REMARK Name = BDB042979 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.342 -0.006 3.038 0.00 0.00 +0.187 A ATOM 2 C LIG 1 -3.696 -0.098 2.693 0.00 0.00 +0.280 A ATOM 3 N LIG 1 -4.677 0.371 3.506 0.00 0.00 -0.106 NA ATOM 4 N LIG 1 -4.336 0.922 4.686 0.00 0.00 -0.134 NA ATOM 5 C LIG 1 -3.032 0.984 4.999 0.00 0.00 +0.247 A ATOM 6 N LIG 1 -2.021 0.540 4.237 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 11 ATOM 7 N LIG 1 2.674 0.807 1.497 0.00 0.00 -0.298 NA ATOM 8 C LIG 1 2.424 -0.633 1.624 0.00 0.00 +0.094 C ATOM 9 C LIG 1 0.916 -0.316 1.405 0.00 0.00 +0.013 C ATOM 10 C LIG 1 0.077 -0.077 2.667 0.00 0.00 +0.116 C ATOM 11 N LIG 1 -1.284 -0.484 2.286 0.00 0.00 -0.310 N ATOM 12 C LIG 1 -1.351 -0.826 0.874 0.00 0.00 +0.107 C ATOM 13 C LIG 1 0.083 -1.241 0.535 0.00 0.00 +0.030 C ATOM 14 C LIG 1 1.443 0.981 0.715 0.00 0.00 +0.094 C BRANCH 7 15 ATOM 15 C LIG 1 3.912 1.252 0.835 0.00 0.00 +0.062 C BRANCH 15 16 ATOM 16 C LIG 1 4.862 1.718 2.005 0.00 0.00 +0.000 C ATOM 17 C LIG 1 4.199 2.800 2.881 0.00 0.00 +0.009 C ATOM 18 C LIG 1 6.211 2.269 1.517 0.00 0.00 +0.009 C ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 C LIG 1 4.652 0.274 -0.124 0.00 0.00 +0.052 C BRANCH 19 20 ATOM 20 C LIG 1 3.943 -0.079 -1.440 0.00 0.00 +0.133 C BRANCH 20 21 ATOM 21 O LIG 1 3.789 1.135 -2.193 0.00 0.00 -0.378 OA ATOM 22 C LIG 1 2.801 1.063 -3.213 0.00 0.00 +0.194 C ENDBRANCH 20 21 BRANCH 20 23 ATOM 23 C LIG 1 4.677 -1.205 -2.239 0.00 0.00 +0.115 C BRANCH 23 24 ATOM 24 N LIG 1 6.087 -1.090 -2.661 0.00 0.00 -0.303 NA ATOM 25 C LIG 1 7.041 -1.429 -1.610 0.00 0.00 +0.105 C BRANCH 24 27 ATOM 26 C LIG 1 7.722 0.150 -4.086 0.00 0.00 +0.020 C ATOM 27 C LIG 1 6.390 0.174 -3.340 0.00 0.00 +0.081 C ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 7 15 ENDBRANCH 1 11 BRANCH 2 28 ATOM 28 O LIG 1 -4.086 -0.662 1.490 0.00 0.00 -0.434 OA BRANCH 28 29 ATOM 29 C LIG 1 -5.206 -1.462 1.547 0.00 0.00 +0.143 A ATOM 30 C LIG 1 -6.299 -1.196 0.717 0.00 0.00 +0.082 A ATOM 31 C LIG 1 -7.445 -1.998 0.766 0.00 0.00 +0.055 A ATOM 32 C LIG 1 -7.466 -3.092 1.620 0.00 0.00 +0.124 A ATOM 33 F LIG 1 -8.552 -3.874 1.663 0.00 0.00 -0.205 F ATOM 34 C LIG 1 -6.370 -3.399 2.423 0.00 0.00 +0.042 A ATOM 35 C LIG 1 -5.234 -2.587 2.384 0.00 0.00 +0.050 A BRANCH 30 36 ATOM 36 C LIG 1 -6.309 -0.036 -0.191 0.00 0.00 +0.250 C ATOM 37 N LIG 1 -5.920 -0.224 -1.522 0.00 0.00 -0.295 N ATOM 38 O LIG 1 -6.718 1.023 0.277 0.00 0.00 -0.270 OA BRANCH 37 39 ATOM 39 C LIG 1 -5.999 0.912 -2.463 0.00 0.00 +0.070 C ATOM 40 C LIG 1 -7.438 1.384 -2.683 0.00 0.00 +0.028 C ATOM 41 C LIG 1 -5.075 2.070 -2.073 0.00 0.00 +0.028 C ENDBRANCH 37 39 BRANCH 37 42 ATOM 42 C LIG 1 -5.402 -1.492 -2.057 0.00 0.00 +0.105 C ATOM 43 C LIG 1 -3.896 -1.445 -2.281 0.00 0.00 +0.024 C ENDBRANCH 37 42 ENDBRANCH 30 36 ENDBRANCH 28 29 ENDBRANCH 2 28 TORSDOF 14