REMARK Name = BDB043351 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.197 -0.663 1.216 0.00 0.00 -0.309 N ATOM 2 H LIG 1 -0.655 -0.833 0.668 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 0.057 -0.239 2.526 0.00 0.00 +0.230 C ATOM 4 O LIG 1 1.013 0.074 3.227 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.424 -0.152 2.966 0.00 0.00 +0.138 C ATOM 6 C LIG 1 -1.541 0.079 4.468 0.00 0.00 +0.034 C BRANCH 5 7 ATOM 7 N LIG 1 -2.053 0.982 2.246 0.00 0.00 -0.295 NA ATOM 8 H LIG 1 -1.435 1.263 1.478 0.00 0.00 +0.123 HD BRANCH 7 9 ATOM 9 C LIG 1 -3.372 0.667 1.647 0.00 0.00 +0.145 C BRANCH 9 10 ATOM 10 C LIG 1 -3.253 -0.457 0.582 0.00 0.00 +0.233 C ATOM 11 N LIG 1 -4.359 -1.253 0.337 0.00 0.00 -0.296 N ATOM 12 C LIG 1 -4.251 -2.353 -0.630 0.00 0.00 +0.136 C ATOM 13 C LIG 1 -5.088 -3.561 -0.190 0.00 0.00 +0.179 C ATOM 14 O LIG 1 -6.477 -3.265 0.015 0.00 0.00 -0.377 OA ATOM 15 C LIG 1 -6.750 -1.888 0.294 0.00 0.00 +0.179 C ATOM 16 C LIG 1 -5.628 -1.197 1.075 0.00 0.00 +0.136 C ATOM 17 O LIG 1 -2.189 -0.631 -0.026 0.00 0.00 -0.274 OA ENDBRANCH 9 10 BRANCH 9 18 ATOM 18 C LIG 1 -3.993 1.932 1.000 0.00 0.00 +0.063 C BRANCH 18 19 ATOM 19 C LIG 1 -3.099 2.663 0.020 0.00 0.00 -0.045 A ATOM 20 C LIG 1 -2.315 3.743 0.453 0.00 0.00 +0.004 A ATOM 21 C LIG 1 -1.462 4.402 -0.434 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -1.375 3.982 -1.762 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -2.154 2.916 -2.207 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -3.015 2.260 -1.320 0.00 0.00 +0.004 A ENDBRANCH 18 19 ENDBRANCH 9 18 ENDBRANCH 7 9 ENDBRANCH 5 7 ENDBRANCH 3 5 BRANCH 1 25 ATOM 25 C LIG 1 1.493 -0.733 0.531 0.00 0.00 +0.104 C BRANCH 25 26 ATOM 26 C LIG 1 1.759 0.566 -0.284 0.00 0.00 +0.163 C BRANCH 26 27 ATOM 27 O LIG 1 0.761 0.731 -1.307 0.00 0.00 -0.387 OA ATOM 28 H LIG 1 -0.111 0.528 -0.923 0.00 0.00 +0.210 HD ENDBRANCH 26 27 BRANCH 26 29 ATOM 29 C LIG 1 1.845 1.847 0.582 0.00 0.00 +0.145 C BRANCH 29 30 ATOM 30 O LIG 1 2.760 1.690 1.662 0.00 0.00 -0.389 OA ATOM 31 H LIG 1 2.280 1.248 2.397 0.00 0.00 +0.210 HD ENDBRANCH 29 30 BRANCH 29 32 ATOM 32 C LIG 1 2.200 3.116 -0.218 0.00 0.00 +0.037 C BRANCH 32 34 ATOM 33 C LIG 1 4.462 2.401 -1.216 0.00 0.00 +0.007 C ATOM 34 C LIG 1 3.695 3.451 -0.418 0.00 0.00 -0.015 C ATOM 35 C LIG 1 3.819 4.808 -1.117 0.00 0.00 +0.007 C ENDBRANCH 32 34 ENDBRANCH 29 32 ENDBRANCH 26 29 ENDBRANCH 25 26 BRANCH 25 36 ATOM 36 C LIG 1 1.508 -1.997 -0.361 0.00 0.00 +0.028 C BRANCH 36 37 ATOM 37 C LIG 1 2.917 -2.431 -0.825 0.00 0.00 -0.009 C ATOM 38 C LIG 1 3.813 -2.813 0.373 0.00 0.00 +0.003 C ATOM 39 C LIG 1 4.870 -3.874 0.052 0.00 0.00 +0.000 C ATOM 40 C LIG 1 5.355 -3.776 -1.388 0.00 0.00 +0.000 C ATOM 41 C LIG 1 4.209 -3.972 -2.383 0.00 0.00 +0.000 C ATOM 42 C LIG 1 2.829 -3.588 -1.828 0.00 0.00 +0.003 C ENDBRANCH 36 37 ENDBRANCH 25 36 ENDBRANCH 1 25 TORSDOF 15