REMARK Name = BDB002346 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.177 1.072 -0.164 0.00 0.00 +0.159 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.951 -0.070 0.319 0.00 0.00 +0.234 C ATOM 3 N LIG 1 1.279 0.977 -0.276 0.00 0.00 -0.302 N ATOM 4 H LIG 1 1.658 1.317 -1.153 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 1.426 -0.826 1.138 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.416 -0.246 -0.136 0.00 0.00 +0.161 C BRANCH 6 8 ATOM 7 C LIG 1 5.296 -0.808 1.389 0.00 0.00 +0.230 C ATOM 8 N LIG 1 4.069 -1.110 0.846 0.00 0.00 -0.302 N ATOM 9 H LIG 1 3.452 -1.754 1.330 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 5.999 0.106 0.958 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C LIG 1 5.776 -1.766 2.512 0.00 0.00 +0.137 C ATOM 12 C LIG 1 4.766 -1.862 3.652 0.00 0.00 +0.034 C BRANCH 11 14 ATOM 13 C LIG 1 7.994 -2.325 3.340 0.00 0.00 +0.101 C ATOM 14 N LIG 1 7.053 -1.252 3.059 0.00 0.00 -0.309 NA ATOM 15 H LIG 1 7.458 -0.622 2.357 0.00 0.00 +0.122 HD ENDBRANCH 11 14 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 16 ATOM 16 C LIG 1 3.501 -0.805 -1.575 0.00 0.00 +0.012 C ATOM 17 C LIG 1 4.939 -0.792 -2.098 0.00 0.00 +0.009 C ATOM 18 C LIG 1 2.913 -2.215 -1.704 0.00 0.00 +0.009 C ENDBRANCH 6 16 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 19 ATOM 19 C LIG 1 -0.748 0.281 -1.359 0.00 0.00 +0.234 C ATOM 20 N LIG 1 -1.954 -0.333 -1.123 0.00 0.00 -0.307 N ATOM 21 H LIG 1 -2.392 -0.258 -0.213 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 -0.168 0.233 -2.444 0.00 0.00 -0.274 OA BRANCH 20 23 ATOM 23 C LIG 1 -2.643 -1.112 -2.140 0.00 0.00 +0.103 C ATOM 24 C LIG 1 -3.515 -2.151 -1.461 0.00 0.00 -0.024 A ATOM 25 C LIG 1 -4.916 -2.024 -1.406 0.00 0.00 -0.042 A ATOM 26 C LIG 1 -5.672 -3.006 -0.747 0.00 0.00 +0.004 A ATOM 27 C LIG 1 -5.048 -4.090 -0.129 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -3.663 -4.210 -0.169 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -5.636 -0.891 -2.094 0.00 0.00 +0.035 C ATOM 30 C LIG 1 -4.727 0.288 -2.428 0.00 0.00 +0.007 C ATOM 31 C LIG 1 -2.901 -3.248 -0.830 0.00 0.00 +0.006 A ATOM 32 C LIG 1 -3.440 -0.199 -3.086 0.00 0.00 +0.027 C ENDBRANCH 20 23 ENDBRANCH 1 19 BRANCH 1 33 ATOM 33 C LIG 1 -0.607 2.542 -0.215 0.00 0.00 +0.033 C BRANCH 33 34 ATOM 34 C LIG 1 -2.086 2.743 0.112 0.00 0.00 +0.026 C BRANCH 34 35 ATOM 35 C LIG 1 -2.449 4.226 0.186 0.00 0.00 +0.145 C BRANCH 35 36 ATOM 36 N LIG 1 -3.875 4.322 0.480 0.00 0.00 -0.253 NA ATOM 37 C LIG 1 -4.405 5.485 0.528 0.00 0.00 +0.188 C BRANCH 37 38 ATOM 38 N LIG 1 -3.847 6.703 0.356 0.00 0.00 -0.370 N ATOM 39 H LIG 1 -2.837 6.711 0.416 0.00 0.00 +0.159 HD ATOM 40 H LIG 1 -4.248 7.396 0.978 0.00 0.00 +0.159 HD ENDBRANCH 37 38 BRANCH 37 41 ATOM 41 N LIG 1 -5.725 5.613 0.777 0.00 0.00 -0.370 N ATOM 42 H LIG 1 -6.178 6.244 0.126 0.00 0.00 +0.159 HD ATOM 43 H LIG 1 -6.168 4.699 0.748 0.00 0.00 +0.159 HD ENDBRANCH 37 41 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 1 33 TORSDOF 14