REMARK Name = BDB025525 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.495 -0.699 -3.157 0.00 0.00 +0.241 C ATOM 2 N LIG 1 -1.334 -1.183 -3.734 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -0.332 -2.108 -3.191 0.00 0.00 +0.164 C ATOM 4 C LIG 1 0.427 -2.582 -4.429 0.00 0.00 +0.065 C ATOM 5 C LIG 1 0.415 -1.348 -5.332 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -0.966 -0.745 -5.074 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -3.250 0.014 -3.823 0.00 0.00 -0.273 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 0.625 -1.423 -2.195 0.00 0.00 +0.234 C ATOM 9 N LIG 1 1.534 -2.266 -1.609 0.00 0.00 -0.302 N ATOM 10 H LIG 1 1.512 -3.272 -1.776 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 0.562 -0.229 -1.914 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 2.446 -1.816 -0.555 0.00 0.00 +0.163 C BRANCH 12 13 ATOM 13 C LIG 1 2.879 -3.090 0.193 0.00 0.00 +0.231 C ATOM 14 O LIG 1 2.616 -4.219 -0.224 0.00 0.00 -0.274 OA ATOM 15 N LIG 1 3.560 -2.922 1.359 0.00 0.00 -0.328 N ATOM 16 H LIG 1 3.836 -3.747 1.880 0.00 0.00 +0.145 HD ATOM 17 H LIG 1 3.763 -2.013 1.758 0.00 0.00 +0.145 HD ENDBRANCH 12 13 BRANCH 12 18 ATOM 18 C LIG 1 3.646 -1.055 -1.141 0.00 0.00 +0.067 C BRANCH 18 19 ATOM 19 C LIG 1 4.374 -0.196 -0.136 0.00 0.00 -0.045 A ATOM 20 C LIG 1 3.736 0.901 0.451 0.00 0.00 +0.004 A ATOM 21 C LIG 1 4.402 1.687 1.397 0.00 0.00 +0.009 A ATOM 22 C LIG 1 5.727 1.410 1.771 0.00 0.00 -0.018 A ATOM 23 C LIG 1 6.364 0.314 1.167 0.00 0.00 +0.009 A ATOM 24 C LIG 1 5.699 -0.477 0.224 0.00 0.00 +0.004 A BRANCH 22 25 ATOM 25 C LIG 1 6.423 2.245 2.766 0.00 0.00 -0.018 A ATOM 26 C LIG 1 6.494 3.640 2.615 0.00 0.00 +0.008 A ATOM 27 C LIG 1 7.137 4.436 3.568 0.00 0.00 +0.001 A ATOM 28 C LIG 1 7.716 3.850 4.692 0.00 0.00 +0.000 A ATOM 29 C LIG 1 7.662 2.468 4.857 0.00 0.00 +0.001 A ATOM 30 C LIG 1 7.024 1.673 3.900 0.00 0.00 +0.008 A ENDBRANCH 22 25 ENDBRANCH 18 19 ENDBRANCH 12 18 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 5 31 ATOM 31 O LIG 1 0.634 -1.711 -6.684 0.00 0.00 -0.390 OA ATOM 32 H LIG 1 -0.101 -2.274 -6.983 0.00 0.00 +0.210 HD ENDBRANCH 5 31 BRANCH 1 33 ATOM 33 C LIG 1 -2.822 -1.074 -1.700 0.00 0.00 +0.200 C BRANCH 33 37 ATOM 34 C LIG 1 -2.557 1.839 0.400 0.00 0.00 +0.108 A ATOM 35 N LIG 1 -3.829 1.943 -0.093 0.00 0.00 -0.132 NA ATOM 36 N LIG 1 -4.051 0.903 -0.883 0.00 0.00 -0.065 NA ATOM 37 N LIG 1 -2.933 0.154 -0.910 0.00 0.00 -0.239 N ATOM 38 C LIG 1 -1.982 0.687 -0.084 0.00 0.00 +0.136 A BRANCH 34 39 ATOM 39 C LIG 1 -2.003 2.881 1.295 0.00 0.00 +0.218 C BRANCH 39 40 ATOM 40 O LIG 1 -1.730 2.446 2.632 0.00 0.00 -0.372 OA BRANCH 40 41 ATOM 41 C LIG 1 -2.854 1.958 3.382 0.00 0.00 +0.179 C BRANCH 41 42 ATOM 42 C LIG 1 -4.028 2.941 3.492 0.00 0.00 +0.132 C BRANCH 42 45 ATOM 43 C LIG 1 -7.002 1.564 1.596 0.00 0.00 +0.109 C ATOM 44 C LIG 1 -6.123 1.837 2.788 0.00 0.00 +0.210 C ATOM 45 N LIG 1 -5.064 2.674 2.507 0.00 0.00 -0.313 N ATOM 46 H LIG 1 -4.851 2.826 1.518 0.00 0.00 +0.149 HD ATOM 47 O LIG 1 -6.329 1.338 3.889 0.00 0.00 -0.276 OA ENDBRANCH 42 45 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 34 39 ENDBRANCH 33 37 BRANCH 33 48 ATOM 48 C LIG 1 -4.003 -2.104 -1.554 0.00 0.00 -0.007 C ATOM 49 C LIG 1 -3.586 -3.460 -2.175 0.00 0.00 +0.013 C ATOM 50 C LIG 1 -4.303 -2.362 -0.058 0.00 0.00 +0.013 C ATOM 51 C LIG 1 -5.310 -1.670 -2.247 0.00 0.00 +0.013 C ENDBRANCH 33 48 ENDBRANCH 1 33 TORSDOF 15