.803 1.275 1.653 0.00 0.00 +0.249 C ATOM 7 O LIG 1 -2.301 1.865 2.596 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.411 0.999 1.457 0.00 0.00 +0.060 A ATOM 9 C LIG 1 0.850 1.250 1.988 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.903 0.350 0.727 0.00 0.00 +0.095 C ATOM 11 C LIG 1 -4.131 -0.831 1.701 0.00 0.00 +0.130 C ATOM 12 N LIG 1 -5.376 -1.551 1.466 0.00 0.00 -0.303 N ATOM 13 C LIG 1 -5.971 -2.248 2.592 0.00 0.00 +0.132 C ATOM 14 C LIG 1 -5.687 -1.979 0.180 0.00 0.00 +0.215 C ATOM 15 O LIG 1 -6.505 -2.858 -0.073 0.00 0.00 -0.276 OA ATOM 16 C LIG 1 -4.891 -1.304 -0.918 0.00 0.00 +0.098 C ATOM 17 C LIG 1 -4.673 0.165 -0.588 0.00 0.00 +0.033 C ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -1.575 0.305 -1.748 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -1.450 1.660 -2.106 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -1.464 2.051 -3.447 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -1.602 1.091 -4.445 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -1.617 1.569 -6.097 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -1.724 -0.257 -4.114 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -1.709 -0.648 -2.773 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 28 ATOM 25 C LIG 1 5.905 0.587 1.735 0.00 0.00 +0.321 A ATOM 26 N LIG 1 5.420 1.429 0.815 0.00 0.00 -0.159 NA ATOM 27 C LIG 1 4.082 1.419 0.650 0.00 0.00 +0.230 A ATOM 28 C LIG 1 3.223 0.582 1.345 0.00 0.00 +0.078 A ATOM 29 C LIG 1 3.844 -0.222 2.281 0.00 0.00 +0.131 A ATOM 30 N LIG 1 5.176 -0.251 2.490 0.00 0.00 -0.202 NA BRANCH 25 32 ATOM 31 C LIG 1 7.754 -0.243 2.894 0.00 0.00 +0.280 C ATOM 32 O LIG 1 7.275 0.621 1.873 0.00 0.00 -0.466 OA ENDBRANCH 25 32 BRANCH 27 33 ATOM 33 O LIG 1 3.518 2.288 -0.269 0.00 0.00 -0.479 OA ATOM 34 C LIG 1 4.465 3.143 -0.899 0.00 0.00 +0.279 C ENDBRANCH 27 33 ENDBRANCH 1 28 BRANCH 2 35 ATOM 35 C LIG 1 1.560 -1.025 -0.836 0.00 0.00 +0.081 C ATOM 36 C LIG 1 2.415 -2.172 -0.296 0.00 0.00 +0.030 C ATOM 37 C LIG 1 2.247 -0.297 -1.988 0.00 0.00 +0.030 C ENDBRANCH 2 35 TORSDOF 6