REMARK Name = BDB000366 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.263 1.235 0.103 0.00 0.00 +0.025 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.719 0.502 1.051 0.00 0.00 +0.080 C BRANCH 2 3 ATOM 3 N LIG 1 1.331 1.465 1.979 0.00 0.00 -0.325 NA ATOM 4 H LIG 1 1.815 2.183 1.439 0.00 0.00 +0.119 HD ATOM 5 H LIG 1 2.017 1.014 2.576 0.00 0.00 +0.119 HD ENDBRANCH 2 3 BRANCH 2 6 ATOM 6 C LIG 1 1.801 -0.259 0.218 0.00 0.00 +0.132 C BRANCH 6 7 ATOM 7 O LIG 1 2.620 0.686 -0.470 0.00 0.00 -0.390 OA ATOM 8 H LIG 1 3.262 1.052 0.160 0.00 0.00 +0.210 HD ENDBRANCH 6 7 BRANCH 6 9 ATOM 9 C LIG 1 2.665 -1.199 1.081 0.00 0.00 +0.045 C BRANCH 9 10 ATOM 10 C LIG 1 3.678 -2.074 0.308 0.00 0.00 +0.074 C ATOM 11 C LIG 1 2.998 -2.982 -0.717 0.00 0.00 +0.017 C BRANCH 10 12 ATOM 12 C LIG 1 4.808 -1.268 -0.336 0.00 0.00 +0.216 C ATOM 13 N LIG 1 5.525 -0.494 0.560 0.00 0.00 -0.315 N ATOM 14 H LIG 1 5.452 -0.716 1.544 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 5.085 -1.325 -1.529 0.00 0.00 -0.276 OA BRANCH 13 16 ATOM 16 C LIG 1 6.688 0.255 0.125 0.00 0.00 +0.104 C BRANCH 16 17 ATOM 17 C LIG 1 7.933 -0.628 0.063 0.00 0.00 +0.021 C BRANCH 17 18 ATOM 18 C LIG 1 9.187 0.136 -0.358 0.00 0.00 +0.029 C BRANCH 18 19 ATOM 19 C LIG 1 9.168 0.573 -1.818 0.00 0.00 +0.156 C BRANCH 19 20 ATOM 20 O LIG 1 10.401 1.205 -2.136 0.00 0.00 -0.395 OA ATOM 21 H LIG 1 10.459 2.021 -1.612 0.00 0.00 +0.209 HD ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 10 12 ENDBRANCH 9 10 ENDBRANCH 6 9 ENDBRANCH 2 6 ENDBRANCH 1 2 BRANCH 1 22 ATOM 22 C LIG 1 -1.667 1.568 0.691 0.00 0.00 -0.003 C BRANCH 22 23 ATOM 23 C LIG 1 -1.645 2.558 1.894 0.00 0.00 -0.014 C ATOM 24 C LIG 1 -3.012 2.656 2.587 0.00 0.00 +0.007 C ATOM 25 C LIG 1 -1.153 3.961 1.529 0.00 0.00 +0.007 C ENDBRANCH 22 23 BRANCH 22 26 ATOM 26 C LIG 1 -2.594 2.066 -0.454 0.00 0.00 +0.039 C BRANCH 26 31 ATOM 27 C LIG 1 -4.374 -1.022 -1.836 0.00 0.00 +0.162 A ATOM 28 C LIG 1 -3.873 -1.072 -3.151 0.00 0.00 +0.162 A ATOM 29 C LIG 1 -2.950 -0.110 -3.571 0.00 0.00 +0.049 A ATOM 30 C LIG 1 -2.534 0.902 -2.701 0.00 0.00 +0.007 A ATOM 31 C LIG 1 -3.035 0.968 -1.398 0.00 0.00 -0.043 A ATOM 32 C LIG 1 -3.963 0.004 -0.977 0.00 0.00 +0.053 A BRANCH 28 33 ATOM 33 O LIG 1 -4.334 -2.102 -3.933 0.00 0.00 -0.491 OA ATOM 34 C LIG 1 -3.912 -2.135 -5.289 0.00 0.00 +0.277 C ENDBRANCH 28 33 BRANCH 27 35 ATOM 35 O LIG 1 -5.294 -1.982 -1.495 0.00 0.00 -0.488 OA BRANCH 35 36 ATOM 36 C LIG 1 -5.430 -2.323 -0.116 0.00 0.00 +0.231 C BRANCH 36 37 ATOM 37 C LIG 1 -6.670 -1.657 0.469 0.00 0.00 +0.069 C BRANCH 37 38 ATOM 38 C LIG 1 -6.829 -1.988 1.947 0.00 0.00 +0.163 C BRANCH 38 40 ATOM 39 C LIG 1 -8.003 -0.075 2.746 0.00 0.00 +0.193 C ATOM 40 O LIG 1 -8.047 -1.471 2.479 0.00 0.00 -0.383 OA ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 27 35 ENDBRANCH 26 31 ENDBRANCH 22 26 ENDBRANCH 1 22 TORSDOF 22