REMARK Name = BDB044712 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.553 -1.616 -1.076 0.00 0.00 +0.102 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -0.860 -1.087 -0.582 0.00 0.00 +0.242 C ATOM 3 N LIG 1 0.344 -1.673 -0.234 0.00 0.00 -0.308 N ATOM 4 H LIG 1 0.354 -2.358 0.515 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.930 -0.230 -1.461 0.00 0.00 -0.273 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.093 -1.543 0.250 0.00 0.00 +0.205 C BRANCH 6 7 ATOM 7 O LIG 1 -3.306 -1.039 -0.307 0.00 0.00 -0.355 OA BRANCH 7 8 ATOM 8 C LIG 1 -3.651 0.296 0.081 0.00 0.00 +0.209 C BRANCH 8 9 ATOM 9 C LIG 1 -4.085 0.432 1.567 0.00 0.00 +0.245 C ATOM 10 N LIG 1 -4.252 1.715 2.091 0.00 0.00 -0.299 N ATOM 11 C LIG 1 -3.581 2.899 1.555 0.00 0.00 +0.110 C ATOM 12 C LIG 1 -3.941 4.176 2.308 0.00 0.00 +0.050 C ATOM 13 C LIG 1 -5.429 4.185 2.659 0.00 0.00 +0.124 C ATOM 14 C LIG 1 -5.781 2.986 3.550 0.00 0.00 +0.050 C ATOM 15 C LIG 1 -4.779 1.839 3.446 0.00 0.00 +0.110 C ATOM 16 O LIG 1 -4.267 -0.571 2.266 0.00 0.00 -0.273 OA BRANCH 13 17 ATOM 17 O LIG 1 -5.717 5.421 3.320 0.00 0.00 -0.351 OA BRANCH 17 18 ATOM 18 C LIG 1 -7.075 5.836 3.191 0.00 0.00 +0.322 C BRANCH 18 19 ATOM 19 O LIG 1 -7.978 4.919 3.795 0.00 0.00 -0.357 OA ATOM 20 C LIG 1 -9.318 5.379 3.718 0.00 0.00 +0.196 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 8 9 BRANCH 8 21 ATOM 21 C LIG 1 -4.772 0.754 -0.878 0.00 0.00 +0.076 C BRANCH 21 22 ATOM 22 C LIG 1 -6.128 0.123 -0.634 0.00 0.00 -0.044 A ATOM 23 C LIG 1 -6.387 -1.186 -1.057 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -7.630 -1.772 -0.822 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -8.627 -1.053 -0.165 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -8.381 0.251 0.261 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -7.138 0.838 0.026 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 8 21 ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 28 ATOM 28 C LIG 1 -2.216 -3.078 0.241 0.00 0.00 +0.041 C BRANCH 28 29 ATOM 29 C LIG 1 -3.422 -3.581 1.043 0.00 0.00 +0.003 C BRANCH 29 31 ATOM 30 C LIG 1 -3.542 -5.837 -0.152 0.00 0.00 +0.004 C ATOM 31 C LIG 1 -3.468 -5.106 1.180 0.00 0.00 -0.003 C ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 6 28 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 32 ATOM 32 C LIG 1 2.145 -0.178 -1.132 0.00 0.00 +0.135 C BRANCH 32 33 ATOM 33 O LIG 1 2.340 0.294 0.211 0.00 0.00 -0.390 OA ATOM 34 H LIG 1 1.463 0.202 0.631 0.00 0.00 +0.210 HD ENDBRANCH 32 33 BRANCH 32 35 ATOM 35 C LIG 1 3.473 -0.027 -1.901 0.00 0.00 +0.046 C BRANCH 35 36 ATOM 36 C LIG 1 4.665 -0.850 -1.341 0.00 0.00 +0.080 C BRANCH 36 37 ATOM 37 C LIG 1 5.609 0.049 -0.527 0.00 0.00 +0.216 C ATOM 38 N LIG 1 5.018 0.629 0.576 0.00 0.00 -0.315 N ATOM 39 H LIG 1 3.999 0.591 0.642 0.00 0.00 +0.149 HD ATOM 40 O LIG 1 6.790 0.233 -0.801 0.00 0.00 -0.276 OA BRANCH 38 41 ATOM 41 C LIG 1 5.739 1.581 1.394 0.00 0.00 +0.106 C BRANCH 41 42 ATOM 42 C LIG 1 5.736 2.977 0.769 0.00 0.00 +0.040 C BRANCH 42 43 ATOM 43 C LIG 1 6.634 3.954 1.522 0.00 0.00 +0.117 C BRANCH 43 44 ATOM 44 N LIG 1 8.037 3.746 1.163 0.00 0.00 -0.355 N ATOM 45 H LIG 1 8.326 2.796 1.393 0.00 0.00 +0.162 HD BRANCH 44 46 ATOM 46 C LIG 1 8.995 4.687 1.462 0.00 0.00 +0.208 C ATOM 47 N LIG 1 10.085 4.522 2.141 0.00 0.00 -0.138 NA BRANCH 46 48 ATOM 48 N LIG 1 8.675 5.891 0.890 0.00 0.00 -0.358 N ATOM 49 H LIG 1 8.117 5.771 0.051 0.00 0.00 +0.162 HD ATOM 50 C LIG 1 9.639 6.964 0.785 0.00 0.00 +0.142 C ENDBRANCH 46 48 BRANCH 47 51 ATOM 51 C LIG 1 10.326 3.327 2.685 0.00 0.00 +0.208 C ATOM 52 N LIG 1 10.505 2.280 3.152 0.00 0.00 -0.169 NA ENDBRANCH 47 51 ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 38 41 ENDBRANCH 36 37 BRANCH 36 53 ATOM 53 C LIG 1 5.380 -1.645 -2.475 0.00 0.00 -0.005 C ATOM 54 C LIG 1 6.025 -0.779 -3.562 0.00 0.00 +0.008 C ATOM 55 C LIG 1 6.388 -2.659 -1.923 0.00 0.00 +0.008 C ENDBRANCH 36 53 ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 1 32 BRANCH 1 56 ATOM 56 C LIG 1 1.309 -2.221 -2.477 0.00 0.00 +0.028 C BRANCH 56 57 ATOM 57 C LIG 1 0.737 -3.658 -2.480 0.00 0.00 -0.009 C ATOM 58 C LIG 1 0.452 -4.131 -3.923 0.00 0.00 +0.003 C ATOM 59 C LIG 1 1.585 -4.984 -4.482 0.00 0.00 +0.000 C ATOM 60 C LIG 1 1.800 -6.250 -3.652 0.00 0.00 +0.000 C ATOM 61 C LIG 1 1.444 -6.077 -2.176 0.00 0.00 +0.000 C ATOM 62 C LIG 1 1.651 -4.638 -1.717 0.00 0.00 +0.003 C ENDBRANCH 56 57 ENDBRANCH 1 56 TORSDOF 28