REMARK Name = BDB042888 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.682 -0.050 2.500 0.00 0.00 +0.096 A ATOM 2 C LIG 1 -3.571 -1.134 2.647 0.00 0.00 +0.261 A ATOM 3 N LIG 1 -4.353 -1.341 3.745 0.00 0.00 -0.109 NA ATOM 4 N LIG 1 -4.366 -0.433 4.744 0.00 0.00 -0.154 NA ATOM 5 C LIG 1 -3.624 0.677 4.607 0.00 0.00 +0.137 A ATOM 6 C LIG 1 -2.789 0.900 3.522 0.00 0.00 +0.050 A ENDROOT BRANCH 1 11 ATOM 7 N LIG 1 1.905 2.103 0.564 0.00 0.00 -0.298 NA ATOM 8 C LIG 1 1.611 0.749 1.073 0.00 0.00 +0.094 C ATOM 9 C LIG 1 0.216 0.861 0.390 0.00 0.00 +0.013 C ATOM 10 C LIG 1 -0.914 1.306 1.325 0.00 0.00 +0.114 C ATOM 11 N LIG 1 -1.798 0.127 1.437 0.00 0.00 -0.325 N ATOM 12 C LIG 1 -1.173 -1.025 0.777 0.00 0.00 +0.106 C ATOM 13 C LIG 1 -0.295 -0.392 -0.298 0.00 0.00 +0.030 C ATOM 14 C LIG 1 0.895 1.934 -0.498 0.00 0.00 +0.094 C BRANCH 7 15 ATOM 15 C LIG 1 3.271 2.341 0.032 0.00 0.00 +0.059 C BRANCH 15 16 ATOM 16 C LIG 1 4.074 3.040 1.179 0.00 0.00 -0.000 C ATOM 17 C LIG 1 5.171 3.980 0.668 0.00 0.00 +0.009 C ATOM 18 C LIG 1 4.649 2.082 2.227 0.00 0.00 +0.009 C ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 C LIG 1 3.960 1.116 -0.633 0.00 0.00 +0.020 C BRANCH 19 20 ATOM 20 C LIG 1 5.236 1.429 -1.413 0.00 0.00 +0.017 C BRANCH 20 21 ATOM 21 C LIG 1 5.654 0.337 -2.417 0.00 0.00 +0.084 C BRANCH 21 22 ATOM 22 N LIG 1 6.022 -0.993 -1.923 0.00 0.00 -0.303 NA ATOM 23 C LIG 1 4.889 -1.878 -1.689 0.00 0.00 +0.105 C BRANCH 22 24 ATOM 24 C LIG 1 6.986 -1.030 -0.809 0.00 0.00 +0.112 C BRANCH 24 25 ATOM 25 C LIG 1 8.339 -0.343 -1.082 0.00 0.00 +0.174 C BRANCH 25 27 ATOM 26 C LIG 1 10.262 -0.382 -2.445 0.00 0.00 +0.194 C ATOM 27 O LIG 1 9.067 -1.059 -2.083 0.00 0.00 -0.382 OA ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 7 15 ENDBRANCH 1 11 BRANCH 2 28 ATOM 28 O LIG 1 -3.687 -2.048 1.604 0.00 0.00 -0.435 OA BRANCH 28 29 ATOM 29 C LIG 1 -4.880 -2.726 1.530 0.00 0.00 +0.143 A ATOM 30 C LIG 1 -6.041 -2.144 1.001 0.00 0.00 +0.082 A ATOM 31 C LIG 1 -7.235 -2.869 0.944 0.00 0.00 +0.055 A ATOM 32 C LIG 1 -7.238 -4.190 1.377 0.00 0.00 +0.124 A ATOM 33 F LIG 1 -8.373 -4.900 1.312 0.00 0.00 -0.205 F ATOM 34 C LIG 1 -6.080 -4.797 1.862 0.00 0.00 +0.042 A ATOM 35 C LIG 1 -4.893 -4.065 1.936 0.00 0.00 +0.050 A BRANCH 30 36 ATOM 36 C LIG 1 -6.053 -0.757 0.506 0.00 0.00 +0.251 C ATOM 37 N LIG 1 -5.683 -0.505 -0.825 0.00 0.00 -0.292 N ATOM 38 O LIG 1 -6.428 0.102 1.300 0.00 0.00 -0.270 OA BRANCH 37 39 ATOM 39 C LIG 1 -5.343 -1.573 -1.797 0.00 0.00 +0.070 C ATOM 40 C LIG 1 -6.387 -1.673 -2.913 0.00 0.00 +0.028 C ATOM 41 C LIG 1 -3.932 -1.411 -2.363 0.00 0.00 +0.028 C ENDBRANCH 37 39 BRANCH 37 42 ATOM 42 C LIG 1 -5.690 0.897 -1.302 0.00 0.00 +0.070 C ATOM 43 C LIG 1 -4.663 1.765 -0.572 0.00 0.00 +0.028 C ATOM 44 C LIG 1 -7.085 1.527 -1.275 0.00 0.00 +0.028 C ENDBRANCH 37 42 ENDBRANCH 30 36 ENDBRANCH 28 29 ENDBRANCH 2 28 TORSDOF 15