REMARK Name = BDB042861 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.497 -0.358 -0.045 0.00 0.00 +0.280 A ATOM 2 C LIG 1 -1.130 -0.456 -0.350 0.00 0.00 +0.187 A ATOM 3 N LIG 1 -0.723 -1.414 -1.209 0.00 0.00 -0.214 NA ATOM 4 C LIG 1 -1.672 -2.256 -1.661 0.00 0.00 +0.247 A ATOM 5 N LIG 1 -2.986 -2.212 -1.359 0.00 0.00 -0.134 NA ATOM 6 N LIG 1 -3.410 -1.237 -0.532 0.00 0.00 -0.106 NA ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -0.178 0.438 0.150 0.00 0.00 -0.310 N ATOM 8 C LIG 1 1.177 0.375 -0.421 0.00 0.00 +0.116 C ATOM 9 C LIG 1 2.089 0.922 0.684 0.00 0.00 +0.013 C ATOM 10 C LIG 1 3.239 1.864 0.249 0.00 0.00 +0.094 C ATOM 11 N LIG 1 4.065 0.645 0.027 0.00 0.00 -0.298 NA ATOM 12 C LIG 1 3.253 -0.024 1.091 0.00 0.00 +0.094 C ATOM 13 C LIG 1 1.169 1.396 1.798 0.00 0.00 +0.030 C ATOM 14 C LIG 1 -0.071 0.530 1.607 0.00 0.00 +0.107 C BRANCH 11 15 ATOM 15 C LIG 1 5.467 0.825 0.455 0.00 0.00 +0.061 C BRANCH 15 16 ATOM 16 C LIG 1 6.208 1.874 -0.440 0.00 0.00 +0.000 C ATOM 17 C LIG 1 7.588 2.240 0.132 0.00 0.00 +0.009 C ATOM 18 C LIG 1 6.343 1.498 -1.919 0.00 0.00 +0.009 C ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 C LIG 1 6.183 -0.551 0.556 0.00 0.00 +0.038 C BRANCH 19 20 ATOM 20 C LIG 1 5.881 -1.556 -0.562 0.00 0.00 +0.105 C BRANCH 20 21 ATOM 21 N LIG 1 6.611 -2.797 -0.391 0.00 0.00 -0.315 N ATOM 22 H LIG 1 7.380 -2.989 -1.016 0.00 0.00 +0.149 HD ATOM 23 C LIG 1 6.216 -3.755 0.504 0.00 0.00 +0.210 C ATOM 24 O LIG 1 5.288 -3.618 1.291 0.00 0.00 -0.276 OA ATOM 25 C LIG 1 7.054 -4.999 0.469 0.00 0.00 +0.109 C ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 11 15 ENDBRANCH 2 7 BRANCH 1 26 ATOM 26 O LIG 1 -2.986 0.646 0.768 0.00 0.00 -0.434 OA BRANCH 26 28 ATOM 27 C LIG 1 -5.011 1.783 0.115 0.00 0.00 +0.082 A ATOM 28 C LIG 1 -3.615 1.657 0.083 0.00 0.00 +0.143 A ATOM 29 C LIG 1 -2.844 2.615 -0.586 0.00 0.00 +0.050 A ATOM 30 C LIG 1 -3.469 3.668 -1.246 0.00 0.00 +0.042 A ATOM 31 C LIG 1 -4.859 3.778 -1.207 0.00 0.00 +0.124 A ATOM 32 F LIG 1 -5.452 4.802 -1.831 0.00 0.00 -0.205 F ATOM 33 C LIG 1 -5.638 2.855 -0.521 0.00 0.00 +0.055 A BRANCH 27 35 ATOM 34 N LIG 1 -6.645 -0.086 0.192 0.00 0.00 -0.295 N ATOM 35 C LIG 1 -5.831 0.828 0.879 0.00 0.00 +0.250 C ATOM 36 O LIG 1 -5.755 0.900 2.102 0.00 0.00 -0.270 OA BRANCH 34 37 ATOM 37 C LIG 1 -7.360 -1.076 1.022 0.00 0.00 +0.070 C ATOM 38 C LIG 1 -8.668 -1.570 0.421 0.00 0.00 +0.028 C ATOM 39 C LIG 1 -6.450 -2.260 1.377 0.00 0.00 +0.028 C ENDBRANCH 34 37 BRANCH 34 41 ATOM 40 C LIG 1 -7.580 0.282 -2.096 0.00 0.00 +0.024 C ATOM 41 C LIG 1 -6.485 -0.348 -1.246 0.00 0.00 +0.105 C ENDBRANCH 34 41 ENDBRANCH 27 35 ENDBRANCH 26 28 ENDBRANCH 1 26 TORSDOF 11