REMARK Name = BDB010234 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.563 -0.312 1.097 0.00 0.00 +0.201 A ATOM 2 N LIG 1 -0.515 -0.157 0.213 0.00 0.00 -0.303 N ATOM 3 C LIG 1 0.524 -0.946 0.655 0.00 0.00 +0.130 A ATOM 4 C LIG 1 0.022 -1.538 1.804 0.00 0.00 +0.185 A ATOM 5 N LIG 1 0.700 -2.414 2.559 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 1.917 -2.677 2.068 0.00 0.00 +0.242 A ATOM 7 N LIG 1 2.485 -2.148 0.958 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 1.813 -1.246 0.220 0.00 0.00 +0.149 A ATOM 9 N LIG 1 -1.250 -1.125 2.075 0.00 0.00 -0.194 NA ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -3.939 -0.590 0.793 0.00 0.00 +0.076 C ATOM 11 N LIG 1 -2.752 0.327 0.895 0.00 0.00 -0.298 N ATOM 12 C LIG 1 -2.966 1.385 1.913 0.00 0.00 +0.108 C ATOM 13 C LIG 1 -4.149 2.256 1.519 0.00 0.00 +0.019 C ATOM 14 C LIG 1 -5.408 1.411 1.392 0.00 0.00 +0.003 C ATOM 15 C LIG 1 -5.180 0.251 0.427 0.00 0.00 +0.022 C BRANCH 10 16 ATOM 16 C LIG 1 -3.701 -1.684 -0.286 0.00 0.00 +0.025 C BRANCH 16 18 ATOM 17 C LIG 1 -5.283 -3.411 0.727 0.00 0.00 +0.007 C ATOM 18 C LIG 1 -4.868 -2.661 -0.539 0.00 0.00 -0.015 C ATOM 19 C LIG 1 -4.472 -3.664 -1.626 0.00 0.00 +0.007 C ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 20 ATOM 20 C LIG 1 2.743 -3.659 2.857 0.00 0.00 +0.375 C ATOM 21 O LIG 1 2.411 -4.252 3.871 0.00 0.00 -0.242 OA BRANCH 20 22 ATOM 22 O LIG 1 3.979 -3.863 2.340 0.00 0.00 -0.475 OA ATOM 23 H LIG 1 4.382 -4.510 2.955 0.00 0.00 +0.296 HD ENDBRANCH 20 22 ENDBRANCH 6 20 BRANCH 8 24 ATOM 24 N LIG 1 2.386 -0.671 -0.903 0.00 0.00 -0.324 N ATOM 25 H LIG 1 2.084 0.287 -1.032 0.00 0.00 +0.148 HD BRANCH 24 26 ATOM 26 C LIG 1 3.812 -0.835 -1.218 0.00 0.00 +0.072 C ATOM 27 C LIG 1 4.137 -2.270 -1.634 0.00 0.00 +0.028 C BRANCH 26 28 ATOM 28 C LIG 1 4.757 -0.344 -0.110 0.00 0.00 +0.009 C ATOM 29 C LIG 1 4.621 1.143 0.327 0.00 0.00 +0.005 C ATOM 30 C LIG 1 5.751 1.484 -0.658 0.00 0.00 +0.001 C ATOM 31 C LIG 1 6.202 0.017 -0.554 0.00 0.00 +0.005 C ENDBRANCH 26 28 ENDBRANCH 24 26 ENDBRANCH 8 24 BRANCH 2 32 ATOM 32 C LIG 1 -0.576 0.614 -1.019 0.00 0.00 +0.160 C BRANCH 32 33 ATOM 33 C LIG 1 0.212 1.908 -0.992 0.00 0.00 -0.028 A ATOM 34 C LIG 1 0.573 2.490 -2.218 0.00 0.00 +0.006 A ATOM 35 C LIG 1 1.303 3.681 -2.260 0.00 0.00 +0.013 A ATOM 36 C LIG 1 1.680 4.328 -1.076 0.00 0.00 +0.055 A ATOM 37 C LIG 1 1.309 3.758 0.150 0.00 0.00 +0.013 A ATOM 38 C LIG 1 0.575 2.570 0.190 0.00 0.00 +0.006 A BRANCH 36 39 ATOM 39 C LIG 1 2.503 5.591 -1.128 0.00 0.00 +0.417 C ATOM 40 F LIG 1 3.818 5.337 -1.368 0.00 0.00 -0.166 F ATOM 41 F LIG 1 2.468 6.310 0.027 0.00 0.00 -0.166 F ATOM 42 F LIG 1 2.101 6.442 -2.108 0.00 0.00 -0.166 F ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 11