REMARK Name = BDB044914 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.365 0.520 0.428 0.00 0.00 +0.162 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.397 -1.198 0.315 0.00 0.00 +0.234 C ATOM 3 N LIG 1 0.842 -0.029 -0.170 0.00 0.00 -0.302 N ATOM 4 H LIG 1 1.015 0.176 -1.149 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 1.101 -1.667 1.412 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.509 -1.778 -0.592 0.00 0.00 +0.165 C BRANCH 6 7 ATOM 7 N LIG 1 3.695 -0.982 -0.295 0.00 0.00 -0.270 N ATOM 8 H LIG 1 4.161 -1.118 0.593 0.00 0.00 +0.153 HD ATOM 9 C LIG 1 3.932 0.218 -0.892 0.00 0.00 +0.401 C ATOM 10 O LIG 1 3.280 0.675 -1.820 0.00 0.00 -0.226 OA BRANCH 9 11 ATOM 11 O LIG 1 4.974 0.811 -0.272 0.00 0.00 -0.445 OA BRANCH 11 12 ATOM 12 C LIG 1 5.464 2.107 -0.708 0.00 0.00 +0.107 C ATOM 13 C LIG 1 5.994 2.045 -2.145 0.00 0.00 +0.055 C ATOM 14 C LIG 1 6.637 2.417 0.238 0.00 0.00 +0.055 C ATOM 15 C LIG 1 4.399 3.196 -0.538 0.00 0.00 +0.055 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 16 ATOM 16 C LIG 1 2.756 -3.285 -0.328 0.00 0.00 +0.015 C ATOM 17 C LIG 1 3.989 -3.780 -1.101 0.00 0.00 +0.010 C BRANCH 16 19 ATOM 18 C LIG 1 1.602 -5.580 -0.326 0.00 0.00 +0.004 C ATOM 19 C LIG 1 1.507 -4.111 -0.715 0.00 0.00 +0.002 C ENDBRANCH 16 19 ENDBRANCH 6 16 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 20 ATOM 20 C LIG 1 -1.594 -0.205 -0.177 0.00 0.00 +0.234 C ATOM 21 N LIG 1 -2.766 -0.018 0.534 0.00 0.00 -0.308 N ATOM 22 H LIG 1 -2.661 0.315 1.484 0.00 0.00 +0.149 HD ATOM 23 O LIG 1 -1.539 -0.857 -1.217 0.00 0.00 -0.274 OA BRANCH 21 24 ATOM 24 C LIG 1 -3.984 -0.776 0.219 0.00 0.00 +0.102 C BRANCH 24 25 ATOM 25 C LIG 1 -4.603 -0.342 -1.145 0.00 0.00 +0.145 C BRANCH 25 26 ATOM 26 O LIG 1 -5.722 -1.191 -1.434 0.00 0.00 -0.389 OA ATOM 27 H LIG 1 -5.929 -1.057 -2.384 0.00 0.00 +0.210 HD ENDBRANCH 25 26 BRANCH 25 28 ATOM 28 C LIG 1 -5.066 1.119 -1.151 0.00 0.00 +0.153 C BRANCH 28 29 ATOM 29 C LIG 1 -5.414 1.558 -2.551 0.00 0.00 +0.307 C ATOM 30 O LIG 1 -5.603 0.802 -3.491 0.00 0.00 -0.251 OA BRANCH 29 31 ATOM 31 O LIG 1 -5.545 2.901 -2.664 0.00 0.00 -0.481 OA ATOM 32 H LIG 1 -5.406 3.389 -1.831 0.00 0.00 +0.295 HD ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 24 25 BRANCH 24 33 ATOM 33 C LIG 1 -5.002 -0.664 1.381 0.00 0.00 +0.028 C BRANCH 33 34 ATOM 34 C LIG 1 -4.775 -1.662 2.542 0.00 0.00 -0.015 C ATOM 35 C LIG 1 -3.416 -1.522 3.227 0.00 0.00 +0.007 C ATOM 36 C LIG 1 -5.889 -1.500 3.582 0.00 0.00 +0.007 C ENDBRANCH 33 34 ENDBRANCH 24 33 ENDBRANCH 21 24 ENDBRANCH 1 20 BRANCH 1 37 ATOM 37 C LIG 1 -0.468 2.058 0.261 0.00 0.00 +0.015 C ATOM 38 C LIG 1 -0.456 2.490 -1.211 0.00 0.00 +0.010 C BRANCH 37 39 ATOM 39 C LIG 1 0.649 2.751 1.071 0.00 0.00 +0.002 C ATOM 40 C LIG 1 0.549 4.269 1.082 0.00 0.00 +0.004 C ENDBRANCH 37 39 ENDBRANCH 1 37 TORSDOF 18