REMARK Name = BDB038019 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.608 -4.514 0.712 0.00 0.00 -0.300 N ATOM 2 C LIG 1 -3.344 -3.633 1.607 0.00 0.00 +0.110 C ATOM 3 C LIG 1 -2.490 -2.431 2.024 0.00 0.00 +0.050 C ATOM 4 C LIG 1 -0.979 -2.579 1.819 0.00 0.00 +0.120 C ATOM 5 C LIG 1 -0.342 -3.726 2.620 0.00 0.00 +0.033 C ATOM 6 C LIG 1 -1.085 -5.061 2.615 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -1.650 -5.475 1.255 0.00 0.00 +0.108 C ENDROOT BRANCH 1 13 ATOM 8 C LIG 1 -4.664 -4.325 -2.227 0.00 0.00 +0.147 A ATOM 9 C LIG 1 -4.124 -5.319 -3.029 0.00 0.00 +0.099 A ATOM 10 CL LIG 1 -4.717 -5.697 -4.597 0.00 0.00 -0.078 Cl ATOM 11 C LIG 1 -3.069 -6.013 -2.494 0.00 0.00 +0.137 A ATOM 12 N LIG 1 -2.562 -5.773 -1.268 0.00 0.00 -0.221 NA ATOM 13 C LIG 1 -3.127 -4.795 -0.540 0.00 0.00 +0.220 A ATOM 14 N LIG 1 -4.155 -4.066 -1.003 0.00 0.00 -0.198 NA BRANCH 8 15 ATOM 15 N LIG 1 -5.756 -3.559 -2.716 0.00 0.00 -0.298 N ATOM 16 H LIG 1 -6.424 -4.167 -3.180 0.00 0.00 +0.154 HD BRANCH 15 25 ATOM 17 C LIG 1 -6.005 1.755 0.368 0.00 0.00 +0.186 A ATOM 18 C LIG 1 -7.477 2.017 0.157 0.00 0.00 +0.293 A ATOM 19 O LIG 1 -7.954 3.079 0.569 0.00 0.00 -0.264 OA ATOM 20 N LIG 1 -8.220 1.056 -0.522 0.00 0.00 -0.308 N ATOM 21 C LIG 1 -9.648 1.284 -0.695 0.00 0.00 +0.152 C ATOM 22 C LIG 1 -7.617 -0.114 -1.071 0.00 0.00 +0.052 A ATOM 23 C LIG 1 -6.241 -0.321 -0.895 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -5.622 -1.462 -1.430 0.00 0.00 +0.033 A ATOM 25 C LIG 1 -6.353 -2.420 -2.140 0.00 0.00 +0.033 A ATOM 26 C LIG 1 -7.721 -2.192 -2.334 0.00 0.00 +0.025 A ATOM 27 C LIG 1 -8.349 -1.062 -1.798 0.00 0.00 +0.028 A ATOM 28 C LIG 1 -5.444 0.650 -0.148 0.00 0.00 +0.061 A BRANCH 17 29 ATOM 29 O LIG 1 -5.330 2.717 1.101 0.00 0.00 -0.477 OA BRANCH 29 30 ATOM 30 C LIG 1 -4.004 3.033 0.701 0.00 0.00 +0.324 C BRANCH 30 34 ATOM 31 C LIG 1 -5.082 5.202 -2.235 0.00 0.00 +0.128 C ATOM 32 N LIG 1 -4.954 4.571 -0.946 0.00 0.00 -0.316 N ATOM 33 H LIG 1 -5.779 4.509 -0.352 0.00 0.00 +0.148 HD ATOM 34 C LIG 1 -3.912 3.705 -0.672 0.00 0.00 +0.250 C ATOM 35 O LIG 1 -2.966 3.509 -1.432 0.00 0.00 -0.272 OA ENDBRANCH 30 34 ENDBRANCH 29 30 ENDBRANCH 17 29 ENDBRANCH 15 25 ENDBRANCH 8 15 ENDBRANCH 1 13 BRANCH 4 36 ATOM 36 O LIG 1 -0.382 -1.335 2.226 0.00 0.00 -0.373 OA BRANCH 36 37 ATOM 37 C LIG 1 0.921 -1.103 1.678 0.00 0.00 +0.122 C ATOM 38 C LIG 1 0.864 0.155 0.815 0.00 0.00 +0.050 C ATOM 39 C LIG 1 2.253 0.495 0.287 0.00 0.00 +0.107 C ATOM 40 N LIG 1 3.187 0.655 1.415 0.00 0.00 -0.330 N ATOM 41 C LIG 1 3.287 -0.530 2.289 0.00 0.00 +0.107 C ATOM 42 C LIG 1 1.910 -0.904 2.823 0.00 0.00 +0.050 C BRANCH 40 43 ATOM 43 C LIG 1 4.444 1.224 1.133 0.00 0.00 +0.030 A ATOM 44 C LIG 1 5.037 1.192 -0.140 0.00 0.00 +0.037 A ATOM 45 C LIG 1 6.277 1.786 -0.297 0.00 0.00 +0.051 A ATOM 46 C LIG 1 7.126 1.892 -1.482 0.00 0.00 +0.255 C ATOM 47 N LIG 1 8.239 2.597 -1.106 0.00 0.00 -0.222 N ATOM 48 C LIG 1 8.209 2.906 0.225 0.00 0.00 +0.254 C ATOM 49 O LIG 1 9.056 3.457 0.898 0.00 0.00 -0.270 OA ATOM 50 O LIG 1 6.845 1.429 -2.571 0.00 0.00 -0.270 OA ATOM 51 C LIG 1 6.938 2.406 0.745 0.00 0.00 +0.050 A ATOM 52 C LIG 1 6.397 2.469 2.010 0.00 0.00 +0.015 A ATOM 53 C LIG 1 5.143 1.873 2.191 0.00 0.00 +0.024 A BRANCH 47 54 ATOM 54 C LIG 1 9.369 2.827 -1.998 0.00 0.00 +0.171 C ATOM 55 C LIG 1 10.514 1.894 -1.591 0.00 0.00 +0.240 C ATOM 56 O LIG 1 10.342 0.724 -1.250 0.00 0.00 -0.273 OA ATOM 57 N LIG 1 11.778 2.423 -1.646 0.00 0.00 -0.255 N ATOM 58 H LIG 1 12.528 1.773 -1.445 0.00 0.00 +0.158 HD ATOM 59 C LIG 1 12.097 3.724 -1.369 0.00 0.00 +0.219 C ATOM 60 O LIG 1 13.259 4.047 -1.132 0.00 0.00 -0.275 OA ATOM 61 C LIG 1 10.955 4.704 -1.283 0.00 0.00 +0.098 C ATOM 62 C LIG 1 9.779 4.293 -2.153 0.00 0.00 +0.041 C ENDBRANCH 47 54 ENDBRANCH 40 43 ENDBRANCH 36 37 ENDBRANCH 4 36 TORSDOF 10