REMARK Name = BDB042947 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.459 2.687 -2.034 0.00 0.00 +0.280 A ATOM 2 C LIG 1 -1.102 2.601 -1.684 0.00 0.00 +0.187 A ATOM 3 N LIG 1 -0.179 3.091 -2.548 0.00 0.00 -0.214 NA ATOM 4 C LIG 1 -0.636 3.610 -3.698 0.00 0.00 +0.247 A ATOM 5 N LIG 1 -1.925 3.708 -4.062 0.00 0.00 -0.134 NA ATOM 6 N LIG 1 -2.857 3.239 -3.211 0.00 0.00 -0.106 NA ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -0.608 2.090 -0.495 0.00 0.00 -0.310 N ATOM 8 C LIG 1 0.811 1.698 -0.453 0.00 0.00 +0.116 C ATOM 9 C LIG 1 0.875 0.626 0.641 0.00 0.00 +0.013 C ATOM 10 C LIG 1 2.227 0.421 1.365 0.00 0.00 +0.094 C ATOM 11 N LIG 1 2.571 -0.583 0.321 0.00 0.00 -0.298 NA ATOM 12 C LIG 1 1.113 -0.820 0.126 0.00 0.00 +0.094 C ATOM 13 C LIG 1 -0.374 0.838 1.481 0.00 0.00 +0.030 C ATOM 14 C LIG 1 -1.394 1.302 0.443 0.00 0.00 +0.107 C BRANCH 11 15 ATOM 15 C LIG 1 3.255 -1.764 0.892 0.00 0.00 +0.060 C BRANCH 15 16 ATOM 16 C LIG 1 3.241 -2.968 -0.109 0.00 0.00 +0.000 C ATOM 17 C LIG 1 3.913 -4.218 0.470 0.00 0.00 +0.009 C ATOM 18 C LIG 1 3.795 -2.687 -1.508 0.00 0.00 +0.009 C ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 C LIG 1 4.653 -1.374 1.452 0.00 0.00 +0.034 C BRANCH 19 20 ATOM 20 C LIG 1 5.577 -0.605 0.501 0.00 0.00 +0.082 C BRANCH 20 21 ATOM 21 N LIG 1 6.884 -0.291 1.095 0.00 0.00 -0.314 NA ATOM 22 H LIG 1 7.502 0.041 0.354 0.00 0.00 +0.122 HD BRANCH 21 23 ATOM 23 C LIG 1 6.866 0.701 2.178 0.00 0.00 +0.047 C ATOM 24 C LIG 1 6.444 2.093 1.705 0.00 0.00 +0.023 C ATOM 25 C LIG 1 8.278 0.764 2.767 0.00 0.00 +0.023 C ENDBRANCH 21 23 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 11 15 ENDBRANCH 2 7 BRANCH 1 26 ATOM 26 O LIG 1 -3.431 2.238 -1.146 0.00 0.00 -0.434 OA BRANCH 26 28 ATOM 27 C LIG 1 -5.229 0.845 -1.932 0.00 0.00 +0.082 A ATOM 28 C LIG 1 -4.706 2.111 -1.641 0.00 0.00 +0.143 A ATOM 29 C LIG 1 -5.512 3.248 -1.772 0.00 0.00 +0.050 A ATOM 30 C LIG 1 -6.808 3.123 -2.275 0.00 0.00 +0.042 A ATOM 31 C LIG 1 -7.287 1.867 -2.637 0.00 0.00 +0.124 A ATOM 32 F LIG 1 -8.524 1.754 -3.136 0.00 0.00 -0.205 F ATOM 33 C LIG 1 -6.508 0.726 -2.481 0.00 0.00 +0.055 A BRANCH 27 35 ATOM 34 N LIG 1 -4.667 -1.312 -0.808 0.00 0.00 -0.295 N ATOM 35 C LIG 1 -4.403 -0.365 -1.806 0.00 0.00 +0.250 C ATOM 36 O LIG 1 -3.517 -0.508 -2.647 0.00 0.00 -0.270 OA BRANCH 34 37 ATOM 37 C LIG 1 -5.469 -1.134 0.426 0.00 0.00 +0.070 C ATOM 38 C LIG 1 -5.014 0.041 1.290 0.00 0.00 +0.028 C ATOM 39 C LIG 1 -6.977 -1.119 0.192 0.00 0.00 +0.028 C ENDBRANCH 34 37 BRANCH 34 41 ATOM 40 C LIG 1 -2.610 -2.569 -0.199 0.00 0.00 +0.024 C ATOM 41 C LIG 1 -3.945 -2.584 -0.927 0.00 0.00 +0.105 C ENDBRANCH 34 41 ENDBRANCH 27 35 ENDBRANCH 26 28 ENDBRANCH 1 26 TORSDOF 12