REMARK Name = BDB044692 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.261 -1.115 0.219 0.00 0.00 +0.242 C ATOM 2 N LIG 1 -1.520 -1.116 0.794 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.616 -0.640 1.684 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.135 -1.156 -1.010 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -2.718 -1.082 -0.059 0.00 0.00 +0.102 C BRANCH 5 6 ATOM 6 C LIG 1 -3.902 -1.766 0.659 0.00 0.00 +0.028 C BRANCH 6 7 ATOM 7 C LIG 1 -3.702 -3.268 0.959 0.00 0.00 -0.009 C ATOM 8 C LIG 1 -3.378 -4.066 -0.320 0.00 0.00 +0.003 C ATOM 9 C LIG 1 -3.748 -5.538 -0.185 0.00 0.00 +0.000 C ATOM 10 C LIG 1 -5.245 -5.729 0.055 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -5.899 -4.545 0.761 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -4.929 -3.834 1.703 0.00 0.00 +0.003 C ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 13 ATOM 13 C LIG 1 -3.081 0.385 -0.458 0.00 0.00 +0.135 C BRANCH 13 14 ATOM 14 O LIG 1 -1.903 1.162 -0.707 0.00 0.00 -0.390 OA ATOM 15 H LIG 1 -1.324 0.608 -1.278 0.00 0.00 +0.210 HD ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C LIG 1 -3.960 0.441 -1.723 0.00 0.00 +0.046 C BRANCH 16 17 ATOM 17 C LIG 1 -4.338 1.872 -2.169 0.00 0.00 +0.080 C BRANCH 17 18 ATOM 18 C LIG 1 -5.263 2.502 -1.128 0.00 0.00 +0.216 C ATOM 19 N LIG 1 -4.602 3.204 -0.144 0.00 0.00 -0.315 N ATOM 20 H LIG 1 -3.591 3.297 -0.199 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -6.480 2.348 -1.131 0.00 0.00 -0.276 OA BRANCH 19 22 ATOM 22 C LIG 1 -5.308 3.828 0.956 0.00 0.00 +0.105 C BRANCH 22 23 ATOM 23 C LIG 1 -5.973 5.151 0.573 0.00 0.00 +0.033 C BRANCH 23 24 ATOM 24 C LIG 1 -4.995 6.279 0.233 0.00 0.00 +0.079 C BRANCH 24 25 ATOM 25 N LIG 1 -4.185 6.718 1.362 0.00 0.00 -0.330 NA ATOM 26 H LIG 1 -4.778 6.895 2.173 0.00 0.00 +0.118 HD ATOM 27 H LIG 1 -3.523 5.992 1.629 0.00 0.00 +0.118 HD ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 17 18 BRANCH 17 28 ATOM 28 C LIG 1 -4.989 1.942 -3.583 0.00 0.00 -0.005 C ATOM 29 C LIG 1 -3.909 1.949 -4.674 0.00 0.00 +0.008 C ATOM 30 C LIG 1 -5.997 0.827 -3.880 0.00 0.00 +0.008 C ENDBRANCH 17 28 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 5 13 ENDBRANCH 2 5 BRANCH 1 31 ATOM 31 C LIG 1 0.968 -1.103 1.174 0.00 0.00 +0.205 C BRANCH 31 32 ATOM 32 O LIG 1 2.013 -0.299 0.605 0.00 0.00 -0.355 OA BRANCH 32 33 ATOM 33 C LIG 1 2.823 -1.006 -0.344 0.00 0.00 +0.209 C BRANCH 33 34 ATOM 34 C LIG 1 4.113 -1.585 0.296 0.00 0.00 +0.245 C ATOM 35 N LIG 1 4.960 -0.781 1.069 0.00 0.00 -0.299 N ATOM 36 C LIG 1 4.953 0.682 1.013 0.00 0.00 +0.110 C ATOM 37 C LIG 1 5.559 1.327 2.254 0.00 0.00 +0.050 C ATOM 38 C LIG 1 6.942 0.764 2.577 0.00 0.00 +0.124 C ATOM 39 C LIG 1 6.829 -0.753 2.720 0.00 0.00 +0.050 C ATOM 40 C LIG 1 6.232 -1.386 1.466 0.00 0.00 +0.110 C ATOM 41 O LIG 1 4.375 -2.780 0.117 0.00 0.00 -0.273 OA BRANCH 38 42 ATOM 42 O LIG 1 7.927 1.020 1.571 0.00 0.00 -0.351 OA BRANCH 42 43 ATOM 43 C LIG 1 8.276 2.390 1.417 0.00 0.00 +0.322 C BRANCH 43 44 ATOM 44 O LIG 1 7.455 3.033 0.449 0.00 0.00 -0.357 OA ATOM 45 C LIG 1 7.808 2.635 -0.871 0.00 0.00 +0.196 C ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 38 42 ENDBRANCH 33 34 BRANCH 33 46 ATOM 46 C LIG 1 3.093 -0.091 -1.546 0.00 0.00 +0.076 C BRANCH 46 47 ATOM 47 C LIG 1 3.686 -0.811 -2.731 0.00 0.00 -0.044 A ATOM 48 C LIG 1 5.062 -0.757 -2.987 0.00 0.00 +0.004 A ATOM 49 C LIG 1 5.607 -1.442 -4.071 0.00 0.00 +0.000 A ATOM 50 C LIG 1 4.782 -2.200 -4.903 0.00 0.00 +0.000 A ATOM 51 C LIG 1 3.411 -2.264 -4.657 0.00 0.00 +0.000 A ATOM 52 C LIG 1 2.865 -1.574 -3.575 0.00 0.00 +0.004 A ENDBRANCH 46 47 ENDBRANCH 33 46 ENDBRANCH 32 33 ENDBRANCH 31 32 BRANCH 31 53 ATOM 53 C LIG 1 0.683 -0.558 2.581 0.00 0.00 +0.041 C BRANCH 53 54 ATOM 54 C LIG 1 1.940 -0.551 3.457 0.00 0.00 +0.003 C BRANCH 54 56 ATOM 55 C LIG 1 2.876 -0.262 5.774 0.00 0.00 +0.004 C ATOM 56 C LIG 1 1.629 -0.176 4.906 0.00 0.00 -0.003 C ENDBRANCH 54 56 ENDBRANCH 53 54 ENDBRANCH 31 53 ENDBRANCH 1 31 TORSDOF 25