REMARK Name = BDB043588 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.483 3.015 -0.293 0.00 0.00 +0.171 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.103 2.266 1.392 0.00 0.00 -0.308 N ATOM 3 H LIG 1 0.250 1.936 1.835 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.978 2.826 0.130 0.00 0.00 +0.235 C ATOM 5 O LIG 1 1.948 3.005 -0.601 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.368 1.690 1.839 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 2.569 0.270 1.214 0.00 0.00 +0.143 C BRANCH 7 8 ATOM 8 O LIG 1 2.112 0.233 -0.160 0.00 0.00 -0.389 OA ATOM 9 H LIG 1 2.466 1.049 -0.582 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 4.045 -0.142 1.216 0.00 0.00 +0.129 C BRANCH 10 13 ATOM 11 N LIG 1 3.499 -2.251 0.131 0.00 0.00 -0.315 N ATOM 12 H LIG 1 2.916 -1.661 -0.460 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 4.227 -1.647 1.129 0.00 0.00 +0.216 C ATOM 14 O LIG 1 5.017 -2.239 1.863 0.00 0.00 -0.276 OA BRANCH 11 15 ATOM 15 C LIG 1 3.619 -3.656 -0.198 0.00 0.00 +0.107 C BRANCH 15 16 ATOM 16 C LIG 1 4.884 -3.979 -1.015 0.00 0.00 +0.003 C ATOM 17 C LIG 1 4.997 -5.497 -1.176 0.00 0.00 +0.009 C BRANCH 16 19 ATOM 18 C LIG 1 6.128 -3.438 -3.198 0.00 0.00 +0.004 C ATOM 19 C LIG 1 4.861 -3.248 -2.376 0.00 0.00 +0.001 C ENDBRANCH 16 19 ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 10 13 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 20 ATOM 20 C LIG 1 2.413 1.634 3.382 0.00 0.00 +0.028 C BRANCH 20 21 ATOM 21 C LIG 1 2.756 2.974 4.066 0.00 0.00 -0.015 C ATOM 22 C LIG 1 2.898 2.748 5.577 0.00 0.00 +0.007 C ATOM 23 C LIG 1 1.725 4.075 3.811 0.00 0.00 +0.007 C ENDBRANCH 20 21 ENDBRANCH 6 20 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 -0.993 1.644 -0.438 0.00 0.00 -0.303 N ATOM 25 H LIG 1 -0.329 0.917 -0.691 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 -2.327 1.360 -0.309 0.00 0.00 +0.217 C ATOM 27 O LIG 1 -3.152 2.230 -0.045 0.00 0.00 -0.275 OA BRANCH 26 28 ATOM 28 C LIG 1 -2.719 -0.106 -0.449 0.00 0.00 +0.084 C BRANCH 28 29 ATOM 29 C LIG 1 -2.301 -0.632 -1.836 0.00 0.00 +0.048 C BRANCH 29 30 ATOM 30 C LIG 1 -3.018 -1.898 -2.264 0.00 0.00 -0.039 A ATOM 31 C LIG 1 -4.394 -1.913 -2.641 0.00 0.00 -0.015 A ATOM 32 C LIG 1 -5.002 -3.156 -2.964 0.00 0.00 -0.018 A ATOM 33 C LIG 1 -6.360 -3.207 -3.321 0.00 0.00 +0.008 A ATOM 34 C LIG 1 -7.134 -2.050 -3.377 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -6.556 -0.822 -3.079 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -4.244 -4.335 -2.931 0.00 0.00 +0.008 A ATOM 37 C LIG 1 -2.897 -4.308 -2.585 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -5.207 -0.756 -2.726 0.00 0.00 +0.009 A ATOM 39 C LIG 1 -2.289 -3.101 -2.255 0.00 0.00 +0.004 A ENDBRANCH 29 30 ENDBRANCH 28 29 BRANCH 28 40 ATOM 40 C LIG 1 -2.123 -0.893 0.741 0.00 0.00 +0.048 C BRANCH 40 41 ATOM 41 C LIG 1 -2.904 -2.135 1.149 0.00 0.00 -0.039 A ATOM 42 C LIG 1 -2.312 -3.429 1.286 0.00 0.00 -0.015 A ATOM 43 C LIG 1 -3.153 -4.519 1.638 0.00 0.00 -0.018 A ATOM 44 C LIG 1 -2.628 -5.817 1.760 0.00 0.00 +0.008 A ATOM 45 C LIG 1 -1.272 -6.068 1.568 0.00 0.00 +0.001 A ATOM 46 C LIG 1 -0.420 -5.019 1.252 0.00 0.00 +0.001 A ATOM 47 C LIG 1 -4.523 -4.312 1.873 0.00 0.00 +0.008 A ATOM 48 C LIG 1 -5.079 -3.043 1.789 0.00 0.00 +0.001 A ATOM 49 C LIG 1 -0.931 -3.721 1.108 0.00 0.00 +0.009 A ATOM 50 C LIG 1 -4.276 -1.966 1.437 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 28 40 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 51 ATOM 51 C LIG 1 -0.630 3.828 -1.583 0.00 0.00 +0.120 C BRANCH 51 52 ATOM 52 C LIG 1 -0.257 5.238 -1.380 0.00 0.00 -0.098 C ATOM 53 C LIG 1 0.051 6.385 -1.204 0.00 0.00 -0.083 C BRANCH 53 54 ATOM 54 C LIG 1 0.424 7.786 -1.002 0.00 0.00 +0.193 C BRANCH 54 55 ATOM 55 N LIG 1 -0.726 8.631 -1.215 0.00 0.00 -0.305 N ATOM 56 H LIG 1 -1.472 8.285 -1.806 0.00 0.00 +0.150 HD ATOM 57 C LIG 1 -0.838 9.953 -0.909 0.00 0.00 +0.211 C ATOM 58 O LIG 1 -1.834 10.581 -1.266 0.00 0.00 -0.276 OA ATOM 59 C LIG 1 0.257 10.596 -0.098 0.00 0.00 +0.109 C ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 51 52 ENDBRANCH 1 51 TORSDOF 21