REMARK Name = BDB005121 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.581 1.425 1.050 0.00 0.00 +0.034 A ATOM 2 C LIG 1 -1.685 1.327 0.191 0.00 0.00 +0.028 A ATOM 3 C LIG 1 -2.865 2.050 0.437 0.00 0.00 -0.029 A ATOM 4 C LIG 1 -2.930 2.874 1.567 0.00 0.00 +0.005 A ATOM 5 C LIG 1 -1.836 2.980 2.424 0.00 0.00 +0.002 A ATOM 6 C LIG 1 -0.667 2.260 2.165 0.00 0.00 +0.023 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 1.726 0.539 1.458 0.00 0.00 +0.248 C ATOM 8 N LIG 1 0.564 0.671 0.718 0.00 0.00 -0.281 N ATOM 9 H LIG 1 0.493 0.114 -0.123 0.00 0.00 +0.155 HD ATOM 10 O LIG 1 1.940 0.990 2.576 0.00 0.00 -0.270 OA BRANCH 7 14 ATOM 11 C LIG 1 4.824 -1.863 -0.326 0.00 0.00 -0.033 A ATOM 12 C LIG 1 4.011 -1.053 -1.133 0.00 0.00 +0.005 A ATOM 13 C LIG 1 3.005 -0.261 -0.570 0.00 0.00 +0.013 A ATOM 14 C LIG 1 2.788 -0.286 0.813 0.00 0.00 +0.037 A ATOM 15 C LIG 1 3.597 -1.086 1.626 0.00 0.00 +0.013 A ATOM 16 C LIG 1 4.601 -1.875 1.059 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 5.905 -2.726 -0.937 0.00 0.00 +0.119 C BRANCH 17 22 ATOM 18 C LIG 1 9.563 0.696 -0.755 0.00 0.00 +0.105 C ATOM 19 N LIG 1 8.147 0.646 -0.402 0.00 0.00 -0.303 NA ATOM 20 C LIG 1 7.877 -0.371 0.631 0.00 0.00 +0.099 C ATOM 21 C LIG 1 7.956 -1.839 0.145 0.00 0.00 +0.100 C ATOM 22 N LIG 1 7.237 -2.145 -1.097 0.00 0.00 -0.296 NA ATOM 23 C LIG 1 7.361 -1.086 -2.103 0.00 0.00 +0.100 C ATOM 24 C LIG 1 7.300 0.368 -1.576 0.00 0.00 +0.099 C ENDBRANCH 17 22 ENDBRANCH 11 17 ENDBRANCH 7 14 ENDBRANCH 1 8 BRANCH 3 25 ATOM 25 C LIG 1 -4.058 1.924 -0.483 0.00 0.00 +0.138 C BRANCH 25 26 ATOM 26 N LIG 1 -5.100 1.172 0.204 0.00 0.00 -0.324 N ATOM 27 H LIG 1 -4.735 0.300 0.576 0.00 0.00 +0.148 HD BRANCH 26 28 ATOM 28 C LIG 1 -6.257 0.910 -0.558 0.00 0.00 +0.130 A ATOM 29 C LIG 1 -7.322 0.191 0.025 0.00 0.00 +0.041 A ATOM 30 C LIG 1 -8.443 -0.050 -0.793 0.00 0.00 +0.088 A ATOM 31 C LIG 1 -9.512 -0.783 -0.234 0.00 0.00 +0.063 A ATOM 32 C LIG 1 -9.468 -1.246 1.096 0.00 0.00 +0.015 A ATOM 33 C LIG 1 -8.368 -0.986 1.897 0.00 0.00 +0.002 A ATOM 34 N LIG 1 -8.473 0.415 -2.063 0.00 0.00 -0.235 NA ATOM 35 C LIG 1 -7.420 1.113 -2.502 0.00 0.00 +0.223 A ATOM 36 C LIG 1 -7.304 -0.271 1.365 0.00 0.00 +0.013 A ATOM 37 N LIG 1 -6.314 1.383 -1.812 0.00 0.00 -0.220 NA BRANCH 31 38 ATOM 38 C LIG 1 -10.759 -1.122 -0.991 0.00 0.00 +0.244 C ATOM 39 O LIG 1 -11.668 -1.765 -0.476 0.00 0.00 -0.270 OA ATOM 40 N LIG 1 -10.873 -0.700 -2.282 0.00 0.00 -0.325 N ATOM 41 H LIG 1 -10.137 -0.152 -2.718 0.00 0.00 +0.145 HD ATOM 42 H LIG 1 -11.717 -0.910 -2.794 0.00 0.00 +0.145 HD ENDBRANCH 31 38 ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 3 25 TORSDOF 8