REMARK Name = BDB043290 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.328 -0.368 -1.334 0.00 0.00 -0.292 N ATOM 2 H LIG 1 -1.238 -1.163 -0.720 0.00 0.00 +0.151 HD ATOM 3 C LIG 1 -2.193 0.634 -0.964 0.00 0.00 +0.218 C ATOM 4 O LIG 1 -2.080 1.782 -1.382 0.00 0.00 -0.275 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -0.145 -0.061 -2.103 0.00 0.00 +0.231 C BRANCH 5 8 ATOM 6 N LIG 1 1.877 1.282 -1.596 0.00 0.00 -0.307 N ATOM 7 H LIG 1 1.773 1.541 -2.569 0.00 0.00 +0.149 HD ATOM 8 C LIG 1 1.022 0.305 -1.127 0.00 0.00 +0.249 C ATOM 9 O LIG 1 1.174 -0.270 -0.047 0.00 0.00 -0.272 OA BRANCH 6 10 ATOM 10 C LIG 1 3.169 1.622 -0.986 0.00 0.00 +0.102 C BRANCH 10 11 ATOM 11 C LIG 1 4.110 0.392 -0.874 0.00 0.00 +0.143 C BRANCH 11 12 ATOM 12 O LIG 1 4.242 -0.155 -2.207 0.00 0.00 -0.389 OA ATOM 13 H LIG 1 4.707 -1.012 -2.090 0.00 0.00 +0.210 HD ENDBRANCH 11 12 BRANCH 11 14 ATOM 14 C LIG 1 5.510 0.750 -0.367 0.00 0.00 +0.129 C BRANCH 14 17 ATOM 15 N LIG 1 7.575 -0.239 0.414 0.00 0.00 -0.315 N ATOM 16 H LIG 1 7.875 0.724 0.496 0.00 0.00 +0.149 HD ATOM 17 C LIG 1 6.380 -0.484 -0.231 0.00 0.00 +0.216 C ATOM 18 O LIG 1 6.062 -1.581 -0.679 0.00 0.00 -0.276 OA BRANCH 15 19 ATOM 19 C LIG 1 8.592 -1.271 0.501 0.00 0.00 +0.107 C BRANCH 19 20 ATOM 20 C LIG 1 9.676 -0.932 1.537 0.00 0.00 +0.003 C ATOM 21 C LIG 1 9.076 -0.872 2.947 0.00 0.00 +0.009 C BRANCH 20 23 ATOM 22 C LIG 1 11.612 -1.979 0.215 0.00 0.00 +0.004 C ATOM 23 C LIG 1 10.830 -1.954 1.522 0.00 0.00 +0.001 C ENDBRANCH 20 23 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 14 17 ENDBRANCH 11 14 ENDBRANCH 10 11 BRANCH 10 24 ATOM 24 C LIG 1 3.037 2.578 0.222 0.00 0.00 +0.028 C BRANCH 24 25 ATOM 25 C LIG 1 2.320 2.130 1.511 0.00 0.00 -0.015 C ATOM 26 C LIG 1 3.054 1.040 2.288 0.00 0.00 +0.007 C ATOM 27 C LIG 1 2.142 3.347 2.433 0.00 0.00 +0.007 C ENDBRANCH 24 25 ENDBRANCH 10 24 ENDBRANCH 6 10 ENDBRANCH 5 8 BRANCH 5 28 ATOM 28 N LIG 1 0.139 -1.252 -2.927 0.00 0.00 -0.283 NA ATOM 29 C LIG 1 0.743 -2.371 -2.204 0.00 0.00 +0.106 C ATOM 30 C LIG 1 0.966 -0.907 -4.085 0.00 0.00 +0.106 C ENDBRANCH 5 28 ENDBRANCH 1 5 BRANCH 3 31 ATOM 31 C LIG 1 -3.269 0.208 0.037 0.00 0.00 +0.084 C BRANCH 31 32 ATOM 32 C LIG 1 -4.080 -1.031 -0.413 0.00 0.00 +0.048 C BRANCH 32 33 ATOM 33 C LIG 1 -5.149 -0.866 -1.485 0.00 0.00 -0.039 A ATOM 34 C LIG 1 -6.494 -1.330 -1.315 0.00 0.00 -0.015 A ATOM 35 C LIG 1 -7.407 -1.189 -2.397 0.00 0.00 -0.018 A ATOM 36 C LIG 1 -8.735 -1.633 -2.276 0.00 0.00 +0.008 A ATOM 37 C LIG 1 -9.193 -2.221 -1.101 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -8.328 -2.364 -0.027 0.00 0.00 +0.001 A ATOM 39 C LIG 1 -6.991 -0.605 -3.599 0.00 0.00 +0.008 A ATOM 40 C LIG 1 -5.683 -0.171 -3.763 0.00 0.00 +0.001 A ATOM 41 C LIG 1 -7.003 -1.930 -0.135 0.00 0.00 +0.009 A ATOM 42 C LIG 1 -4.772 -0.309 -2.721 0.00 0.00 +0.004 A ENDBRANCH 32 33 ENDBRANCH 31 32 BRANCH 31 43 ATOM 43 C LIG 1 -4.133 1.425 0.441 0.00 0.00 +0.048 C BRANCH 43 44 ATOM 44 C LIG 1 -5.040 1.195 1.639 0.00 0.00 -0.039 A ATOM 45 C LIG 1 -6.463 1.295 1.582 0.00 0.00 -0.015 A ATOM 46 C LIG 1 -7.210 1.052 2.766 0.00 0.00 -0.018 A ATOM 47 C LIG 1 -8.613 1.127 2.750 0.00 0.00 +0.008 A ATOM 48 C LIG 1 -9.304 1.442 1.583 0.00 0.00 +0.001 A ATOM 49 C LIG 1 -8.597 1.691 0.417 0.00 0.00 +0.001 A ATOM 50 C LIG 1 -6.550 0.740 3.963 0.00 0.00 +0.008 A ATOM 51 C LIG 1 -5.163 0.672 4.018 0.00 0.00 +0.001 A ATOM 52 C LIG 1 -7.200 1.623 0.419 0.00 0.00 +0.009 A ATOM 53 C LIG 1 -4.417 0.902 2.869 0.00 0.00 +0.004 A ENDBRANCH 43 44 ENDBRANCH 31 43 ENDBRANCH 3 31 TORSDOF 18