REMARK Name = BDB011422 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.218 -0.274 -0.849 0.00 0.00 +0.057 A ATOM 2 N LIG 1 0.294 -0.215 0.206 0.00 0.00 -0.338 N ATOM 3 C LIG 1 -0.941 -0.432 -0.334 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -2.349 -0.540 0.132 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -3.012 -0.891 -1.158 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -2.100 -1.006 -2.235 0.00 0.00 +0.254 C ATOM 7 O LIG 1 -2.283 -1.401 -3.373 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.818 -0.684 -1.670 0.00 0.00 +0.061 A ATOM 9 C LIG 1 0.524 -0.570 -2.021 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.375 -1.113 -1.287 0.00 0.00 +0.104 A ATOM 11 C LIG 1 -5.096 -0.653 -2.545 0.00 0.00 +0.270 A ATOM 12 O LIG 1 -4.589 0.086 -3.382 0.00 0.00 -0.266 OA ATOM 13 N LIG 1 -6.418 -1.027 -2.656 0.00 0.00 -0.326 N ATOM 14 H LIG 1 -6.881 -0.723 -3.505 0.00 0.00 +0.168 HD ATOM 15 C LIG 1 -7.129 -1.637 -1.655 0.00 0.00 +0.106 A ATOM 16 C LIG 1 -6.534 -1.940 -0.496 0.00 0.00 +0.059 A ATOM 17 CL LIG 1 -7.404 -2.678 0.791 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 -5.125 -1.672 -0.316 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -2.921 0.738 0.721 0.00 0.00 -0.018 A ATOM 20 C LIG 1 -2.896 1.951 0.009 0.00 0.00 +0.045 A ATOM 21 C LIG 1 -3.442 3.107 0.563 0.00 0.00 +0.142 A ATOM 22 F LIG 1 -3.390 4.246 -0.143 0.00 0.00 -0.204 F ATOM 23 C LIG 1 -4.028 3.079 1.825 0.00 0.00 +0.076 A ATOM 24 CL LIG 1 -4.702 4.504 2.516 0.00 0.00 -0.081 Cl ATOM 25 C LIG 1 -4.073 1.884 2.541 0.00 0.00 +0.023 A ATOM 26 C LIG 1 -3.525 0.720 1.992 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 28 ATOM 27 C LIG 1 3.537 -0.988 -0.169 0.00 0.00 +0.228 A ATOM 28 C LIG 1 2.659 -0.069 -0.711 0.00 0.00 +0.078 A ATOM 29 C LIG 1 3.262 1.085 -1.149 0.00 0.00 +0.129 A ATOM 30 N LIG 1 4.585 1.332 -1.045 0.00 0.00 -0.222 NA ATOM 31 C LIG 1 5.362 0.384 -0.493 0.00 0.00 +0.220 A ATOM 32 N LIG 1 4.864 -0.780 -0.046 0.00 0.00 -0.179 NA BRANCH 31 33 ATOM 33 N LIG 1 6.729 0.631 -0.350 0.00 0.00 -0.306 N ATOM 34 C LIG 1 7.545 -0.565 -0.216 0.00 0.00 +0.132 C ATOM 35 C LIG 1 7.244 1.679 -1.217 0.00 0.00 +0.132 C ENDBRANCH 31 33 BRANCH 27 37 ATOM 36 C LIG 1 3.989 -3.097 0.759 0.00 0.00 +0.279 C ATOM 37 O LIG 1 3.004 -2.179 0.299 0.00 0.00 -0.479 OA ENDBRANCH 27 37 ENDBRANCH 1 28 BRANCH 2 38 ATOM 38 C LIG 1 0.638 0.029 1.609 0.00 0.00 +0.081 C ATOM 39 C LIG 1 0.397 1.480 2.017 0.00 0.00 +0.030 C ATOM 40 C LIG 1 -0.010 -0.960 2.577 0.00 0.00 +0.030 C ENDBRANCH 2 38 TORSDOF 6