REMARK Name = BDB042960 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.186 2.382 -0.745 0.00 0.00 +0.280 A ATOM 2 C LIG 1 -1.931 1.825 -0.458 0.00 0.00 +0.187 A ATOM 3 N LIG 1 -1.246 2.199 0.650 0.00 0.00 -0.214 NA ATOM 4 C LIG 1 -1.846 3.120 1.419 0.00 0.00 +0.247 A ATOM 5 N LIG 1 -3.029 3.710 1.167 0.00 0.00 -0.134 NA ATOM 6 N LIG 1 -3.707 3.341 0.055 0.00 0.00 -0.106 NA ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -1.323 0.893 -1.331 0.00 0.00 -0.310 N ATOM 8 C LIG 1 -0.900 -0.330 -0.607 0.00 0.00 +0.116 C ATOM 9 C LIG 1 0.604 -0.424 -0.811 0.00 0.00 +0.013 C ATOM 10 C LIG 1 1.472 -0.004 0.398 0.00 0.00 +0.094 C ATOM 11 N LIG 1 2.441 -1.079 -0.000 0.00 0.00 -0.298 NA ATOM 12 C LIG 1 1.280 -1.797 -0.608 0.00 0.00 +0.094 C ATOM 13 C LIG 1 0.857 0.334 -2.109 0.00 0.00 +0.030 C ATOM 14 C LIG 1 -0.140 1.484 -1.991 0.00 0.00 +0.107 C BRANCH 11 15 ATOM 15 C LIG 1 2.995 -1.772 1.189 0.00 0.00 +0.059 C BRANCH 15 16 ATOM 16 C LIG 1 3.922 -2.989 0.823 0.00 0.00 -0.000 C ATOM 17 C LIG 1 3.250 -4.064 -0.040 0.00 0.00 +0.009 C ATOM 18 C LIG 1 4.460 -3.688 2.084 0.00 0.00 +0.009 C ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 C LIG 1 3.758 -0.749 2.094 0.00 0.00 +0.020 C BRANCH 19 20 ATOM 20 C LIG 1 5.122 -0.219 1.614 0.00 0.00 +0.017 C BRANCH 20 21 ATOM 21 C LIG 1 5.086 0.559 0.290 0.00 0.00 +0.084 C BRANCH 21 22 ATOM 22 N LIG 1 6.346 1.209 -0.117 0.00 0.00 -0.303 NA ATOM 23 C LIG 1 7.427 0.247 -0.316 0.00 0.00 +0.105 C BRANCH 22 24 ATOM 24 C LIG 1 6.721 2.326 0.766 0.00 0.00 +0.112 C BRANCH 24 25 ATOM 25 C LIG 1 7.881 3.195 0.242 0.00 0.00 +0.171 C BRANCH 25 26 ATOM 26 O LIG 1 9.157 2.620 0.521 0.00 0.00 -0.394 OA ATOM 27 H LIG 1 9.186 2.423 1.472 0.00 0.00 +0.209 HD ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 11 15 ENDBRANCH 2 7 BRANCH 1 28 ATOM 28 O LIG 1 -3.946 2.124 -1.860 0.00 0.00 -0.434 OA BRANCH 28 30 ATOM 29 C LIG 1 -4.527 -0.247 -1.530 0.00 0.00 +0.082 A ATOM 30 C LIG 1 -4.066 0.829 -2.302 0.00 0.00 +0.143 A ATOM 31 C LIG 1 -3.782 0.629 -3.660 0.00 0.00 +0.050 A ATOM 32 C LIG 1 -3.898 -0.643 -4.223 0.00 0.00 +0.042 A ATOM 33 C LIG 1 -4.312 -1.708 -3.431 0.00 0.00 +0.124 A ATOM 34 F LIG 1 -4.415 -2.929 -3.972 0.00 0.00 -0.205 F ATOM 35 C LIG 1 -4.627 -1.526 -2.092 0.00 0.00 +0.055 A BRANCH 29 37 ATOM 36 N LIG 1 -6.087 0.455 0.263 0.00 0.00 -0.295 N ATOM 37 C LIG 1 -4.873 -0.130 -0.103 0.00 0.00 +0.250 C ATOM 38 O LIG 1 -4.064 -0.615 0.684 0.00 0.00 -0.270 OA BRANCH 36 39 ATOM 39 C LIG 1 -6.476 0.494 1.688 0.00 0.00 +0.070 C ATOM 40 C LIG 1 -5.556 1.390 2.517 0.00 0.00 +0.028 C ATOM 41 C LIG 1 -6.608 -0.900 2.305 0.00 0.00 +0.028 C ENDBRANCH 36 39 BRANCH 36 43 ATOM 42 C LIG 1 -8.144 -0.124 -0.995 0.00 0.00 +0.024 C ATOM 43 C LIG 1 -7.088 0.931 -0.701 0.00 0.00 +0.105 C ENDBRANCH 36 43 ENDBRANCH 29 37 ENDBRANCH 28 30 ENDBRANCH 1 28 TORSDOF 15