REMARK Name = BDB043640 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.316 -0.336 1.071 0.00 0.00 +0.102 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 0.470 -0.512 -0.662 0.00 0.00 +0.215 C ATOM 3 N LIG 1 0.044 -0.090 0.579 0.00 0.00 -0.310 N ATOM 4 H LIG 1 0.563 0.656 1.032 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.164 -1.280 -1.375 0.00 0.00 -0.276 OA BRANCH 2 6 ATOM 6 C LIG 1 1.799 0.091 -1.055 0.00 0.00 +0.114 C BRANCH 6 7 ATOM 7 C LIG 1 2.192 -0.292 -2.476 0.00 0.00 +0.113 C BRANCH 7 9 ATOM 8 C LIG 1 4.580 0.349 -2.528 0.00 0.00 +0.234 C ATOM 9 N LIG 1 3.282 0.538 -2.962 0.00 0.00 -0.313 N ATOM 10 H LIG 1 3.032 1.454 -3.316 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 4.931 -0.632 -1.877 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 5.557 1.458 -2.970 0.00 0.00 +0.165 C BRANCH 12 18 ATOM 13 C LIG 1 9.914 2.005 1.921 0.00 0.00 +0.101 C ATOM 14 C LIG 1 8.933 3.180 1.804 0.00 0.00 +0.034 C ATOM 15 C LIG 1 7.575 2.724 1.280 0.00 0.00 +0.110 C ATOM 16 N LIG 1 7.675 2.071 -0.026 0.00 0.00 -0.286 N ATOM 17 C LIG 1 6.567 2.133 -0.857 0.00 0.00 +0.303 C ATOM 18 N LIG 1 6.699 1.493 -2.061 0.00 0.00 -0.288 N ATOM 19 H LIG 1 7.151 0.592 -1.982 0.00 0.00 +0.151 HD ATOM 20 O LIG 1 5.539 2.740 -0.561 0.00 0.00 -0.253 OA ATOM 21 C LIG 1 8.979 1.509 -0.390 0.00 0.00 +0.110 C ATOM 22 C LIG 1 9.707 0.949 0.825 0.00 0.00 +0.034 C BRANCH 13 23 ATOM 23 C LIG 1 9.810 1.340 3.283 0.00 0.00 +0.310 C ATOM 24 O LIG 1 8.875 1.471 4.061 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 10.912 0.570 3.500 0.00 0.00 -0.465 OA BRANCH 25 27 ATOM 26 C LIG 1 10.241 -1.474 4.607 0.00 0.00 +0.048 C ATOM 27 C LIG 1 10.950 -0.142 4.745 0.00 0.00 +0.229 C ENDBRANCH 25 27 ENDBRANCH 23 25 ENDBRANCH 13 23 ENDBRANCH 12 18 BRANCH 12 28 ATOM 28 C LIG 1 5.965 1.291 -4.443 0.00 0.00 +0.067 C BRANCH 28 29 ATOM 29 C LIG 1 6.959 0.186 -4.719 0.00 0.00 -0.045 A ATOM 30 C LIG 1 8.320 0.487 -4.878 0.00 0.00 +0.004 A ATOM 31 C LIG 1 9.245 -0.523 -5.133 0.00 0.00 +0.000 A ATOM 32 C LIG 1 8.824 -1.848 -5.219 0.00 0.00 +0.000 A ATOM 33 C LIG 1 7.478 -2.161 -5.050 0.00 0.00 +0.000 A ATOM 34 C LIG 1 6.547 -1.149 -4.805 0.00 0.00 +0.004 A ENDBRANCH 28 29 ENDBRANCH 12 28 ENDBRANCH 8 12 ENDBRANCH 7 9 ENDBRANCH 6 7 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 35 ATOM 