REMARK Name = BDB053984 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.013 -0.636 -0.537 0.00 0.00 +0.240 C ATOM 2 N LIG 1 5.098 -0.812 0.488 0.00 0.00 -0.280 N ATOM 3 C LIG 1 5.386 -0.584 1.928 0.00 0.00 +0.189 C ATOM 4 C LIG 1 4.136 -0.600 2.840 0.00 0.00 +0.069 C ATOM 5 C LIG 1 2.892 -0.127 2.138 0.00 0.00 -0.040 A ATOM 6 C LIG 1 2.708 -0.508 0.800 0.00 0.00 -0.023 A ATOM 7 C LIG 1 1.540 -0.135 0.118 0.00 0.00 +0.051 A ATOM 8 C LIG 1 0.561 0.619 0.766 0.00 0.00 +0.121 A ATOM 9 C LIG 1 0.751 0.983 2.103 0.00 0.00 +0.046 A ATOM 10 C LIG 1 1.905 0.610 2.793 0.00 0.00 +0.007 A ATOM 11 C LIG 1 3.783 -1.339 0.144 0.00 0.00 +0.144 C ATOM 12 O LIG 1 5.800 -0.962 -1.702 0.00 0.00 -0.271 OA ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 8.447 -0.493 -0.715 0.00 0.00 +0.006 C ATOM 14 C LIG 1 7.314 -0.014 -0.177 0.00 0.00 +0.065 C BRANCH 13 15 ATOM 15 C LIG 1 9.804 0.076 -0.457 0.00 0.00 +0.187 C BRANCH 15 16 ATOM 16 O LIG 1 10.476 0.285 -1.695 0.00 0.00 -0.376 OA BRANCH 16 18 ATOM 17 C LIG 1 11.012 2.648 -1.792 0.00 0.00 +0.034 C ATOM 18 C LIG 1 10.156 1.519 -2.337 0.00 0.00 +0.157 C ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 1 14 BRANCH 3 19 ATOM 19 C LIG 1 6.355 -1.615 2.521 0.00 0.00 +0.326 C ATOM 20 O LIG 1 6.861 -1.545 3.632 0.00 0.00 -0.249 OA BRANCH 19 21 ATOM 21 O LIG 1 6.596 -2.686 1.741 0.00 0.00 -0.479 OA ATOM 22 H LIG 1 7.212 -3.246 2.256 0.00 0.00 +0.295 HD ENDBRANCH 19 21 ENDBRANCH 3 19 BRANCH 8 23 ATOM 23 O LIG 1 -0.620 1.048 0.232 0.00 0.00 -0.492 OA BRANCH 23 24 ATOM 24 C LIG 1 -0.886 0.819 -1.155 0.00 0.00 +0.235 C BRANCH 24 25 ATOM 25 C LIG 1 -1.512 -0.555 -1.394 0.00 0.00 +0.100 C BRANCH 25 26 ATOM 26 C LIG 1 -2.911 -0.635 -0.896 0.00 0.00 +0.086 A ATOM 27 C LIG 1 -3.385 -0.924 0.360 0.00 0.00 +0.126 A ATOM 28 C LIG 1 -2.770 -1.245 1.659 0.00 0.00 +0.088 C ATOM 29 O LIG 1 -4.746 -0.875 0.314 0.00 0.00 -0.441 OA ATOM 30 C LIG 1 -5.063 -0.550 -0.995 0.00 0.00 +0.220 A ATOM 31 N LIG 1 -3.974 -0.401 -1.738 0.00 0.00 -0.214 NA BRANCH 30 32 ATOM 32 C LIG 1 -6.396 -0.401 -1.470 0.00 0.00 +0.063 C ATOM 33 C LIG 1 -7.465 -0.633 -0.690 0.00 0.00 -0.022 C BRANCH 33 34 ATOM 34 C LIG 1 -8.884 -0.497 -1.167 0.00 0.00 +0.027 C BRANCH 34 35 ATOM 35 C LIG 1 -9.638 0.572 -0.370 0.00 0.00 +0.007 C BRANCH 35 36 ATOM 36 C LIG 1 -11.054 0.849 -0.909 0.00 0.00 -0.017 C ATOM 37 C LIG 1 -11.684 2.013 -0.138 0.00 0.00 +0.007 C ATOM 38 C LIG 1 -11.964 -0.378 -0.825 0.00 0.00 +0.007 C ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 30 32 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 8 23 TORSDOF 14