REMARK Name = BDB063624 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.315 -0.709 0.366 0.00 0.00 +0.018 A ATOM 2 C LIG 1 0.432 -0.142 1.642 0.00 0.00 +0.121 A ATOM 3 N LIG 1 1.566 -0.101 2.389 0.00 0.00 -0.250 NA ATOM 4 C LIG 1 2.668 -0.670 1.834 0.00 0.00 +0.125 A ATOM 5 C LIG 1 2.677 -1.267 0.584 0.00 0.00 +0.033 A ATOM 6 C LIG 1 1.487 -1.287 -0.148 0.00 0.00 +0.014 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -4.784 -0.558 -2.191 0.00 0.00 +0.012 A ATOM 8 C LIG 1 -3.509 -0.596 -1.560 0.00 0.00 +0.009 A ATOM 9 C LIG 1 -2.358 -0.802 -2.347 0.00 0.00 -0.014 A ATOM 10 C LIG 1 -1.093 -0.840 -1.735 0.00 0.00 +0.037 A ATOM 11 C LIG 1 -0.975 -0.687 -0.355 0.00 0.00 +0.073 A ATOM 12 N LIG 1 -2.066 -0.492 0.420 0.00 0.00 -0.254 NA ATOM 13 C LIG 1 -2.486 -0.963 -3.736 0.00 0.00 +0.008 A ATOM 14 C LIG 1 -3.737 -0.924 -4.350 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -3.282 -0.450 -0.184 0.00 0.00 +0.120 A ATOM 16 C LIG 1 -4.880 -0.721 -3.583 0.00 0.00 +0.011 A BRANCH 7 22 ATOM 17 C LIG 1 -10.209 -4.995 -1.156 0.00 0.00 +0.109 C ATOM 18 C LIG 1 -8.899 -4.414 -1.625 0.00 0.00 +0.213 C ATOM 19 N LIG 1 -8.705 -3.050 -1.447 0.00 0.00 -0.297 N ATOM 20 C LIG 1 -7.445 -2.496 -1.980 0.00 0.00 +0.146 C ATOM 21 C LIG 1 -7.162 -1.171 -1.366 0.00 0.00 +0.018 A ATOM 22 C LIG 1 -6.016 -0.337 -1.436 0.00 0.00 +0.098 A ATOM 23 N LIG 1 -6.186 0.771 -0.695 0.00 0.00 -0.170 NA ATOM 24 N LIG 1 -7.422 0.655 -0.167 0.00 0.00 -0.264 N ATOM 25 C LIG 1 -8.048 -0.487 -0.561 0.00 0.00 +0.046 A ATOM 26 C LIG 1 -9.399 -0.975 -0.193 0.00 0.00 +0.074 C ATOM 27 C LIG 1 -9.803 -2.095 -1.177 0.00 0.00 +0.114 C ATOM 28 O LIG 1 -8.047 -5.143 -2.135 0.00 0.00 -0.276 OA BRANCH 24 29 ATOM 29 C LIG 1 -7.917 1.685 0.735 0.00 0.00 +0.112 C ATOM 30 C LIG 1 -7.048 1.819 1.987 0.00 0.00 +0.055 C ATOM 31 C LIG 1 -7.660 2.836 2.946 0.00 0.00 +0.162 C ATOM 32 O LIG 1 -8.537 3.757 2.291 0.00 0.00 -0.380 OA ATOM 33 C LIG 1 -8.027 4.190 1.034 0.00 0.00 +0.162 C ATOM 34 C LIG 1 -8.072 3.042 0.034 0.00 0.00 +0.055 C ENDBRANCH 24 29 ENDBRANCH 7 22 ENDBRANCH 1 11 BRANCH 4 35 ATOM 35 C LIG 1 3.918 -0.621 2.660 0.00 0.00 +0.262 C ATOM 36 N LIG 1 3.753 -0.029 3.893 0.00 0.00 -0.309 N ATOM 37 H LIG 1 2.816 0.320 4.087 0.00 0.00 +0.149 HD ATOM 38 O LIG 1 4.989 -1.055 2.248 0.00 0.00 -0.269 OA BRANCH 36 39 ATOM 39 C LIG 1 4.813 0.150 4.872 0.00 0.00 +0.123 C BRANCH 39 40 ATOM 40 C LIG 1 5.816 1.255 4.493 0.00 0.00 +0.120 C BRANCH 40 41 ATOM 41 N LIG 1 6.732 0.791 3.449 0.00 0.00 -0.342 N ATOM 42 H LIG 1 6.284 0.084 2.852 0.00 0.00 +0.146 HD BRANCH 41 43 ATOM 43 C LIG 1 7.477 1.715 2.719 0.00 0.00 +0.033 A ATOM 44 C LIG 1 8.054 1.343 1.511 0.00 0.00 +0.003 A ATOM 45 C LIG 1 7.953 0.051 0.770 0.00 0.00 +0.146 C ATOM 46 N LIG 1 8.776 0.283 -0.409 0.00 0.00 -0.282 N ATOM 47 C LIG 1 9.325 1.550 -0.422 0.00 0.00 +0.248 C ATOM 48 O LIG 1 10.045 2.050 -1.264 0.00 0.00 -0.270 OA ATOM 49 C LIG 1 8.866 2.226 0.796 0.00 0.00 +0.043 A ATOM 50 C LIG 1 9.164 3.499 1.237 0.00 0.00 +0.013 A ATOM 51 C LIG 1 8.633 3.879 2.465 0.00 0.00 +0.003 A ATOM 52 C LIG 1 7.817 2.991 3.199 0.00 0.00 +0.023 A BRANCH 46 53 ATOM 53 C LIG 1 9.032 -0.772 -1.378 0.00 0.00 +0.163 C ATOM 54 C LIG 1 8.650 -0.323 -2.791 0.00 0.00 +0.240 C ATOM 55 O LIG 1 7.482 -0.136 -3.134 0.00 0.00 -0.273 OA ATOM 56 N LIG 1 9.684 -0.082 -3.663 0.00 0.00 -0.255 N ATOM 57 H LIG 1 9.420 0.245 -4.581 0.00 0.00 +0.158 HD ATOM 58 C LIG 1 11.033 -0.160 -3.431 0.00 0.00 +0.219 C ATOM 59 O LIG 1 11.839 0.098 -4.323 0.00 0.00 -0.275 OA ATOM 60 C LIG 1 11.476 -0.555 -2.044 0.00 0.00 +0.098 C ATOM 61 C LIG 1 10.430 -1.380 -1.317 0.00 0.00 +0.041 C ENDBRANCH 46 53 ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 4 35 TORSDOF 9