REMARK Name = BDB043925 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.683 0.660 -0.037 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.549 0.664 1.146 0.00 0.00 -0.310 N ATOM 3 H LIG 1 -1.542 1.501 1.719 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -2.084 -0.394 1.821 0.00 0.00 +0.217 C ATOM 5 O LIG 1 -2.597 -0.194 2.923 0.00 0.00 -0.275 OA BRANCH 4 6 ATOM 6 C LIG 1 -2.035 -1.790 1.210 0.00 0.00 +0.122 C BRANCH 6 7 ATOM 7 C LIG 1 -2.867 -2.059 -0.015 0.00 0.00 -0.020 C ATOM 8 C LIG 1 -4.119 -1.678 -0.324 0.00 0.00 -0.008 C BRANCH 8 9 ATOM 9 C LIG 1 -5.082 -0.826 0.470 0.00 0.00 +0.103 C BRANCH 9 10 ATOM 10 N LIG 1 -5.442 0.272 -0.407 0.00 0.00 -0.275 N ATOM 11 H LIG 1 -5.434 0.156 -1.411 0.00 0.00 +0.153 HD ATOM 12 C LIG 1 -6.042 1.409 0.036 0.00 0.00 +0.401 C ATOM 13 O LIG 1 -6.291 1.670 1.199 0.00 0.00 -0.226 OA BRANCH 12 14 ATOM 14 O LIG 1 -6.329 2.180 -1.038 0.00 0.00 -0.445 OA BRANCH 14 15 ATOM 15 C LIG 1 -7.012 3.449 -0.876 0.00 0.00 +0.107 C ATOM 16 C LIG 1 -8.421 3.250 -0.306 0.00 0.00 +0.055 C ATOM 17 C LIG 1 -7.134 4.007 -2.303 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -6.187 4.432 -0.038 0.00 0.00 +0.055 C ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 9 10 BRANCH 9 19 ATOM 19 C LIG 1 -6.329 -1.622 0.920 0.00 0.00 +0.061 C BRANCH 19 20 ATOM 20 C LIG 1 -6.026 -2.778 1.847 0.00 0.00 -0.045 A ATOM 21 C LIG 1 -6.346 -4.090 1.473 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -6.059 -5.159 2.324 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -5.449 -4.928 3.555 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -5.135 -3.627 3.941 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -5.428 -2.555 3.096 0.00 0.00 +0.004 A ENDBRANCH 19 20 ENDBRANCH 9 19 ENDBRANCH 8 9 ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 26 ATOM 26 C LIG 1 -0.917 1.963 -0.840 0.00 0.00 +0.028 C BRANCH 26 27 ATOM 27 C LIG 1 -2.328 2.088 -1.453 0.00 0.00 -0.015 C ATOM 28 C LIG 1 -2.550 3.513 -1.967 0.00 0.00 +0.007 C ATOM 29 C LIG 1 -2.549 1.097 -2.597 0.00 0.00 +0.007 C ENDBRANCH 26 27 ENDBRANCH 1 26 BRANCH 1 30 ATOM 30 C LIG 1 0.804 0.481 0.397 0.00 0.00 +0.143 C BRANCH 30 31 ATOM 31 O LIG 1 1.232 1.607 1.181 0.00 0.00 -0.389 OA ATOM 32 H LIG 1 1.257 2.398 0.618 0.00 0.00 +0.210 HD ENDBRANCH 30 31 BRANCH 30 33 ATOM 33 C LIG 1 1.739 0.309 -0.804 0.00 0.00 +0.129 C BRANCH 33 36 ATOM 34 N LIG 1 3.941 -0.445 -1.463 0.00 0.00 -0.304 N ATOM 35 H LIG 1 3.897 0.321 -2.125 0.00 0.00 +0.149 HD ATOM 36 C LIG 1 2.995 -0.469 -0.455 0.00 0.00 +0.216 C ATOM 37 O LIG 1 3.159 -1.092 0.588 0.00 0.00 -0.276 OA BRANCH 34 38 ATOM 38 C LIG 1 5.281 -0.996 -1.224 0.00 0.00 +0.159 C BRANCH 38 39 ATOM 39 C LIG 1 6.061 0.155 -0.557 0.00 0.00 +0.234 C ATOM 40 N LIG 1 5.932 0.180 0.814 0.00 0.00 -0.310 N ATOM 41 H LIG 1 5.315 -0.494 1.260 0.00 0.00 +0.149 HD ATOM 42 O LIG 1 6.637 1.030 -1.200 0.00 0.00 -0.274 OA BRANCH 40 43 ATOM 43 C LIG 1 6.585 1.165 1.639 0.00 0.00 +0.139 C BRANCH 43 44 ATOM 44 C LIG 1 7.944 0.684 2.083 0.00 0.00 -0.030 A ATOM 45 C LIG 1 8.093 -0.028 3.281 0.00 0.00 +0.005 A ATOM 46 C LIG 1 9.352 -0.482 3.681 0.00 0.00 +0.000 A ATOM 47 C LIG 1 10.469 -0.238 2.885 0.00 0.00 +0.000 A ATOM 48 C LIG 1 10.329 0.459 1.686 0.00 0.00 +0.000 A ATOM 49 C LIG 1 9.073 0.917 1.284 0.00 0.00 +0.005 A ENDBRANCH 43 44 ENDBRANCH 40 43 ENDBRANCH 38 39 BRANCH 38 50 ATOM 50 C LIG 1 5.902 -1.450 -2.554 0.00 0.00 +0.034 C BRANCH 50 52 ATOM 51 C LIG 1 8.335 -1.760 -1.790 0.00 0.00 +0.007 C ATOM 52 C LIG 1 7.115 -2.401 -2.453 0.00 0.00 -0.015 C ATOM 53 C LIG 1 6.767 -3.722 -1.762 0.00 0.00 +0.007 C ENDBRANCH 50 52 ENDBRANCH 38 50 ENDBRANCH 34 38 ENDBRANCH 33 36 ENDBRANCH 30 33 ENDBRANCH 1 30 TORSDOF 21