REMARK Name = BDB044209 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.581 -0.305 -0.385 0.00 0.00 +0.163 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.830 -0.154 0.232 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.538 -0.437 1.155 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.852 0.223 -0.666 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -1.089 0.849 -1.701 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.196 0.381 0.131 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -4.222 -0.713 0.496 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -4.297 -1.893 -0.503 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -3.066 -2.821 -0.442 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -3.353 -4.269 -0.850 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -4.472 -4.355 -1.876 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -5.781 -3.789 -1.328 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -5.582 -2.703 -0.268 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.324 1.638 1.044 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -2.367 2.630 0.639 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -2.643 3.466 1.061 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -4.717 2.312 1.111 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -4.585 3.436 2.000 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -4.450 3.090 2.900 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -5.214 2.836 -0.246 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 -7.113 3.590 -1.708 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -6.717 3.196 -0.281 0.00 0.00 -0.015 C ATOM 23 C LIG 1 -7.103 4.317 0.682 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 1.494 0.317 -1.374 0.00 0.00 -0.302 N ATOM 25 H LIG 1 0.900 0.849 -2.017 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 2.291 -0.470 -2.182 0.00 0.00 +0.234 C ATOM 27 O LIG 1 1.960 -0.654 -3.352 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 3.512 -1.166 -1.555 0.00 0.00 +0.166 C BRANCH 28 29 ATOM 29 N LIG 1 4.097 -0.265 -0.566 0.00 0.00 -0.269 N ATOM 30 H LIG 1 3.500 0.415 -0.116 0.00 0.00 +0.153 HD ATOM 31 C LIG 1 5.407 0.097 -0.587 0.00 0.00 +0.401 C ATOM 32 O LIG 1 6.268 -0.394 -1.294 0.00 0.00 -0.226 OA BRANCH 31 33 ATOM 33 O LIG 1 5.579 1.103 0.299 0.00 0.00 -0.445 OA BRANCH 33 34 ATOM 34 C LIG 1 6.886 1.696 0.503 0.00 0.00 +0.107 C ATOM 35 C LIG 1 7.884 0.669 1.051 0.00 0.00 +0.055 C ATOM 36 C LIG 1 6.660 2.777 1.571 0.00 0.00 +0.055 C ATOM 37 C LIG 1 7.399 2.370 -0.773 0.00 0.00 +0.055 C ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 28 29 BRANCH 28 38 ATOM 38 C LIG 1 3.112 -2.524 -0.965 0.00 0.00 +0.067 C BRANCH 38 39 ATOM 39 C LIG 1 4.277 -3.461 -0.749 0.00 0.00 -0.045 A ATOM 40 C LIG 1 4.613 -4.409 -1.725 0.00 0.00 +0.004 A ATOM 41 C LIG 1 5.692 -5.272 -1.530 0.00 0.00 +0.000 A ATOM 42 C LIG 1 6.447 -5.193 -0.362 0.00 0.00 +0.000 A ATOM 43 C LIG 1 6.126 -4.250 0.612 0.00 0.00 +0.000 A ATOM 44 C LIG 1 5.045 -3.388 0.421 0.00 0.00 +0.004 A ENDBRANCH 38 39 ENDBRANCH 28 38 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 45 ATOM 45 C LIG 1 1.039 -0.154 1.078 0.00 0.00 +0.067 C BRANCH 45 46 ATOM 46 C LIG 1 0.919 1.190 1.762 0.00 0.00 -0.045 A ATOM 47 C LIG 1 1.043 2.409 1.086 0.00 0.00 +0.004 A ATOM 48 C LIG 1 0.951 3.621 1.777 0.00 0.00 +0.000 A ATOM 49 C LIG 1 0.747 3.632 3.154 0.00 0.00 +0.000 A ATOM 50 C LIG 1 0.643 2.429 3.845 0.00 0.00 +0.000 A ATOM 51 C LIG 1 0.734 1.218 3.156 0.00 0.00 +0.004 A ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 19