REMARK Name = BDB033244 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.054 1.322 -1.397 0.00 0.00 +0.186 A ATOM 2 C LIG 1 -4.184 2.123 -0.662 0.00 0.00 +0.167 A ATOM 3 N LIG 1 -4.518 3.388 -0.315 0.00 0.00 -0.217 NA ATOM 4 C LIG 1 -5.711 3.843 -0.724 0.00 0.00 +0.223 A ATOM 5 N LIG 1 -6.596 3.176 -1.475 0.00 0.00 -0.240 NA ATOM 6 C LIG 1 -6.231 1.922 -1.801 0.00 0.00 +0.162 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -2.901 1.639 -0.292 0.00 0.00 -0.311 N ATOM 8 C LIG 1 -2.136 2.251 0.774 0.00 0.00 +0.115 C ATOM 9 C LIG 1 -0.857 1.806 0.028 0.00 0.00 +0.004 C ATOM 10 C LIG 1 -0.322 0.443 0.492 0.00 0.00 +0.025 C ATOM 11 C LIG 1 1.079 0.211 -0.073 0.00 0.00 +0.085 C ATOM 12 N LIG 1 2.049 1.243 0.319 0.00 0.00 -0.300 NA ATOM 13 C LIG 1 1.431 2.486 0.799 0.00 0.00 +0.085 C ATOM 14 C LIG 1 0.243 2.869 -0.080 0.00 0.00 +0.025 C ATOM 15 C LIG 1 -1.788 1.781 -1.206 0.00 0.00 +0.115 C BRANCH 12 16 ATOM 16 C LIG 1 3.086 0.768 1.250 0.00 0.00 +0.116 C BRANCH 16 17 ATOM 17 C LIG 1 4.100 -0.235 0.632 0.00 0.00 +0.132 C ATOM 18 O LIG 1 4.737 0.317 -0.533 0.00 0.00 -0.374 OA ATOM 19 C LIG 1 5.978 0.967 -0.255 0.00 0.00 +0.180 C ATOM 20 C LIG 1 7.028 -0.091 0.136 0.00 0.00 +0.103 C ATOM 21 C LIG 1 6.405 -1.181 1.028 0.00 0.00 +0.025 C ATOM 22 C LIG 1 5.123 -0.692 1.689 0.00 0.00 +0.034 C BRANCH 20 23 ATOM 23 N LIG 1 7.548 -0.769 -1.084 0.00 0.00 -0.174 NA ATOM 24 H LIG 1 6.786 -0.983 -1.736 0.00 0.00 +0.149 HD BRANCH 23 25 ATOM 25 S LIG 1 8.764 -0.005 -1.951 0.00 0.00 +0.097 S ATOM 26 O LIG 1 8.804 1.385 -1.571 0.00 0.00 -0.141 OA ATOM 27 O LIG 1 8.576 -0.416 -3.321 0.00 0.00 -0.141 OA BRANCH 25 28 ATOM 28 N LIG 1 10.110 -0.792 -1.334 0.00 0.00 -0.167 NA ATOM 29 C LIG 1 10.312 -2.192 -1.740 0.00 0.00 +0.133 C BRANCH 28 30 ATOM 30 C LIG 1 10.671 -0.367 -0.028 0.00 0.00 +0.074 C ATOM 31 C LIG 1 12.149 -0.026 -0.207 0.00 0.00 +0.025 C ATOM 32 C LIG 1 10.479 -1.414 1.067 0.00 0.00 +0.025 C ENDBRANCH 28 30 ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 2 7 BRANCH 1 33 ATOM 33 O LIG 1 -4.847 0.032 -1.809 0.00 0.00 -0.450 OA BRANCH 33 35 ATOM 34 C LIG 1 -4.938 -1.138 0.371 0.00 0.00 +0.082 A ATOM 35 C LIG 1 -4.389 -0.894 -0.898 0.00 0.00 +0.141 A ATOM 36 C LIG 1 -3.333 -1.695 -1.354 0.00 0.00 +0.050 A ATOM 37 C LIG 1 -2.777 -2.668 -0.524 0.00 0.00 +0.042 A ATOM 38 C LIG 1 -3.275 -2.836 0.763 0.00 0.00 +0.124 A ATOM 39 F LIG 1 -2.720 -3.750 1.568 0.00 0.00 -0.205 F ATOM 40 C LIG 1 -4.342 -2.077 1.222 0.00 0.00 +0.055 A BRANCH 34 42 ATOM 41 N LIG 1 -7.375 -0.549 0.448 0.00 0.00 -0.291 N ATOM 42 C LIG 1 -6.063 -0.369 0.919 0.00 0.00 +0.251 C ATOM 43 O LIG 1 -5.780 0.437 1.805 0.00 0.00 -0.270 OA BRANCH 41 44 ATOM 44 C LIG 1 -8.366 0.513 0.874 0.00 0.00 +0.088 C ATOM 45 C LIG 1 -9.487 0.898 -0.110 0.00 0.00 +0.098 C ATOM 46 C LIG 1 -10.429 1.002 1.113 0.00 0.00 +0.252 C ATOM 47 F LIG 1 -11.674 0.506 0.931 0.00 0.00 -0.206 F ATOM 48 F LIG 1 -10.575 2.243 1.629 0.00 0.00 -0.206 F ATOM 49 C LIG 1 -9.452 0.076 1.873 0.00 0.00 +0.098 C ENDBRANCH 41 44 BRANCH 41 51 ATOM 50 C LIG 1 -7.653 -3.049 0.646 0.00 0.00 +0.028 C ATOM 51 C LIG 1 -7.899 -1.789 -0.187 0.00 0.00 +0.070 C ATOM 52 C LIG 1 -7.478 -1.979 -1.641 0.00 0.00 +0.028 C ENDBRANCH 41 51 ENDBRANCH 34 42 ENDBRANCH 33 35 ENDBRANCH 1 33 TORSDOF 12