REMARK Name = BDB049478 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.433 -0.620 -2.288 0.00 0.00 +0.164 C ATOM 2 C LIG 1 -1.754 -1.312 -1.090 0.00 0.00 +0.035 C ATOM 3 C LIG 1 -1.530 -2.812 -1.355 0.00 0.00 +0.009 C ATOM 4 C LIG 1 -2.781 -3.674 -1.490 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -3.661 -3.308 -2.688 0.00 0.00 +0.077 C ATOM 6 C LIG 1 -4.717 -4.394 -2.942 0.00 0.00 +0.025 C ATOM 7 C LIG 1 -5.883 -3.627 -3.553 0.00 0.00 +0.034 C ATOM 8 C LIG 1 -5.876 -2.324 -2.757 0.00 0.00 +0.162 C ATOM 9 N LIG 1 -4.449 -2.093 -2.478 0.00 0.00 -0.285 N ATOM 10 C LIG 1 -3.957 -0.821 -2.336 0.00 0.00 +0.237 C ATOM 11 O LIG 1 -4.719 0.145 -2.210 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 -1.107 1.388 -2.902 0.00 0.00 +0.231 C ATOM 13 N LIG 1 -2.215 0.834 -2.291 0.00 0.00 -0.302 N ATOM 14 H LIG 1 -3.062 1.393 -2.253 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 -0.156 0.708 -3.273 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 C LIG 1 -1.187 2.928 -3.074 0.00 0.00 +0.140 C BRANCH 16 17 ATOM 17 N LIG 1 0.123 3.497 -3.458 0.00 0.00 -0.309 NA ATOM 18 H LIG 1 0.501 2.923 -4.216 0.00 0.00 +0.122 HD ATOM 19 C LIG 1 1.085 3.495 -2.364 0.00 0.00 +0.101 C ENDBRANCH 16 17 BRANCH 16 21 ATOM 20 C LIG 1 -2.499 4.754 -4.299 0.00 0.00 +0.006 C ATOM 21 C LIG 1 -2.217 3.265 -4.171 0.00 0.00 +0.025 C ENDBRANCH 16 21 ENDBRANCH 12 16 ENDBRANCH 1 13 BRANCH 8 22 ATOM 22 C LIG 1 -6.747 -2.407 -1.480 0.00 0.00 +0.234 C ATOM 23 N LIG 1 -6.419 -1.482 -0.514 0.00 0.00 -0.303 N ATOM 24 H LIG 1 -5.835 -0.703 -0.809 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 -7.722 -3.147 -1.390 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 -7.225 -1.263 0.672 0.00 0.00 +0.134 C BRANCH 26 27 ATOM 27 C LIG 1 -6.986 0.165 1.155 0.00 0.00 -0.023 A ATOM 28 C LIG 1 -7.851 1.190 0.731 0.00 0.00 +0.006 A ATOM 29 C LIG 1 -7.627 2.515 1.104 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -6.530 2.837 1.899 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -5.656 1.835 2.319 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -5.878 0.510 1.944 0.00 0.00 +0.006 A ENDBRANCH 26 27 BRANCH 26 33 ATOM 33 C LIG 1 -7.022 -2.313 1.761 0.00 0.00 -0.023 A ATOM 34 C LIG 1 -8.027 -2.496 2.731 0.00 0.00 +0.006 A ATOM 35 C LIG 1 -7.880 -3.439 3.752 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -6.722 -4.209 3.827 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -5.709 -4.040 2.884 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -5.857 -3.095 1.860 0.00 0.00 +0.006 A ENDBRANCH 26 33 ENDBRANCH 23 26 ENDBRANCH 8 22 BRANCH 2 39 ATOM 39 C LIG 1 -2.479 -1.081 0.252 0.00 0.00 +0.110 C BRANCH 39 40 ATOM 40 N LIG 1 -2.238 0.250 0.774 0.00 0.00 -0.313 N ATOM 41 H LIG 1 -2.708 1.026 0.328 0.00 0.00 +0.149 HD ATOM 42 C LIG 1 -1.145 0.498 1.583 0.00 0.00 +0.239 C ATOM 43 O LIG 1 -0.460 -0.399 2.062 0.00 0.00 -0.273 OA BRANCH 42 44 ATOM 44 C LIG 1 -0.865 2.000 1.804 0.00 0.00 +0.255 C BRANCH 44 45 ATOM 45 O LIG 1 0.455 2.433 2.083 0.00 0.00 -0.368 OA BRANCH 45 46 ATOM 46 C LIG 1 1.427 1.907 1.164 0.00 0.00 +0.188 C BRANCH 46 47 ATOM 47 C LIG 1 2.686 2.774 1.214 0.00 0.00 +0.188 C BRANCH 47 48 ATOM 48 O LIG 1 3.422 2.501 2.407 0.00 0.00 -0.376 OA BRANCH 48 49 ATOM 49 C LIG 1 4.401 3.505 2.675 0.00 0.00 +0.178 C BRANCH 49 50 ATOM 50 C LIG 1 5.230 3.128 3.906 0.00 0.00 +0.132 C BRANCH 50 51 ATOM 51 N LIG 1 6.176 2.063 3.627 0.00 0.00 -0.312 N ATOM 52 H LIG 1 6.924 2.209 2.956 0.00 0.00 +0.149 HD ATOM 53 C LIG 1 5.933 0.738 3.932 0.00 0.00 +0.227 C ATOM 54 O LIG 1 5.010 0.353 4.644 0.00 0.00 -0.274 OA BRANCH 53 55 ATOM 55 C LIG 1 6.998 -0.221 3.387 0.00 0.00 +0.181 C BRANCH 55 56 ATOM 56 N LIG 1 7.617 0.311 2.147 0.00 0.00 -0.283 NA BRANCH 56 57 ATOM 57 C LIG 1 8.984 -0.228 1.935 0.00 0.00 +0.140 C BRANCH 57 58 ATOM 58 C LIG 1 9.156 -1.710 1.628 0.00 0.00 +0.055 A ATOM 59 N LIG 1 9.517 -2.036 0.359 0.00 0.00 -0.259 NA ATOM 60 C LIG 1 9.708 -3.342 0.071 0.00 0.00 +0.111 A ATOM 61 C LIG 1 9.561 -4.362 0.995 0.00 0.00 +0.020 A ATOM 62 C LIG 1 9.191 -4.024 2.291 0.00 0.00 +0.003 A ATOM 63 C LIG 1 8.992 -2.682 2.617 0.00 0.00 +0.024 A ENDBRANCH 57 58 ENDBRANCH 56 57 BRANCH 56 64 ATOM 64 C LIG 1 6.726 0.068 0.980 0.00 0.00 +0.140 C BRANCH 64 65 ATOM 65 C LIG 1 7.097 0.841 -0.280 0.00 0.00 +0.055 A ATOM 66 N LIG 1 7.252 0.127 -1.422 0.00 0.00 -0.259 NA ATOM 67 C LIG 1 7.571 0.808 -2.546 0.00 0.00 +0.111 A ATOM 68 C LIG 1 7.738 2.183 -2.597 0.00 0.00 +0.020 A ATOM 69 C LIG 1 7.566 2.905 -1.422 0.00 0.00 +0.003 A ATOM 70 C LIG 1 7.237 2.229 -0.249 0.00 0.00 +0.024 A ENDBRANCH 64 65 ENDBRANCH 56 64 ENDBRANCH 55 56 ENDBRANCH 53 55 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 42 44 ENDBRANCH 39 40 ENDBRANCH 2 39 TORSDOF 24