REMARK Name = BDB045518 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.285 -2.037 0.268 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.814 -1.659 -0.940 0.00 0.00 -0.308 N ATOM 3 H LIG 1 0.169 -1.310 -1.655 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.987 -2.243 1.259 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 2.254 -1.493 -1.183 0.00 0.00 +0.102 C BRANCH 5 6 ATOM 6 C LIG 1 2.886 -2.906 -1.333 0.00 0.00 +0.028 C BRANCH 6 7 ATOM 7 C LIG 1 4.430 -2.952 -1.288 0.00 0.00 -0.009 C ATOM 8 C LIG 1 4.957 -4.302 -1.810 0.00 0.00 +0.003 C ATOM 9 C LIG 1 4.706 -5.458 -0.844 0.00 0.00 +0.000 C ATOM 10 C LIG 1 5.272 -5.166 0.541 0.00 0.00 +0.000 C ATOM 11 C LIG 1 4.766 -3.839 1.095 0.00 0.00 +0.000 C ATOM 12 C LIG 1 4.998 -2.686 0.119 0.00 0.00 +0.003 C ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 13 ATOM 13 C LIG 1 2.474 -0.600 -2.444 0.00 0.00 +0.135 C BRANCH 13 14 ATOM 14 O LIG 1 1.672 -1.101 -3.541 0.00 0.00 -0.390 OA ATOM 15 H LIG 1 1.788 -2.063 -3.586 0.00 0.00 +0.210 HD ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C LIG 1 2.039 0.871 -2.279 0.00 0.00 +0.046 C BRANCH 16 17 ATOM 17 C LIG 1 2.874 1.890 -1.464 0.00 0.00 +0.080 C BRANCH 17 18 ATOM 18 C LIG 1 4.304 1.487 -1.078 0.00 0.00 +0.216 C ATOM 19 N LIG 1 5.112 2.562 -0.755 0.00 0.00 -0.314 N ATOM 20 H LIG 1 4.813 3.474 -1.070 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 4.713 0.334 -1.050 0.00 0.00 -0.276 OA BRANCH 19 22 ATOM 22 C LIG 1 6.535 2.371 -0.514 0.00 0.00 +0.119 C BRANCH 22 23 ATOM 23 C LIG 1 7.207 3.594 0.140 0.00 0.00 +0.102 C BRANCH 23 24 ATOM 24 N LIG 1 7.109 3.674 1.611 0.00 0.00 -0.307 NA ATOM 25 C LIG 1 7.802 4.869 2.096 0.00 0.00 +0.104 C ATOM 26 C LIG 1 5.733 3.655 2.105 0.00 0.00 +0.104 C ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 17 18 BRANCH 17 27 ATOM 27 C LIG 1 2.128 2.528 -0.253 0.00 0.00 -0.005 C ATOM 28 C LIG 1 0.943 3.389 -0.705 0.00 0.00 +0.008 C ATOM 29 C LIG 1 1.671 1.510 0.788 0.00 0.00 +0.008 C ENDBRANCH 17 27 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 5 13 ENDBRANCH 2 5 BRANCH 1 30 ATOM 30 C LIG 1 -1.254 -2.238 0.321 0.00 0.00 +0.162 C BRANCH 30 31 ATOM 31 N LIG 1 -2.086 -1.018 0.206 0.00 0.00 -0.287 N ATOM 32 C LIG 1 -2.044 -0.187 -0.907 0.00 0.00 +0.237 C ATOM 33 O LIG 1 -1.288 -0.399 -1.858 0.00 0.00 -0.274 OA ATOM 34 C LIG 1 -3.008 1.034 -0.935 0.00 0.00 +0.168 C ATOM 35 N LIG 1 -3.674 1.408 0.332 0.00 0.00 -0.272 N ATOM 36 C LIG 1 -4.271 2.660 0.407 0.00 0.00 +0.306 C ATOM 37 N LIG 1 -4.937 2.944 1.592 0.00 0.00 -0.283 N ATOM 38 C LIG 1 -6.115 3.805 1.444 0.00 0.00 +0.124 C ATOM 39 C LIG 1 -6.948 3.846 2.740 0.00 0.00 +0.103 C ATOM 40 N LIG 1 -6.140 4.254 3.911 0.00 0.00 -0.302 NA ATOM 41 C LIG 1 -6.938 4.220 5.133 0.00 0.00 +0.105 C ATOM 42 C LIG 1 -4.946 3.393 4.033 0.00 0.00 +0.103 C ATOM 43 C LIG 1 -4.118 3.365 2.733 0.00 0.00 +0.124 C ATOM 44 O LIG 1 -4.302 3.432 -0.550 0.00 0.00 -0.252 OA ATOM 45 C LIG 1 -3.612 0.465 1.443 0.00 0.00 +0.129 C ATOM 46 C LIG 1 -3.295 -0.961 1.019 0.00 0.00 +0.127 C BRANCH 34 47 ATOM 47 C LIG 1 -3.972 0.885 -2.142 0.00 0.00 +0.067 C BRANCH 47 48 ATOM 48 C LIG 1 -5.008 -0.212 -2.024 0.00 0.00 -0.045 A ATOM 49 C LIG 1 -6.162 -0.030 -1.250 0.00 0.00 +0.004 A ATOM 50 C LIG 1 -7.106 -1.051 -1.134 0.00 0.00 +0.000 A ATOM 51 C LIG 1 -6.914 -2.259 -1.800 0.00 0.00 +0.000 A ATOM 52 C LIG 1 -5.780 -2.444 -2.588 0.00 0.00 +0.000 A ATOM 53 C LIG 1 -4.835 -1.424 -2.704 0.00 0.00 +0.004 A ENDBRANCH 47 48 ENDBRANCH 34 47 ENDBRANCH 30 31 BRANCH 30 54 ATOM 54 C LIG 1 -1.764 -3.476 -0.445 0.00 0.00 +0.032 C BRANCH 54 55 ATOM 55 C LIG 1 -1.635 -3.480 -1.968 0.00 0.00 +0.002 C BRANCH 55 57 ATOM 56 C LIG 1 -1.581 -6.012 -2.309 0.00 0.00 +0.004 C ATOM 57 C LIG 1 -2.291 -4.703 -2.619 0.00 0.00 -0.003 C ENDBRANCH 55 57 ENDBRANCH 54 55 ENDBRANCH 30 54 ENDBRANCH 1 30 TORSDOF 19