REMARK Name = BDB021106 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.013 0.716 -0.696 0.00 0.00 +0.244 C ATOM 2 N LIG 1 0.798 -0.121 -1.463 0.00 0.00 -0.311 N ATOM 3 H LIG 1 0.397 -0.982 -1.811 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.446 1.652 -0.037 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 -3.462 -0.410 -1.719 0.00 0.00 +0.142 A ATOM 6 C LIG 1 -4.176 -0.234 -0.506 0.00 0.00 +0.075 A ATOM 7 C LIG 1 -3.490 0.267 0.608 0.00 0.00 +0.028 A ATOM 8 C LIG 1 -2.132 0.584 0.532 0.00 0.00 +0.015 A ATOM 9 C LIG 1 -1.435 0.386 -0.661 0.00 0.00 +0.040 A ATOM 10 C LIG 1 -2.101 -0.096 -1.794 0.00 0.00 +0.060 A BRANCH 5 12 ATOM 11 C LIG 1 -3.535 -1.145 -3.996 0.00 0.00 +0.277 C ATOM 12 O LIG 1 -4.212 -0.882 -2.773 0.00 0.00 -0.493 OA ENDBRANCH 5 12 BRANCH 6 13 ATOM 13 N LIG 1 -5.532 -0.621 -0.468 0.00 0.00 -0.297 N ATOM 14 H LIG 1 -5.996 -0.421 -1.351 0.00 0.00 +0.154 HD BRANCH 13 15 ATOM 15 C LIG 1 -6.482 -0.698 0.546 0.00 0.00 +0.125 A ATOM 16 N LIG 1 -7.742 -0.377 0.190 0.00 0.00 -0.215 NA ATOM 17 C LIG 1 -8.735 -0.420 1.110 0.00 0.00 +0.146 A ATOM 18 N LIG 1 -10.032 -0.075 0.712 0.00 0.00 -0.299 N ATOM 19 C LIG 1 -10.879 0.483 1.779 0.00 0.00 +0.158 C ATOM 20 C LIG 1 -10.831 -0.398 3.043 0.00 0.00 +0.240 C ATOM 21 N LIG 1 -9.575 -0.909 3.375 0.00 0.00 -0.270 N ATOM 22 C LIG 1 -9.398 -1.583 4.649 0.00 0.00 +0.138 C ATOM 23 O LIG 1 -11.828 -0.536 3.756 0.00 0.00 -0.273 OA ATOM 24 C LIG 1 -10.471 1.904 2.185 0.00 0.00 +0.038 C ATOM 25 C LIG 1 -8.496 -0.833 2.438 0.00 0.00 +0.076 A ATOM 26 C LIG 1 -7.195 -1.199 2.781 0.00 0.00 +0.030 A ATOM 27 C LIG 1 -6.182 -1.129 1.828 0.00 0.00 +0.046 A BRANCH 18 28 ATOM 28 C LIG 1 -10.295 0.098 -0.720 0.00 0.00 +0.076 C ATOM 29 C LIG 1 -10.167 1.548 -1.199 0.00 0.00 +0.022 C ATOM 30 C LIG 1 -11.598 2.013 -1.427 0.00 0.00 +0.002 C ATOM 31 C LIG 1 -12.277 0.770 -1.977 0.00 0.00 +0.002 C ATOM 32 C LIG 1 -11.710 -0.362 -1.128 0.00 0.00 +0.022 C ENDBRANCH 18 28 ENDBRANCH 13 15 ENDBRANCH 6 13 ENDBRANCH 1 9 BRANCH 2 33 ATOM 33 C LIG 1 2.240 0.015 -1.497 0.00 0.00 +0.104 C BRANCH 33 34 ATOM 34 C LIG 1 2.933 -0.523 -0.244 0.00 0.00 +0.020 C BRANCH 34 35 ATOM 35 C LIG 1 2.622 -1.999 0.026 0.00 0.00 +0.020 C BRANCH 35 36 ATOM 36 C LIG 1 3.337 -2.539 1.266 0.00 0.00 +0.104 C BRANCH 36 37 ATOM 37 N LIG 1 4.724 -2.874 1.004 0.00 0.00 -0.313 N ATOM 38 H LIG 1 4.938 -3.825 0.730 0.00 0.00 +0.149 HD ATOM 39 C LIG 1 5.761 -1.999 1.273 0.00 0.00 +0.251 C ATOM 40 O LIG 1 5.586 -0.865 1.704 0.00 0.00 -0.272 OA BRANCH 39 41 ATOM 41 C LIG 1 7.145 -2.583 0.954 0.00 0.00 +0.324 C BRANCH 41 42 ATOM 42 O LIG 1 8.211 -1.656 0.868 0.00 0.00 -0.482 OA BRANCH 42 43 ATOM 43 C LIG 1 8.364 -0.936 -0.277 0.00 0.00 +0.134 A ATOM 44 C LIG 1 9.524 -0.189 -0.408 0.00 0.00 +0.091 A ATOM 45 C LIG 1 10.677 -0.018 0.485 0.00 0.00 +0.258 C ATOM 46 N LIG 1 11.558 0.810 -0.162 0.00 0.00 -0.222 N ATOM 47 C LIG 1 11.072 1.219 -1.370 0.00 0.00 +0.255 C ATOM 48 O LIG 1 11.569 1.974 -2.183 0.00 0.00 -0.270 OA ATOM 49 O LIG 1 10.823 -0.539 1.575 0.00 0.00 -0.269 OA ATOM 50 C LIG 1 9.775 0.571 -1.540 0.00 0.00 +0.053 A ATOM 51 C LIG 1 8.890 0.644 -2.597 0.00 0.00 +0.014 A ATOM 52 C LIG 1 7.708 -0.088 -2.485 0.00 0.00 +0.004 A ATOM 53 C LIG 1 7.448 -0.870 -1.337 0.00 0.00 +0.046 A BRANCH 46 54 ATOM 54 C LIG 1 12.771 1.317 0.462 0.00 0.00 +0.171 C ATOM 55 C LIG 1 12.541 2.765 0.903 0.00 0.00 +0.240 C ATOM 56 O LIG 1 11.431 3.250 1.116 0.00 0.00 -0.273 OA ATOM 57 N LIG 1 13.679 3.517 1.103 0.00 0.00 -0.255 N ATOM 58 H LIG 1 13.527 4.476 1.388 0.00 0.00 +0.158 HD ATOM 59 C LIG 1 14.975 3.176 0.804 0.00 0.00 +0.219 C ATOM 60 O LIG 1 15.892 3.978 0.954 0.00 0.00 -0.275 OA ATOM 61 C LIG 1 15.212 1.756 0.343 0.00 0.00 +0.098 C ATOM 62 C LIG 1 14.011 1.220 -0.422 0.00 0.00 +0.041 C ENDBRANCH 46 54 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 39 41 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 14