REMARK Name = BDB057759 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.594 0.462 -0.686 0.00 0.00 +0.002 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.234 1.436 0.157 0.00 0.00 +0.002 C BRANCH 2 3 ATOM 3 C LIG 1 -1.739 1.315 -0.096 0.00 0.00 +0.028 C BRANCH 3 4 ATOM 4 C LIG 1 -2.151 1.505 -1.557 0.00 0.00 +0.160 C BRANCH 4 5 ATOM 5 O LIG 1 -3.567 1.393 -1.723 0.00 0.00 -0.374 OA BRANCH 5 6 ATOM 6 C LIG 1 -4.052 0.053 -1.601 0.00 0.00 +0.147 C ATOM 7 C LIG 1 -5.200 -0.082 -0.547 0.00 0.00 +0.132 C ATOM 8 C LIG 1 -5.972 -1.234 -1.127 0.00 0.00 -0.021 A ATOM 9 C LIG 1 -5.671 -1.416 -2.483 0.00 0.00 -0.040 A ATOM 10 C LIG 1 -6.315 -2.382 -3.237 0.00 0.00 +0.004 A ATOM 11 C LIG 1 -7.275 -3.178 -2.609 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -7.581 -2.992 -1.252 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -6.928 -2.014 -0.500 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -4.655 -0.419 -2.943 0.00 0.00 +0.069 C BRANCH 7 15 ATOM 15 N LIG 1 -6.060 1.080 -0.470 0.00 0.00 -0.304 N ATOM 16 H LIG 1 -6.672 1.251 -1.257 0.00 0.00 +0.149 HD ATOM 17 C LIG 1 -5.802 2.137 0.376 0.00 0.00 +0.234 C ATOM 18 O LIG 1 -4.887 2.149 1.193 0.00 0.00 -0.274 OA BRANCH 17 19 ATOM 19 C LIG 1 -6.688 3.356 0.072 0.00 0.00 +0.162 C ATOM 20 N LIG 1 -8.111 3.083 -0.185 0.00 0.00 -0.288 N ATOM 21 C LIG 1 -8.743 2.233 0.739 0.00 0.00 +0.237 C ATOM 22 O LIG 1 -8.591 2.353 1.957 0.00 0.00 -0.274 OA ATOM 23 C LIG 1 -8.741 4.400 -0.208 0.00 0.00 +0.109 C ATOM 24 C LIG 1 -7.868 5.331 0.649 0.00 0.00 +0.021 C ATOM 25 C LIG 1 -6.662 4.495 1.075 0.00 0.00 +0.033 C BRANCH 21 26 ATOM 26 C LIG 1 -9.600 1.080 0.130 0.00 0.00 +0.162 C BRANCH 26 27 ATOM 27 C LIG 1 -10.507 1.495 -1.060 0.00 0.00 +0.018 C ATOM 28 C LIG 1 -11.748 0.583 -1.214 0.00 0.00 +0.006 C ATOM 29 C LIG 1 -12.360 0.688 -2.605 0.00 0.00 +0.000 C ATOM 30 C LIG 1 -11.388 0.190 -3.676 0.00 0.00 +0.000 C ATOM 31 C LIG 1 -9.922 0.353 -3.278 0.00 0.00 +0.000 C ATOM 32 C LIG 1 -9.711 1.573 -2.389 0.00 0.00 +0.006 C ENDBRANCH 26 27 BRANCH 26 33 ATOM 33 N LIG 1 -10.379 0.588 1.276 0.00 0.00 -0.302 N ATOM 34 H LIG 1 -10.433 1.228 2.064 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 -10.452 -0.762 1.581 0.00 0.00 +0.230 C ATOM 36 O LIG 1 -10.012 -1.638 0.841 0.00 0.00 -0.274 OA BRANCH 35 37 ATOM 37 C LIG 1 -11.137 -1.039 2.941 0.00 0.00 +0.137 C ATOM 38 C LIG 1 -10.053 -1.206 4.003 0.00 0.00 +0.034 C BRANCH 37 39 ATOM 39 N LIG 1 -11.983 -2.252 2.902 0.00 0.00 -0.309 NA ATOM 40 H LIG 1 -12.342 -2.438 3.837 0.00 0.00 +0.122 HD ATOM 41 C LIG 1 -13.100 -2.116 1.978 0.00 0.00 +0.101 C ENDBRANCH 