REMARK Name = BDB064186 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.399 2.512 -1.605 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.350 1.404 -1.299 0.00 0.00 -0.302 N ATOM 3 H LIG 1 0.127 0.501 -1.380 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 0.107 3.639 -1.206 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -1.435 1.445 -0.324 0.00 0.00 +0.159 C BRANCH 5 6 ATOM 6 C LIG 1 -1.645 0.002 0.188 0.00 0.00 +0.234 C ATOM 7 N LIG 1 -1.953 -0.085 1.532 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -1.730 0.737 2.081 0.00 0.00 +0.150 HD ATOM 9 O LIG 1 -1.565 -0.973 -0.556 0.00 0.00 -0.274 OA BRANCH 7 10 ATOM 10 C LIG 1 -1.930 -1.348 2.284 0.00 0.00 +0.161 C BRANCH 10 11 ATOM 11 C LIG 1 -0.463 -1.716 2.642 0.00 0.00 +0.231 C ATOM 12 O LIG 1 0.515 -1.098 2.220 0.00 0.00 -0.274 OA ATOM 13 N LIG 1 -0.307 -2.731 3.549 0.00 0.00 -0.328 N ATOM 14 H LIG 1 -1.062 -3.356 3.805 0.00 0.00 +0.145 HD ATOM 15 H LIG 1 0.629 -3.009 3.847 0.00 0.00 +0.145 HD ENDBRANCH 10 11 BRANCH 10 16 ATOM 16 C LIG 1 -2.826 -2.470 1.686 0.00 0.00 +0.015 C ATOM 17 C LIG 1 -2.043 -3.595 0.995 0.00 0.00 +0.010 C BRANCH 16 18 ATOM 18 C LIG 1 -3.775 -3.034 2.770 0.00 0.00 +0.002 C ATOM 19 C LIG 1 -4.811 -4.008 2.226 0.00 0.00 +0.004 C ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 20 ATOM 20 C LIG 1 -2.717 2.009 -0.948 0.00 0.00 +0.033 C BRANCH 20 21 ATOM 21 C LIG 1 -3.846 2.197 0.067 0.00 0.00 +0.023 C BRANCH 21 22 ATOM 22 C LIG 1 -5.013 2.973 -0.545 0.00 0.00 +0.115 C BRANCH 22 23 ATOM 23 N LIG 1 -6.142 3.026 0.373 0.00 0.00 -0.356 N ATOM 24 H LIG 1 -6.543 2.116 0.568 0.00 0.00 +0.162 HD BRANCH 23 25 ATOM 25 C LIG 1 -6.157 3.857 1.441 0.00 0.00 +0.188 C ATOM 26 N LIG 1 -5.267 4.738 1.704 0.00 0.00 -0.269 NA ATOM 27 H LIG 1 -5.498 5.224 2.569 0.00 0.00 +0.190 HD BRANCH 25 28 ATOM 28 N LIG 1 -7.251 3.654 2.200 0.00 0.00 -0.370 N ATOM 29 H LIG 1 -7.438 4.396 2.862 0.00 0.00 +0.159 HD ATOM 30 H LIG 1 -8.075 3.465 1.638 0.00 0.00 +0.159 HD ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 5 20 ENDBRANCH 2 5 BRANCH 1 31 ATOM 31 C LIG 1 1.681 2.261 -2.442 0.00 0.00 +0.162 C BRANCH 31 32 ATOM 32 N LIG 1 2.757 1.665 -1.638 0.00 0.00 -0.302 N ATOM 33 H LIG 1 3.456 2.312 -1.294 0.00 0.00 +0.150 HD ATOM 34 C LIG 1 2.665 0.454 -0.994 0.00 0.00 +0.234 C ATOM 35 O LIG 1 1.686 -0.285 -1.093 0.00 0.00 -0.274 OA BRANCH 34 36 ATOM 36 C LIG 1 3.870 0.082 -0.105 0.00 0.00 +0.161 C BRANCH 36 37 ATOM 37 N LIG 1 3.352 -0.778 0.956 0.00 0.00 -0.302 N ATOM 38 H LIG 1 2.360 -1.026 0.910 0.00 0.00 +0.150 HD ATOM 39 C LIG 1 4.024 -0.999 2.136 0.00 0.00 +0.231 C ATOM 40 O LIG 1 5.152 -0.570 2.374 0.00 0.00 -0.274 OA BRANCH 39 41 ATOM 41 C LIG 1 3.215 -1.797 3.151 0.00 0.00 +0.200 C BRANCH 41 42 ATOM 42 N LIG 1 4.051 -2.387 4.172 0.00 0.00 -0.307 N ATOM 43 H LIG 1 4.967 -1.968 4.304 0.00 0.00 +0.149 HD ATOM 44 C LIG 1 3.485 -3.184 5.135 0.00 0.00 +0.210 C ATOM 45 O LIG 1 2.305 -3.528 5.113 0.00 0.00 -0.276 OA ATOM 46 C LIG 1 4.429 -3.598 6.232 0.00 0.00 +0.109 C ENDBRANCH 41 42 ENDBRANCH 39 41 ENDBRANCH 36 37 BRANCH 36 47 ATOM 47 C LIG 1 5.024 -0.584 -0.891 0.00 0.00 +0.012 C ATOM 48 C LIG 1 5.766 0.420 -1.776 0.00 0.00 +0.009 C ATOM 49 C LIG 1 4.570 -1.781 -1.730 0.00 0.00 +0.009 C ENDBRANCH 36 47 ENDBRANCH 34 36 ENDBRANCH 31 32 BRANCH 31 50 ATOM 50 C LIG 1 1.504 1.697 -3.883 0.00 0.00 +0.015 C ATOM 51 C LIG 1 1.082 0.228 -3.971 0.00 0.00 +0.010 C BRANCH 50 52 ATOM 52 C LIG 1 0.527 2.594 -4.687 0.00 0.00 +0.005 C BRANCH 52 54 ATOM 53 C LIG 1 0.921 1.639 -7.048 0.00 0.00 +0.004 C ATOM 54 C LIG 1 0.932 2.858 -6.143 0.00 0.00 -0.003 C ENDBRANCH 52 54 ENDBRANCH 50 52 ENDBRANCH 31 50 ENDBRANCH 1 31 TORSDOF 22