REMARK Name = BDB054768 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.451 -0.140 -1.964 0.00 0.00 +0.094 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.047 -1.109 -2.909 0.00 0.00 -0.324 NA ATOM 3 H LIG 1 -0.676 -0.940 -3.844 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 -0.792 -2.060 -2.654 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 1.115 -0.215 -1.997 0.00 0.00 +0.133 C BRANCH 5 6 ATOM 6 O LIG 1 1.662 0.895 -1.292 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 1.800 0.641 -0.354 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 1.696 -1.562 -1.524 0.00 0.00 +0.046 C BRANCH 8 9 ATOM 9 C LIG 1 3.223 -1.663 -1.277 0.00 0.00 +0.080 C BRANCH 9 12 ATOM 10 N LIG 1 4.903 -1.215 0.461 0.00 0.00 -0.315 N ATOM 11 H LIG 1 5.543 -1.708 -0.145 0.00 0.00 +0.149 HD ATOM 12 C LIG 1 3.607 -0.996 0.052 0.00 0.00 +0.216 C ATOM 13 O LIG 1 2.801 -0.350 0.720 0.00 0.00 -0.276 OA BRANCH 10 14 ATOM 14 C LIG 1 5.444 -0.595 1.654 0.00 0.00 +0.104 C BRANCH 14 15 ATOM 15 C LIG 1 5.917 0.830 1.377 0.00 0.00 +0.018 C BRANCH 15 17 ATOM 16 C LIG 1 6.989 2.889 2.355 0.00 0.00 +0.004 C ATOM 17 C LIG 1 6.516 1.470 2.627 0.00 0.00 -0.002 C ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 10 14 ENDBRANCH 9 12 BRANCH 9 18 ATOM 18 C LIG 1 4.165 -1.307 -2.460 0.00 0.00 -0.005 C ATOM 19 C LIG 1 3.761 -2.015 -3.757 0.00 0.00 +0.008 C ATOM 20 C LIG 1 4.365 0.189 -2.716 0.00 0.00 +0.008 C ENDBRANCH 9 18 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 21 ATOM 21 C LIG 1 -1.026 -0.318 -0.517 0.00 0.00 +0.106 C BRANCH 21 22 ATOM 22 N LIG 1 -2.362 0.274 -0.255 0.00 0.00 -0.286 NA ATOM 23 C LIG 1 -2.812 0.194 1.154 0.00 0.00 +0.033 C ATOM 24 C LIG 1 -1.790 0.849 2.115 0.00 0.00 +0.029 C ATOM 25 C LIG 1 -3.079 -1.244 1.651 0.00 0.00 +0.029 C ATOM 26 C LIG 1 -4.106 1.045 1.250 0.00 0.00 +0.135 C ATOM 27 N LIG 1 -5.173 0.597 0.366 0.00 0.00 -0.267 N ATOM 28 C LIG 1 -4.845 0.134 -0.911 0.00 0.00 +0.234 C ATOM 29 O LIG 1 -5.683 -0.058 -1.801 0.00 0.00 -0.274 OA ATOM 30 C LIG 1 -3.380 -0.228 -1.204 0.00 0.00 +0.181 C BRANCH 27 31 ATOM 31 C LIG 1 -6.549 0.736 0.777 0.00 0.00 +0.055 A ATOM 32 C LIG 1 -7.061 1.790 1.565 0.00 0.00 +0.062 A ATOM 33 CL LIG 1 -6.166 3.210 1.996 0.00 0.00 -0.082 Cl ATOM 34 C LIG 1 -8.406 1.793 1.973 0.00 0.00 +0.022 A ATOM 35 C LIG 1 -9.265 0.762 1.605 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -8.787 -0.276 0.819 0.00 0.00 +0.002 A ATOM 37 C LIG 1 -7.449 -0.286 0.412 0.00 0.00 +0.025 A ENDBRANCH 27 31 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 13