37 39 ENDBRANCH 35 37 ENDBRANCH 26 33 ENDBRANCH 21 26 ENDBRANCH 17 19 ENDBRANCH 7 15 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 42 ATOM 42 C LIG 1 2.003 0.244 -0.135 0.00 0.00 +0.028 C BRANCH 42 43 ATOM 43 C LIG 1 2.029 -0.742 1.029 0.00 0.00 +0.160 C BRANCH 43 44 ATOM 44 O LIG 1 3.389 -0.999 1.376 0.00 0.00 -0.374 OA BRANCH 44 46 ATOM 45 C LIG 1 5.051 -2.624 2.188 0.00 0.00 +0.132 C ATOM 46 C LIG 1 3.550 -2.208 2.125 0.00 0.00 +0.147 C ATOM 47 C LIG 1 3.078 -2.070 3.588 0.00 0.00 +0.069 C ATOM 48 C LIG 1 3.975 -3.038 4.291 0.00 0.00 -0.040 A ATOM 49 C LIG 1 3.827 -3.568 5.562 0.00 0.00 +0.004 A ATOM 50 C LIG 1 4.808 -4.444 6.032 0.00 0.00 +0.000 A ATOM 51 C LIG 1 5.920 -4.769 5.239 0.00 0.00 +0.000 A ATOM 52 C LIG 1 6.066 -4.220 3.965 0.00 0.00 +0.006 A ATOM 53 C LIG 1 5.085 -3.358 3.500 0.00 0.00 -0.021 A BRANCH 45 55 ATOM 54 C LIG 1 7.251 -1.588 1.773 0.00 0.00 +0.234 C ATOM 55 N LIG 1 5.957 -1.492 2.229 0.00 0.00 -0.304 N ATOM 56 H LIG 1 5.537 -0.586 2.388 0.00 0.00 +0.149 HD ATOM 57 O LIG 1 7.713 -2.627 1.302 0.00 0.00 -0.274 OA BRANCH 54 60 ATOM 58 C LIG 1 8.981 -0.242 -0.239 0.00 0.00 +0.237 C ATOM 59 N LIG 1 9.267 -0.151 1.135 0.00 0.00 -0.288 N ATOM 60 C LIG 1 8.135 -0.353 2.044 0.00 0.00 +0.162 C ATOM 61 C LIG 1 7.502 1.031 2.157 0.00 0.00 +0.033 C ATOM 62 C LIG 1 8.679 1.993 1.927 0.00 0.00 +0.021 C ATOM 63 C LIG 1 9.872 1.098 1.572 0.00 0.00 +0.109 C ATOM 64 O LIG 1 7.835 -0.083 -0.670 0.00 0.00 -0.274 OA BRANCH 58 65 ATOM 65 C LIG 1 10.188 -0.356 -1.213 0.00 0.00 +0.162 C BRANCH 65 66 ATOM 66 C LIG 1 11.454 -1.025 -0.614 0.00 0.00 +0.018 C ATOM 67 C LIG 1 12.664 -0.963 -1.567 0.00 0.00 +0.006 C ATOM 68 C LIG 1 13.886 -1.675 -0.987 0.00 0.00 +0.000 C ATOM 69 C LIG 1 13.576 -3.120 -0.625 0.00 0.00 +0.000 C ATOM 70 C LIG 1 12.386 -3.210 0.319 0.00 0.00 +0.000 C ATOM 71 C LIG 1 11.162 -2.498 -0.251 0.00 0.00 +0.006 C ENDBRANCH 65 66 BRANCH 65 73 ATOM 72 C LIG 1 10.651 1.220 -3.081 0.00 0.00 +0.230 C ATOM 73 N LIG 1 10.415 0.996 -1.740 0.00 0.00 -0.302 N ATOM 74 H LIG 1 9.935 1.745 -1.259 0.00 0.00 +0.150 HD ATOM 75 O LIG 1 10.802 0.313 -3.897 0.00 0.00 -0.274 OA BRANCH 72 76 ATOM 76 C LIG 1 10.640 2.704 -3.520 0.00 0.00 +0.137 C ATOM 77 C LIG 1 11.153 3.691 -2.471 0.00 0.00 +0.034 C BRANCH 76 79 ATOM 78 C LIG 1 8.195 2.966 -3.178 0.00 0.00 +0.101 C ATOM 79 N LIG 1 9.329 3.089 -4.085 0.00 0.00 -0.309 NA ATOM 80 H LIG 1 9.157 2.485 -4.895 0.00 0.00 +0.122 HD ENDBRANCH 76 79 ENDBRANCH 72 76 ENDBRANCH 65 73 ENDBRANCH 58 65 ENDBRANCH 54 60 ENDBRANCH 45 55 ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 1 42 TORSDOF 23