REMARK Name = BDB054785 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.564 -0.457 -2.530 0.00 0.00 +0.094 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.160 0.911 -2.885 0.00 0.00 -0.324 NA ATOM 3 H LIG 1 0.060 0.968 -3.878 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 -0.924 1.565 -2.714 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -1.262 -0.522 -1.131 0.00 0.00 +0.133 C BRANCH 5 6 ATOM 6 O LIG 1 -0.456 0.093 -0.130 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 0.433 0.212 -0.526 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 -2.643 0.157 -1.146 0.00 0.00 +0.046 C BRANCH 8 9 ATOM 9 C LIG 1 -3.530 -0.148 0.092 0.00 0.00 +0.080 C BRANCH 9 10 ATOM 10 C LIG 1 -4.979 0.181 -0.284 0.00 0.00 +0.216 C ATOM 11 N LIG 1 -5.931 -0.596 0.340 0.00 0.00 -0.314 N ATOM 12 H LIG 1 -5.637 -1.287 1.019 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 -5.285 1.072 -1.076 0.00 0.00 -0.276 OA BRANCH 11 14 ATOM 14 C LIG 1 -7.351 -0.429 0.086 0.00 0.00 +0.119 C BRANCH 14 15 ATOM 15 C LIG 1 -8.105 0.396 1.151 0.00 0.00 +0.057 C ATOM 16 C LIG 1 -8.155 -0.391 2.475 0.00 0.00 +0.022 C ATOM 17 C LIG 1 -9.549 0.617 0.665 0.00 0.00 +0.022 C BRANCH 15 18 ATOM 18 C LIG 1 -7.481 1.776 1.404 0.00 0.00 +0.218 C ATOM 19 O LIG 1 -7.268 2.226 2.527 0.00 0.00 -0.275 OA ATOM 20 N LIG 1 -7.231 2.562 0.316 0.00 0.00 -0.329 N ATOM 21 H LIG 1 -6.739 3.415 0.551 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 -6.827 2.108 -0.504 0.00 0.00 +0.145 HD ENDBRANCH 15 18 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 9 23 ATOM 23 C LIG 1 -3.089 0.558 1.405 0.00 0.00 -0.005 C ATOM 24 C LIG 1 -3.878 0.084 2.631 0.00 0.00 +0.008 C ATOM 25 C LIG 1 -3.134 2.087 1.331 0.00 0.00 +0.008 C ENDBRANCH 9 23 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 26 ATOM 26 C LIG 1 0.636 -1.460 -2.617 0.00 0.00 +0.106 C BRANCH 26 31 ATOM 27 N LIG 1 4.048 -0.893 -0.109 0.00 0.00 -0.265 N ATOM 28 C LIG 1 3.579 0.179 -0.875 0.00 0.00 +0.234 C ATOM 29 O LIG 1 3.807 1.367 -0.642 0.00 0.00 -0.274 OA ATOM 30 C LIG 1 2.705 -0.243 -2.065 0.00 0.00 +0.181 C ATOM 31 N LIG 1 1.724 -1.267 -1.641 0.00 0.00 -0.286 NA ATOM 32 C LIG 1 2.407 -2.508 -1.170 0.00 0.00 +0.033 C ATOM 33 C LIG 1 1.566 -3.049 0.004 0.00 0.00 +0.029 C ATOM 34 C LIG 1 2.536 -3.612 -2.245 0.00 0.00 +0.029 C ATOM 35 C LIG 1 3.858 -2.237 -0.642 0.00 0.00 +0.135 C BRANCH 27 37 ATOM 36 C LIG 1 6.309 -0.053 0.479 0.00 0.00 +0.142 A ATOM 37 C LIG 1 5.117 -0.722 0.812 0.00 0.00 +0.078 A ATOM 38 C LIG 1 4.972 -1.270 2.094 0.00 0.00 +0.027 A ATOM 39 C LIG 1 5.987 -1.135 3.042 0.00 0.00 +0.002 A ATOM 40 C LIG 1 7.165 -0.471 2.709 0.00 0.00 +0.004 A ATOM 41 C LIG 1 7.333 0.058 1.427 0.00 0.00 +0.047 A BRANCH 36 42 ATOM 42 O LIG 1 6.519 0.333 -0.822 0.00 0.00 -0.488 OA BRANCH 42 43 ATOM 43 C LIG 1 6.882 1.714 -0.958 0.00 0.00 +0.257 C BRANCH 43 44 ATOM 44 C LIG 1 8.268 1.815 -1.593 0.00 0.00 +0.200 C BRANCH 44 46 ATOM 45 C LIG 1 9.153 3.814 -0.659 0.00 0.00 +0.194 C ATOM 46 O LIG 1 8.673 3.164 -1.827 0.00 0.00 -0.380 OA ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 36 42 ENDBRANCH 27 37 ENDBRANCH 26 31 ENDBRANCH 1 26 TORSDOF 17