REMARK Name = BDB044872 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.361 1.417 0.218 0.00 0.00 +0.173 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.918 0.942 0.998 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -2.146 1.571 0.232 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.593 0.559 1.071 0.00 0.00 +0.235 C ATOM 5 O LIG 1 -0.221 -0.414 1.728 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.994 0.111 1.535 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -4.147 0.978 2.101 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -5.125 1.676 1.132 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -4.459 2.773 0.281 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -5.413 3.885 -0.167 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -6.838 3.381 -0.322 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -7.387 2.836 0.996 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -6.306 2.268 1.920 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.454 -0.973 0.516 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -3.793 -0.367 -0.740 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -3.001 0.114 -1.047 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -2.412 -2.092 0.261 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -1.907 -2.645 1.473 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -1.188 -2.046 1.776 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -2.928 -3.230 -0.643 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 -4.214 -4.541 1.151 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -4.251 -3.918 -0.243 0.00 0.00 -0.015 C ATOM 23 C LIG 1 -4.596 -4.997 -1.276 0.00 0.00 +0.007 C ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 1.735 1.054 0.549 0.00 0.00 -0.303 N ATOM 25 H LIG 1 1.902 0.109 0.910 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 2.801 1.862 0.250 0.00 0.00 +0.218 C ATOM 27 O LIG 1 2.664 2.947 -0.309 0.00 0.00 -0.275 OA BRANCH 26 28 ATOM 28 C LIG 1 4.162 1.276 0.618 0.00 0.00 +0.088 C BRANCH 28 29 ATOM 29 C LIG 1 5.174 2.432 0.753 0.00 0.00 +0.048 C BRANCH 29 30 ATOM 30 C LIG 1 6.515 2.011 1.311 0.00 0.00 -0.047 A ATOM 31 C LIG 1 7.676 2.132 0.534 0.00 0.00 +0.003 A ATOM 32 C LIG 1 8.914 1.738 1.044 0.00 0.00 +0.000 A ATOM 33 C LIG 1 9.006 1.225 2.336 0.00 0.00 +0.000 A ATOM 34 C LIG 1 7.861 1.111 3.122 0.00 0.00 +0.000 A ATOM 35 C LIG 1 6.622 1.505 2.614 0.00 0.00 +0.003 A ENDBRANCH 29 30 ENDBRANCH 28 29 BRANCH 28 36 ATOM 36 C LIG 1 4.586 0.276 -0.474 0.00 0.00 +0.109 C BRANCH 36 37 ATOM 37 C LIG 1 3.972 -1.103 -0.279 0.00 0.00 +0.216 C ATOM 38 N LIG 1 4.428 -2.111 -1.110 0.00 0.00 -0.297 N ATOM 39 C LIG 1 3.920 -3.474 -0.932 0.00 0.00 +0.136 C ATOM 40 C LIG 1 4.998 -4.507 -1.273 0.00 0.00 +0.179 C ATOM 41 O LIG 1 5.513 -4.391 -2.609 0.00 0.00 -0.377 OA ATOM 42 C LIG 1 5.386 -3.081 -3.175 0.00 0.00 +0.179 C ATOM 43 C LIG 1 5.463 -1.957 -2.136 0.00 0.00 +0.136 C ATOM 44 O LIG 1 3.092 -1.299 0.560 0.00 0.00 -0.276 OA ENDBRANCH 36 37 ENDBRANCH 28 36 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 45 ATOM 45 C LIG 1 0.069 1.185 -1.287 0.00 0.00 +0.115 C BRANCH 45 46 ATOM 46 N LIG 1 -1.259 1.664 -1.760 0.00 0.00 -0.306 NA ATOM 47 C LIG 1 -1.272 3.135 -1.842 0.00 0.00 +0.104 C ATOM 48 C LIG 1 -1.520 1.121 -3.103 0.00 0.00 +0.104 C ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 18