REMARK Name = BDB053998 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.540 -2.174 -0.544 0.00 0.00 +0.240 C ATOM 2 N LIG 1 -5.131 -1.861 0.735 0.00 0.00 -0.280 N ATOM 3 C LIG 1 -4.854 -2.984 1.681 0.00 0.00 +0.189 C ATOM 4 C LIG 1 -3.990 -2.581 2.899 0.00 0.00 +0.069 C ATOM 5 C LIG 1 -2.908 -1.609 2.511 0.00 0.00 -0.040 A ATOM 6 C LIG 1 -3.259 -0.575 1.632 0.00 0.00 -0.023 A ATOM 7 C LIG 1 -2.304 0.381 1.274 0.00 0.00 +0.051 A ATOM 8 C LIG 1 -1.005 0.313 1.786 0.00 0.00 +0.121 A ATOM 9 C LIG 1 -0.665 -0.718 2.665 0.00 0.00 +0.046 A ATOM 10 C LIG 1 -1.617 -1.674 3.033 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -4.681 -0.522 1.138 0.00 0.00 +0.144 C ATOM 12 O LIG 1 -5.774 -3.334 -0.884 0.00 0.00 -0.271 OA ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 -6.871 -0.341 -1.410 0.00 0.00 +0.005 C ATOM 14 C LIG 1 -5.760 -1.083 -1.512 0.00 0.00 +0.067 C BRANCH 13 17 ATOM 15 C LIG 1 -8.670 2.557 -3.178 0.00 0.00 +0.035 C ATOM 16 C LIG 1 -8.307 1.458 -2.232 0.00 0.00 -0.030 C ATOM 17 C LIG 1 -7.192 0.720 -2.336 0.00 0.00 -0.004 C ENDBRANCH 13 17 ENDBRANCH 1 14 BRANCH 3 18 ATOM 18 C LIG 1 -6.131 -3.678 2.201 0.00 0.00 +0.326 C ATOM 19 O LIG 1 -6.357 -3.905 3.383 0.00 0.00 -0.249 OA BRANCH 18 20 ATOM 20 O LIG 1 -6.972 -4.120 1.240 0.00 0.00 -0.479 OA ATOM 21 H LIG 1 -6.617 -3.995 0.327 0.00 0.00 +0.295 HD ENDBRANCH 18 20 ENDBRANCH 3 18 BRANCH 8 22 ATOM 22 O LIG 1 -0.172 1.306 1.352 0.00 0.00 -0.492 OA BRANCH 22 23 ATOM 23 C LIG 1 1.139 1.360 1.925 0.00 0.00 +0.235 C BRANCH 23 24 ATOM 24 C LIG 1 1.883 2.556 1.331 0.00 0.00 +0.100 C BRANCH 24 25 ATOM 25 C LIG 1 2.399 2.279 -0.036 0.00 0.00 +0.086 A ATOM 26 C LIG 1 1.744 2.279 -1.245 0.00 0.00 +0.126 A ATOM 27 C LIG 1 0.361 2.526 -1.683 0.00 0.00 +0.088 C ATOM 28 O LIG 1 2.651 1.948 -2.207 0.00 0.00 -0.441 OA ATOM 29 C LIG 1 3.849 1.754 -1.543 0.00 0.00 +0.220 A ATOM 30 N LIG 1 3.720 1.950 -0.237 0.00 0.00 -0.214 NA BRANCH 29 31 ATOM 31 C LIG 1 5.031 1.383 -2.244 0.00 0.00 +0.063 C ATOM 32 C LIG 1 6.211 1.245 -1.618 0.00 0.00 -0.022 C BRANCH 32 33 ATOM 33 C LIG 1 7.483 0.851 -2.315 0.00 0.00 +0.027 C BRANCH 33 34 ATOM 34 C LIG 1 8.014 -0.519 -1.870 0.00 0.00 +0.007 C BRANCH 34 35 ATOM 35 C LIG 1 9.085 -0.476 -0.762 0.00 0.00 -0.017 C ATOM 36 C LIG 1 8.592 0.162 0.536 0.00 0.00 +0.007 C ATOM 37 C LIG 1 9.586 -1.894 -0.476 0.00 0.00 +0.007 C ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 29 31 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 8 22 TORSDOF 12