REMARK Name = BDB000498 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.715 -2.171 -4.024 0.00 0.00 -0.488 OA ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -1.814 -1.862 -1.955 0.00 0.00 +0.162 A ATOM 3 C LIG 1 -1.331 -1.310 -3.152 0.00 0.00 +0.162 A ATOM 4 C LIG 1 -1.504 0.051 -3.404 0.00 0.00 +0.050 A ATOM 5 C LIG 1 -2.106 0.877 -2.447 0.00 0.00 +0.014 A ATOM 6 C LIG 1 -2.562 0.356 -1.228 0.00 0.00 +0.011 A ATOM 7 C LIG 1 -2.420 -1.028 -1.008 0.00 0.00 +0.060 A BRANCH 6 8 ATOM 8 C LIG 1 -3.163 1.181 -0.158 0.00 0.00 +0.109 A ATOM 9 S LIG 1 -3.445 2.870 -0.338 0.00 0.00 -0.060 S ATOM 10 C LIG 1 -4.081 2.957 1.252 0.00 0.00 +0.119 A ATOM 11 C LIG 1 -4.043 1.699 1.829 0.00 0.00 +0.060 A ATOM 12 C LIG 1 -4.499 1.324 3.196 0.00 0.00 +0.067 C ATOM 13 N LIG 1 -3.516 0.704 1.020 0.00 0.00 -0.243 NA BRANCH 10 14 ATOM 14 C LIG 1 -4.565 4.190 1.836 0.00 0.00 +0.345 C ATOM 15 O LIG 1 -5.029 4.307 2.962 0.00 0.00 -0.244 OA BRANCH 14 16 ATOM 16 O LIG 1 -4.461 5.258 1.002 0.00 0.00 -0.477 OA ATOM 17 H LIG 1 -4.074 5.017 0.138 0.00 0.00 +0.295 HD ENDBRANCH 14 16 ENDBRANCH 10 14 ENDBRANCH 6 8 BRANCH 2 19 ATOM 18 C LIG 1 -2.000 -3.787 -0.550 0.00 0.00 +0.277 C ATOM 19 O LIG 1 -1.611 -3.210 -1.789 0.00 0.00 -0.491 OA ENDBRANCH 2 19 ENDBRANCH 1 3 BRANCH 1 20 ATOM 20 C LIG 1 0.377 -1.668 -4.797 0.00 0.00 +0.232 C BRANCH 20 21 ATOM 21 C LIG 1 1.586 -1.272 -3.951 0.00 0.00 +0.082 C BRANCH 21 22 ATOM 22 C LIG 1 2.102 -2.422 -3.086 0.00 0.00 +0.232 C BRANCH 22 23 ATOM 23 O LIG 1 3.227 -1.998 -2.309 0.00 0.00 -0.492 OA BRANCH 23 24 ATOM 24 C LIG 1 2.997 -1.309 -1.148 0.00 0.00 +0.121 A ATOM 25 C LIG 1 1.758 -1.119 -0.536 0.00 0.00 +0.049 A ATOM 26 C LIG 1 1.697 -0.379 0.637 0.00 0.00 -0.040 A ATOM 27 C LIG 1 0.471 -0.019 1.417 0.00 0.00 +0.036 C ATOM 28 C LIG 1 1.091 0.379 2.760 0.00 0.00 +0.013 C ATOM 29 C LIG 1 2.486 0.970 2.447 0.00 0.00 +0.030 C ATOM 30 C LIG 1 2.845 0.176 1.215 0.00 0.00 -0.040 A ATOM 31 C LIG 1 4.080 -0.002 0.614 0.00 0.00 +0.008 A ATOM 32 C LIG 1 4.149 -0.756 -0.563 0.00 0.00 +0.046 A BRANCH 29 33 ATOM 33 C LIG 1 3.425 0.815 3.643 0.00 0.00 +0.128 C BRANCH 33 34 ATOM 34 C LIG 1 4.638 1.700 3.545 0.00 0.00 +0.305 C ATOM 35 O LIG 1 4.837 2.612 2.762 0.00 0.00 -0.251 OA BRANCH 34 36 ATOM 36 O LIG 1 5.554 1.399 4.487 0.00 0.00 -0.481 OA ATOM 37 H LIG 1 6.282 2.035 4.326 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 13