REMARK Name = BDB002074 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.729 -1.181 1.872 0.00 0.00 +0.152 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -3.211 -0.738 1.968 0.00 0.00 +0.180 C ATOM 3 C LIG 1 -4.313 -1.793 1.837 0.00 0.00 +0.172 C ATOM 4 C LIG 1 -5.511 -0.935 1.404 0.00 0.00 +0.048 C ATOM 5 C LIG 1 -6.665 -1.741 0.795 0.00 0.00 +0.019 C ATOM 6 C LIG 1 -6.099 -0.216 2.653 0.00 0.00 +0.019 C ATOM 7 C LIG 1 -4.825 0.089 0.447 0.00 0.00 +0.181 C ATOM 8 O LIG 1 -5.567 1.319 0.476 0.00 0.00 -0.344 OA ATOM 9 C LIG 1 -5.026 2.326 -0.390 0.00 0.00 +0.131 C ATOM 10 C LIG 1 -5.260 1.941 -1.867 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -4.099 2.444 -2.731 0.00 0.00 +0.013 C ATOM 12 C LIG 1 -5.456 0.423 -2.011 0.00 0.00 +0.125 C ATOM 13 C LIG 1 -4.604 -0.363 -1.018 0.00 0.00 +0.097 C ATOM 14 O LIG 1 -3.506 0.309 1.020 0.00 0.00 -0.340 OA BRANCH 12 15 ATOM 15 O LIG 1 -6.836 0.110 -1.824 0.00 0.00 -0.391 OA ATOM 16 H LIG 1 -7.131 0.548 -1.004 0.00 0.00 +0.210 HD ENDBRANCH 12 15 BRANCH 9 17 ATOM 17 C LIG 1 -5.641 3.687 -0.001 0.00 0.00 +0.060 C BRANCH 17 18 ATOM 18 C LIG 1 -7.144 3.743 -0.099 0.00 0.00 -0.013 C ATOM 19 C LIG 1 -7.817 4.612 -0.871 0.00 0.00 +0.084 C BRANCH 19 20 ATOM 20 C LIG 1 -9.238 4.637 -0.930 0.00 0.00 +0.091 C ATOM 21 N LIG 1 -10.395 4.672 -0.992 0.00 0.00 -0.191 NA ENDBRANCH 19 20 ENDBRANCH 17 18 ENDBRANCH 9 17 BRANCH 3 22 ATOM 22 O LIG 1 -3.977 -2.752 0.849 0.00 0.00 -0.280 OA BRANCH 22 23 ATOM 23 P LIG 1 -4.144 -4.299 1.220 0.00 0.00 +0.473 P ATOM 24 O LIG 1 -5.530 -4.739 1.534 0.00 0.00 -0.228 OA BRANCH 23 25 ATOM 25 O LIG 1 -3.508 -5.075 -0.018 0.00 0.00 -0.303 OA ATOM 26 H LIG 1 -3.978 -5.923 -0.152 0.00 0.00 +0.222 HD ENDBRANCH 23 25 BRANCH 23 27 ATOM 27 O LIG 1 -3.075 -4.560 2.370 0.00 0.00 -0.303 OA ATOM 28 H LIG 1 -2.228 -4.103 2.189 0.00 0.00 +0.222 HD ENDBRANCH 23 27 ENDBRANCH 22 23 ENDBRANCH 3 22 ENDBRANCH 1 2 BRANCH 1 30 ATOM 29 C LIG 1 -1.364 -2.183 4.011 0.00 0.00 +0.194 C ATOM 30 O LIG 1 -1.475 -2.399 2.603 0.00 0.00 -0.377 OA ENDBRANCH 1 30 BRANCH 1 31 ATOM 31 C LIG 1 -1.212 -1.401 0.436 0.00 0.00 +0.066 C BRANCH 31 32 ATOM 32 C LIG 1 0.335 -1.451 0.326 0.00 0.00 +0.122 C BRANCH 32 33 ATOM 33 C LIG 1 1.087 -0.144 0.710 0.00 0.00 +0.044 C ATOM 34 C LIG 1 0.396 1.101 0.118 0.00 0.00 +0.013 C BRANCH 33 35 ATOM 35 C LIG 1 2.581 -0.131 0.258 0.00 0.00 +0.126 C BRANCH 35 36 ATOM 36 C LIG 1 3.527 -1.177 0.916 0.00 0.00 +0.038 C ATOM 37 C LIG 1 3.481 -1.179 2.449 0.00 0.00 +0.014 C BRANCH 36 38 ATOM 38 C LIG 1 4.968 -1.074 0.418 0.00 0.00 -0.018 C ATOM 39 C LIG 1 5.852 -0.057 0.489 0.00 0.00 -0.051 C ATOM 40 C LIG 1 5.626 1.277 1.150 0.00 0.00 +0.044 C BRANCH 39 41 ATOM 41 C LIG 1 7.186 -0.215 -0.109 0.00 0.00 -0.048 C ATOM 42 C LIG 1 7.539 0.542 -1.169 0.00 0.00 +0.003 C ATOM 43 C LIG 1 8.068 -1.230 0.573 0.00 0.00 +0.044 C BRANCH 42 44 ATOM 44 C LIG 1 8.804 0.512 -1.877 0.00 0.00 +0.001 C ATOM 45 C LIG 1 9.073 1.342 -2.901 0.00 0.00 +0.004 C BRANCH 45 46 ATOM 46 C LIG 1 10.315 1.396 -3.678 0.00 0.00 -0.040 C ATOM 47 C LIG 1 10.417 2.302 -4.674 0.00 0.00 +0.092 C ATOM 48 C LIG 1 11.422 0.432 -3.319 0.00 0.00 +0.044 C BRANCH 47 49 ATOM 49 C LIG 1 11.559 2.470 -5.504 0.00 0.00 +0.092 C ATOM 50 N LIG 1 12.481 2.630 -6.190 0.00 0.00 -0.191 NA ENDBRANCH 47 49 ENDBRANCH 45 46 ENDBRANCH 42 44 ENDBRANCH 39 41 ENDBRANCH 36 38 ENDBRANCH 35 36 BRANCH 35 51 ATOM 51 O LIG 1 2.612 -0.267 -1.173 0.00 0.00 -0.391 OA ATOM 52 H LIG 1 3.548 -0.272 -1.442 0.00 0.00 +0.210 HD ENDBRANCH 35 51 ENDBRANCH 33 35 ENDBRANCH 32 33 BRANCH 32 53 ATOM 53 O LIG 1 0.843 -2.528 1.124 0.00 0.00 -0.391 OA ATOM 54 H LIG 1 0.121 -2.855 1.696 0.00 0.00 +0.210 HD ENDBRANCH 32 53 ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 22