REMARK Name = BDB010316 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.520 -1.274 0.744 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -0.205 -0.822 0.816 0.00 0.00 +0.129 A ATOM 3 C LIG 1 0.681 -1.403 1.707 0.00 0.00 +0.185 A ATOM 4 N LIG 1 1.931 -0.872 1.593 0.00 0.00 -0.194 NA ATOM 5 C LIG 1 1.851 0.007 0.620 0.00 0.00 +0.201 A ATOM 6 N LIG 1 0.354 -2.372 2.573 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 -0.936 -2.720 2.484 0.00 0.00 +0.242 A ATOM 8 N LIG 1 0.537 0.179 0.227 0.00 0.00 -0.307 N ATOM 9 N LIG 1 -1.863 -2.228 1.627 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 N LIG 1 2.893 0.705 0.071 0.00 0.00 -0.292 N ATOM 11 C LIG 1 3.200 0.384 -1.358 0.00 0.00 +0.125 C ATOM 12 C LIG 1 4.374 1.214 -1.906 0.00 0.00 +0.029 C ATOM 13 C LIG 1 5.563 1.309 -0.961 0.00 0.00 +0.004 C ATOM 14 C LIG 1 5.099 1.779 0.408 0.00 0.00 +0.019 C ATOM 15 C LIG 1 4.047 0.838 0.978 0.00 0.00 +0.108 C BRANCH 11 16 ATOM 16 C LIG 1 3.297 -1.104 -1.707 0.00 0.00 +0.062 A ATOM 17 N LIG 1 2.441 -1.540 -2.676 0.00 0.00 -0.258 NA ATOM 18 C LIG 1 2.482 -2.847 -3.015 0.00 0.00 +0.111 A ATOM 19 C LIG 1 3.344 -3.763 -2.444 0.00 0.00 +0.020 A ATOM 20 C LIG 1 4.216 -3.313 -1.463 0.00 0.00 +0.003 A ATOM 21 C LIG 1 4.197 -1.970 -1.091 0.00 0.00 +0.025 A ENDBRANCH 11 16 ENDBRANCH 5 10 BRANCH 1 22 ATOM 22 N LIG 1 -2.430 -0.777 -0.175 0.00 0.00 -0.324 N ATOM 23 H LIG 1 -1.972 -0.536 -1.047 0.00 0.00 +0.148 HD BRANCH 22 25 ATOM 24 C LIG 1 -4.650 -1.309 0.819 0.00 0.00 +0.028 C ATOM 25 C LIG 1 -3.739 -1.406 -0.401 0.00 0.00 +0.072 C BRANCH 25 26 ATOM 26 C LIG 1 -3.634 -2.804 -1.020 0.00 0.00 +0.009 C ATOM 27 C LIG 1 -4.938 -3.428 -1.600 0.00 0.00 +0.005 C ATOM 28 C LIG 1 -4.337 -4.809 -1.269 0.00 0.00 +0.001 C ATOM 29 C LIG 1 -3.515 -4.104 -0.170 0.00 0.00 +0.005 C ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 1 22 BRANCH 7 30 ATOM 30 C LIG 1 -1.389 -3.788 3.446 0.00 0.00 +0.375 C ATOM 31 O LIG 1 -0.707 -4.371 4.273 0.00 0.00 -0.242 OA BRANCH 30 32 ATOM 32 O LIG 1 -2.704 -4.093 3.337 0.00 0.00 -0.475 OA ATOM 33 H LIG 1 -2.837 -4.782 4.019 0.00 0.00 +0.296 HD ENDBRANCH 30 32 ENDBRANCH 7 30 BRANCH 8 34 ATOM 34 C LIG 1 0.014 1.312 -0.517 0.00 0.00 +0.128 C BRANCH 34 35 ATOM 35 C LIG 1 -0.849 2.277 0.326 0.00 0.00 +0.009 C ATOM 36 C LIG 1 -1.518 3.338 -0.573 0.00 0.00 +0.005 C ATOM 37 C LIG 1 -0.720 4.637 -0.628 0.00 0.00 +0.003 C ATOM 38 C LIG 1 -0.565 5.283 0.761 0.00 0.00 -0.014 C ATOM 39 C LIG 1 -1.617 6.369 0.993 0.00 0.00 +0.007 C ATOM 40 C LIG 1 -0.611 4.250 1.900 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -0.021 2.916 1.461 0.00 0.00 +0.005 C ENDBRANCH 34 35 ENDBRANCH 8 34 TORSDOF 9