REMARK Name = BDB017788 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.613 0.138 -0.453 0.00 0.00 -0.309 N ATOM 2 H LIG 1 0.034 0.285 -1.218 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.166 0.283 0.844 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -0.894 0.129 1.823 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -2.008 -0.177 -0.760 0.00 0.00 +0.093 C BRANCH 5 6 ATOM 6 C LIG 1 -2.402 0.294 -2.190 0.00 0.00 +0.011 C ATOM 7 C LIG 1 -2.218 1.820 -2.373 0.00 0.00 +0.005 C ATOM 8 C LIG 1 -1.047 2.178 -3.283 0.00 0.00 +0.000 C ATOM 9 C LIG 1 -1.179 1.550 -4.669 0.00 0.00 +0.000 C ATOM 10 C LIG 1 -1.858 0.180 -4.659 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -1.724 -0.519 -3.311 0.00 0.00 +0.005 C ENDBRANCH 5 6 BRANCH 5 12 ATOM 12 C LIG 1 -2.294 -1.678 -0.515 0.00 0.00 +0.127 C BRANCH 12 14 ATOM 13 C LIG 1 -4.068 -3.315 -1.005 0.00 0.00 +0.241 C ATOM 14 N LIG 1 -3.683 -2.028 -0.732 0.00 0.00 -0.310 N ATOM 15 H LIG 1 -4.397 -1.434 -0.310 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 -3.277 -4.227 -1.225 0.00 0.00 -0.271 OA BRANCH 13 18 ATOM 17 C LIG 1 -5.991 -4.795 -0.912 0.00 0.00 +0.019 C ATOM 18 C LIG 1 -5.553 -3.526 -0.999 0.00 0.00 +0.021 C BRANCH 18 19 ATOM 19 C LIG 1 -6.484 -2.350 -1.167 0.00 0.00 +0.124 C BRANCH 19 20 ATOM 20 N LIG 1 -6.371 -1.337 -0.100 0.00 0.00 -0.294 NA ATOM 21 C LIG 1 -7.034 -0.078 -0.518 0.00 0.00 +0.113 C ATOM 22 C LIG 1 -7.442 0.781 0.687 0.00 0.00 +0.175 C ATOM 23 O LIG 1 -8.434 0.141 1.502 0.00 0.00 -0.377 OA ATOM 24 C LIG 1 -8.342 -1.290 1.485 0.00 0.00 +0.175 C ATOM 25 C LIG 1 -6.923 -1.804 1.196 0.00 0.00 +0.113 C ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 13 18 ENDBRANCH 12 14 ENDBRANCH 5 12 ENDBRANCH 1 5 BRANCH 3 26 ATOM 26 C LIG 1 1.341 0.564 0.972 0.00 0.00 +0.165 C BRANCH 26 27 ATOM 27 N LIG 1 1.551 1.338 2.192 0.00 0.00 -0.304 N ATOM 28 H LIG 1 1.297 0.884 3.063 0.00 0.00 +0.149 HD ATOM 29 C LIG 1 1.469 2.713 2.163 0.00 0.00 +0.213 C ATOM 30 O LIG 1 1.364 3.355 1.123 0.00 0.00 -0.276 OA BRANCH 29 31 ATOM 31 C LIG 1 1.536 3.336 3.543 0.00 0.00 +0.092 C ATOM 32 C LIG 1 1.436 4.851 3.502 0.00 0.00 +0.013 C ENDBRANCH 29 31 ENDBRANCH 26 27 BRANCH 26 33 ATOM 33 C LIG 1 2.067 -0.784 0.992 0.00 0.00 +0.094 C BRANCH 33 34 ATOM 34 C LIG 1 3.556 -0.628 1.028 0.00 0.00 +0.082 A ATOM 35 S LIG 1 4.429 -0.260 -0.405 0.00 0.00 -0.072 S ATOM 36 C LIG 1 5.900 -0.269 0.490 0.00 0.00 +0.039 A ATOM 37 C LIG 1 5.618 -0.569 1.823 0.00 0.00 +0.078 A ATOM 38 C LIG 1 6.684 -0.635 2.739 0.00 0.00 +0.029 A ATOM 39 C LIG 1 7.994 -0.397 2.306 0.00 0.00 +0.006 A ATOM 40 C LIG 1 8.270 -0.091 0.968 0.00 0.00 -0.044 A ATOM 41 C LIG 1 7.212 -0.028 0.042 0.00 0.00 +0.021 A ATOM 42 N LIG 1 4.280 -0.776 2.115 0.00 0.00 -0.244 NA BRANCH 40 43 ATOM 43 C LIG 1 9.690 0.176 0.492 0.00 0.00 +0.013 C ATOM 44 C LIG 1 10.574 -1.065 0.646 0.00 0.00 +0.012 C ATOM 45 C LIG 1 10.308 1.380 1.208 0.00 0.00 +0.012 C ENDBRANCH 40 43 ENDBRANCH 33 34 ENDBRANCH 26 33 ENDBRANCH 3 26 TORSDOF 13