REMARK Name = BDB035614 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.313 -0.532 -1.781 0.00 0.00 -0.263 N ATOM 2 C LIG 1 0.920 -1.134 -0.674 0.00 0.00 +0.251 C ATOM 3 O LIG 1 0.451 -1.706 0.293 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 2.370 -0.963 -0.836 0.00 0.00 +0.043 A ATOM 5 C LIG 1 3.388 -1.392 -0.005 0.00 0.00 +0.018 A ATOM 6 C LIG 1 4.710 -1.099 -0.372 0.00 0.00 -0.032 A ATOM 7 C LIG 1 4.954 -0.402 -1.580 0.00 0.00 +0.017 A ATOM 8 C LIG 1 3.904 0.029 -2.417 0.00 0.00 +0.061 A ATOM 9 C LIG 1 2.606 -0.268 -2.015 0.00 0.00 -0.006 A ATOM 10 C LIG 1 1.304 0.048 -2.677 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -3.419 -0.985 -1.452 0.00 0.00 -0.035 A ATOM 12 C LIG 1 -2.030 -1.056 -1.205 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -1.083 -0.460 -2.050 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -1.559 0.214 -3.182 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -2.927 0.288 -3.454 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -3.850 -0.306 -2.596 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 -4.382 -1.647 -0.467 0.00 0.00 +0.090 C BRANCH 17 18 ATOM 18 C LIG 1 -5.498 -2.421 -1.132 0.00 0.00 +0.141 A ATOM 19 N LIG 1 -6.775 -2.011 -1.434 0.00 0.00 -0.320 N ATOM 20 C LIG 1 -7.408 -0.739 -1.218 0.00 0.00 +0.151 C ATOM 21 C LIG 1 -7.395 -3.081 -2.010 0.00 0.00 +0.224 A ATOM 22 N LIG 1 -6.568 -4.093 -2.065 0.00 0.00 -0.138 NA ATOM 23 N LIG 1 -5.382 -3.683 -1.515 0.00 0.00 -0.134 NA ENDBRANCH 17 18 BRANCH 17 26 ATOM 24 C LIG 1 -4.476 0.984 1.967 0.00 0.00 +0.119 C ATOM 25 C LIG 1 -5.001 0.832 0.518 0.00 0.00 +0.036 C ATOM 26 C LIG 1 -4.809 -0.709 0.675 0.00 0.00 +0.009 C ATOM 27 C LIG 1 -3.732 -0.353 1.747 0.00 0.00 +0.036 C BRANCH 24 28 ATOM 28 O LIG 1 -3.635 2.126 2.227 0.00 0.00 -0.377 OA BRANCH 28 30 ATOM 29 C LIG 1 -4.534 3.610 3.893 0.00 0.00 +0.034 C ATOM 30 C LIG 1 -4.296 3.374 2.415 0.00 0.00 +0.157 C ENDBRANCH 28 30 ENDBRANCH 24 28 ENDBRANCH 17 26 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 31 ATOM 31 C LIG 1 4.166 0.779 -3.694 0.00 0.00 +0.418 C ATOM 32 F LIG 1 5.485 1.006 -3.939 0.00 0.00 -0.166 F ATOM 33 F LIG 1 3.687 0.121 -4.785 0.00 0.00 -0.166 F ATOM 34 F LIG 1 3.564 2.000 -3.706 0.00 0.00 -0.166 F ENDBRANCH 8 31 BRANCH 6 35 ATOM 35 C LIG 1 5.865 -1.550 0.499 0.00 0.00 +0.116 C BRANCH 35 36 ATOM 36 N LIG 1 5.855 -0.967 1.840 0.00 0.00 -0.307 NA ATOM 37 H LIG 1 4.901 -0.885 2.186 0.00 0.00 +0.123 HD BRANCH 36 38 ATOM 38 C LIG 1 6.670 0.245 1.987 0.00 0.00 +0.017 C ATOM 39 C LIG 1 8.180 -0.122 1.935 0.00 0.00 +0.022 C ATOM 40 C LIG 1 8.363 0.700 3.228 0.00 0.00 +0.004 C ATOM 41 C LIG 1 6.867 0.457 3.520 0.00 0.00 +0.022 C ATOM 42 C LIG 1 6.177 1.463 1.231 0.00 0.00 +0.027 C ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 6 35 TORSDOF 10