REMARK Name = BDB023553 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.074 1.705 0.725 0.00 0.00 -0.257 N ATOM 2 C LIG 1 -0.181 1.530 -0.736 0.00 0.00 +0.195 C ATOM 3 C LIG 1 1.105 0.782 -1.020 0.00 0.00 +0.054 A ATOM 4 C LIG 1 1.865 0.641 0.131 0.00 0.00 +0.048 A ATOM 5 C LIG 1 3.093 0.001 0.160 0.00 0.00 +0.020 A ATOM 6 C LIG 1 3.602 -0.551 -1.033 0.00 0.00 -0.008 A ATOM 7 C LIG 1 2.815 -0.429 -2.204 0.00 0.00 +0.045 A ATOM 8 C LIG 1 1.581 0.231 -2.191 0.00 0.00 +0.132 A ATOM 9 F LIG 1 0.872 0.303 -3.324 0.00 0.00 -0.205 F ATOM 10 C LIG 1 1.129 1.247 1.235 0.00 0.00 +0.250 C ATOM 11 O LIG 1 1.534 1.320 2.378 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 12 ATOM 12 C LIG 1 -0.196 2.846 -1.536 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -0.636 2.876 -2.874 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -0.619 4.057 -3.624 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.136 5.230 -3.055 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -0.111 6.682 -3.974 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 0.343 5.226 -1.750 0.00 0.00 +0.020 A ATOM 18 C LIG 1 0.324 4.044 -1.002 0.00 0.00 +0.010 A ENDBRANCH 2 12 BRANCH 6 19 ATOM 19 C LIG 1 4.942 -1.289 -1.027 0.00 0.00 +0.116 C ATOM 20 C LIG 1 5.731 -1.202 -2.340 0.00 0.00 +0.052 C BRANCH 19 21 ATOM 21 C LIG 1 4.586 -2.701 -0.643 0.00 0.00 +0.025 A ATOM 22 C LIG 1 4.595 -3.278 0.617 0.00 0.00 +0.114 A ATOM 23 N LIG 1 4.183 -4.567 0.462 0.00 0.00 -0.274 N ATOM 24 C LIG 1 4.010 -5.556 1.498 0.00 0.00 +0.172 C ATOM 25 N LIG 1 3.927 -4.893 -0.816 0.00 0.00 -0.180 NA ATOM 26 C LIG 1 4.155 -3.760 -1.482 0.00 0.00 +0.141 A ENDBRANCH 19 21 BRANCH 19 27 ATOM 27 O LIG 1 5.783 -0.687 -0.033 0.00 0.00 -0.379 OA ATOM 28 H LIG 1 6.521 -1.304 0.108 0.00 0.00 +0.211 HD ENDBRANCH 19 27 ENDBRANCH 6 19 BRANCH 1 29 ATOM 29 C LIG 1 -1.016 2.430 1.557 0.00 0.00 +0.148 C BRANCH 29 33 ATOM 30 C LIG 1 -3.772 0.101 3.822 0.00 0.00 +0.214 A ATOM 31 N LIG 1 -2.917 -0.554 3.009 0.00 0.00 -0.221 NA ATOM 32 C LIG 1 -2.017 0.203 2.331 0.00 0.00 +0.119 A ATOM 33 C LIG 1 -1.977 1.592 2.363 0.00 0.00 -0.012 A ATOM 34 C LIG 1 -2.906 2.230 3.195 0.00 0.00 +0.012 A ATOM 35 C LIG 1 -3.811 1.478 3.940 0.00 0.00 +0.067 A BRANCH 30 37 ATOM 36 C LIG 1 -4.517 -2.014 4.485 0.00 0.00 +0.279 C ATOM 37 O LIG 1 -4.710 -0.604 4.547 0.00 0.00 -0.480 OA ENDBRANCH 30 37 ENDBRANCH 29 33 ENDBRANCH 1 29 BRANCH 2 38 ATOM 38 O LIG 1 -1.198 0.571 -1.012 0.00 0.00 -0.346 OA BRANCH 38 39 ATOM 39 C LIG 1 -2.551 1.002 -1.082 0.00 0.00 +0.179 C BRANCH 39 40 ATOM 40 C LIG 1 -3.492 -0.193 -0.998 0.00 0.00 +0.070 C ATOM 41 C LIG 1 -2.951 -1.601 -0.735 0.00 0.00 +0.019 C ATOM 42 C LIG 1 -3.373 -1.222 -2.120 0.00 0.00 +0.019 C BRANCH 40 43 ATOM 43 C LIG 1 -4.878 0.140 -0.545 0.00 0.00 +0.219 C ATOM 44 O LIG 1 -5.643 0.773 -1.257 0.00 0.00 -0.275 OA ATOM 45 N LIG 1 -5.197 -0.266 0.713 0.00 0.00 -0.329 N ATOM 46 H LIG 1 -4.499 -0.642 1.347 0.00 0.00 +0.145 HD ATOM 47 H LIG 1 -6.084 0.025 1.099 0.00 0.00 +0.145 HD ENDBRANCH 40 43 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 2 38 TORSDOF 11