REMARK Name = BDB048426 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.121 -0.651 -1.529 0.00 0.00 -0.033 A ATOM 2 C LIG 1 0.133 -0.619 -0.532 0.00 0.00 +0.008 A ATOM 3 C LIG 1 -1.218 -0.547 -0.873 0.00 0.00 +0.046 A ATOM 4 C LIG 1 -1.590 -0.524 -2.215 0.00 0.00 +0.121 A ATOM 5 C LIG 1 -0.623 -0.531 -3.216 0.00 0.00 +0.046 A ATOM 6 C LIG 1 0.729 -0.605 -2.875 0.00 0.00 +0.008 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 2.584 -0.711 -1.148 0.00 0.00 +0.120 C BRANCH 7 8 ATOM 8 N LIG 1 3.109 0.583 -0.640 0.00 0.00 -0.288 NA BRANCH 8 9 ATOM 9 C LIG 1 4.439 0.393 -0.018 0.00 0.00 +0.085 C BRANCH 9 10 ATOM 10 C LIG 1 4.358 -0.314 1.345 0.00 0.00 +0.015 C BRANCH 10 11 ATOM 11 C LIG 1 5.690 -0.301 2.107 0.00 0.00 +0.001 C BRANCH 11 12 ATOM 12 C LIG 1 6.784 -1.130 1.424 0.00 0.00 +0.000 C BRANCH 12 13 ATOM 13 C LIG 1 8.075 -1.214 2.247 0.00 0.00 -0.000 C BRANCH 13 15 ATOM 14 C LIG 1 8.741 1.261 2.111 0.00 0.00 +0.004 C ATOM 15 C LIG 1 9.144 -0.184 1.872 0.00 0.00 -0.003 C ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 BRANCH 8 16 ATOM 16 C LIG 1 3.231 1.564 -1.772 0.00 0.00 +0.205 C BRANCH 16 17 ATOM 17 C LIG 1 2.067 2.553 -1.731 0.00 0.00 +0.319 C ATOM 18 O LIG 1 1.803 3.344 -2.625 0.00 0.00 -0.250 OA BRANCH 17 19 ATOM 19 O LIG 1 1.397 2.512 -0.552 0.00 0.00 -0.480 OA ATOM 20 H LIG 1 1.780 1.750 -0.055 0.00 0.00 +0.295 HD ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 8 16 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 21 ATOM 21 O LIG 1 -2.898 -0.403 -2.592 0.00 0.00 -0.492 OA BRANCH 21 22 ATOM 22 C LIG 1 -3.656 -1.581 -2.275 0.00 0.00 +0.235 C BRANCH 22 23 ATOM 23 C LIG 1 -5.128 -1.310 -2.582 0.00 0.00 +0.100 C BRANCH 23 24 ATOM 24 C LIG 1 -5.783 -0.493 -1.524 0.00 0.00 +0.086 A ATOM 25 C LIG 1 -5.708 0.862 -1.279 0.00 0.00 +0.126 A ATOM 26 C LIG 1 -4.999 1.996 -1.897 0.00 0.00 +0.088 C ATOM 27 O LIG 1 -6.485 1.134 -0.189 0.00 0.00 -0.440 OA ATOM 28 C LIG 1 -7.001 -0.082 0.176 0.00 0.00 +0.228 A ATOM 29 N LIG 1 -6.606 -1.083 -0.589 0.00 0.00 -0.214 NA BRANCH 28 30 ATOM 30 C LIG 1 -7.893 -0.101 1.334 0.00 0.00 +0.037 A ATOM 31 C LIG 1 -8.213 1.065 2.046 0.00 0.00 +0.013 A ATOM 32 C LIG 1 -9.070 1.016 3.149 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -9.618 -0.199 3.555 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -9.311 -1.366 2.859 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -8.454 -1.317 1.756 0.00 0.00 +0.013 A ENDBRANCH 28 30 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 4 21 TORSDOF 16