35 C LIG 1 -1.333 -1.496 2.088 0.00 0.00 +0.028 C BRANCH 35 36 ATOM 36 C LIG 1 -1.009 -2.893 1.508 0.00 0.00 -0.009 C ATOM 37 C LIG 1 -2.108 -3.417 0.558 0.00 0.00 +0.003 C ATOM 38 C LIG 1 -3.100 -4.336 1.263 0.00 0.00 +0.000 C ATOM 39 C LIG 1 -2.417 -5.572 1.852 0.00 0.00 +0.000 C ATOM 40 C LIG 1 -0.962 -5.324 2.253 0.00 0.00 +0.000 C ATOM 41 C LIG 1 -0.737 -3.876 2.668 0.00 0.00 +0.003 C ENDBRANCH 35 36 ENDBRANCH 1 35 BRANCH 1 42 ATOM 42 C LIG 1 -1.867 0.978 1.705 0.00 0.00 +0.143 C BRANCH 42 43 ATOM 43 O LIG 1 -1.548 2.104 0.871 0.00 0.00 -0.389 OA ATOM 44 H LIG 1 -2.004 1.947 0.016 0.00 0.00 +0.210 HD ENDBRANCH 42 43 BRANCH 42 45 ATOM 45 C LIG 1 -3.372 0.977 1.994 0.00 0.00 +0.129 C BRANCH 45 46 ATOM 46 C LIG 1 -4.192 0.744 0.743 0.00 0.00 +0.216 C ATOM 47 N LIG 1 -5.439 0.213 0.988 0.00 0.00 -0.304 N ATOM 48 H LIG 1 -5.845 0.447 1.888 0.00 0.00 +0.149 HD ATOM 49 O LIG 1 -3.779 1.011 -0.383 0.00 0.00 -0.276 OA BRANCH 47 50 ATOM 50 C LIG 1 -6.393 0.066 -0.106 0.00 0.00 +0.162 C BRANCH 50 51 ATOM 51 C LIG 1 -7.218 1.367 -0.252 0.00 0.00 +0.234 C ATOM 52 N LIG 1 -7.893 1.478 -1.451 0.00 0.00 -0.310 N ATOM 53 H LIG 1 -7.672 0.832 -2.198 0.00 0.00 +0.149 HD ATOM 54 O LIG 1 -7.277 2.219 0.631 0.00 0.00 -0.274 OA BRANCH 52 55 ATOM 55 C LIG 1 -8.643 2.671 -1.787 0.00 0.00 +0.144 C BRANCH 55 56 ATOM 56 C LIG 1 -10.109 2.583 -1.494 0.00 0.00 +0.027 A ATOM 57 C LIG 1 -10.906 3.703 -1.299 0.00 0.00 +0.124 A ATOM 58 N LIG 1 -12.232 3.624 -1.109 0.00 0.00 -0.218 NA ATOM 59 C LIG 1 -12.793 2.404 -1.123 0.00 0.00 +0.128 A ATOM 60 C LIG 1 -14.269 2.323 -0.889 0.00 0.00 +0.088 C ATOM 61 N LIG 1 -12.119 1.258 -1.307 0.00 0.00 -0.240 NA ATOM 62 C LIG 1 -10.793 1.382 -1.496 0.00 0.00 +0.121 A BRANCH 57 63 ATOM 63 N LIG 1 -10.373 4.995 -1.264 0.00 0.00 -0.343 N ATOM 64 H LIG 1 -9.883 5.218 -2.124 0.00 0.00 +0.144 HD ATOM 65 H LIG 1 -9.734 5.087 -0.478 0.00 0.00 +0.144 HD ENDBRANCH 57 63 ENDBRANCH 55 56 ENDBRANCH 52 55 ENDBRANCH 50 51 BRANCH 50 66 ATOM 66 C LIG 1 -7.270 -1.203 0.029 0.00 0.00 +0.015 C ATOM 67 C LIG 1 -6.443 -2.434 -0.377 0.00 0.00 +0.010 C BRANCH 66 68 ATOM 68 C LIG 1 -7.881 -1.464 1.422 0.00 0.00 +0.002 C ATOM 69 C LIG 1 -8.855 -0.401 1.901 0.00 0.00 +0.004 C ENDBRANCH 66 68 ENDBRANCH 50 66 ENDBRANCH 47 50 ENDBRANCH 45 46 ENDBRANCH 42 45 ENDBRANCH 1 42 TORSDOF 24