REMARK Name = BDB045228 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.111 -2.690 0.067 0.00 0.00 +0.247 C ATOM 2 N LIG 1 -0.113 -2.795 -0.610 0.00 0.00 -0.295 N ATOM 3 O LIG 1 1.300 -3.146 1.194 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 8 ATOM 4 C LIG 1 3.706 -0.145 -0.852 0.00 0.00 +0.163 A ATOM 5 C LIG 1 4.587 -0.906 -1.641 0.00 0.00 +0.162 A ATOM 6 C LIG 1 4.317 -2.264 -1.841 0.00 0.00 +0.050 A ATOM 7 C LIG 1 3.168 -2.841 -1.292 0.00 0.00 +0.017 A ATOM 8 C LIG 1 2.272 -2.052 -0.564 0.00 0.00 +0.041 A ATOM 9 C LIG 1 2.548 -0.710 -0.315 0.00 0.00 +0.062 A BRANCH 5 10 ATOM 10 O LIG 1 5.678 -0.241 -2.138 0.00 0.00 -0.491 OA ATOM 11 C LIG 1 6.591 -0.985 -2.932 0.00 0.00 +0.277 C ENDBRANCH 5 10 BRANCH 4 12 ATOM 12 O LIG 1 3.948 1.195 -0.676 0.00 0.00 -0.488 OA BRANCH 12 13 ATOM 13 C LIG 1 4.317 1.516 0.674 0.00 0.00 +0.231 C BRANCH 13 14 ATOM 14 C LIG 1 5.839 1.539 0.803 0.00 0.00 +0.069 C BRANCH 14 15 ATOM 15 C LIG 1 6.291 1.933 2.204 0.00 0.00 +0.163 C BRANCH 15 17 ATOM 16 C LIG 1 6.452 4.300 2.043 0.00 0.00 +0.193 C ATOM 17 O LIG 1 5.767 3.194 2.616 0.00 0.00 -0.383 OA ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 4 12 ENDBRANCH 1 8 BRANCH 2 18 ATOM 18 C LIG 1 -0.499 -2.142 -1.883 0.00 0.00 +0.070 C ATOM 19 C LIG 1 0.320 -2.594 -3.090 0.00 0.00 +0.028 C ATOM 20 C LIG 1 -0.575 -0.619 -1.789 0.00 0.00 +0.028 C ENDBRANCH 2 18 BRANCH 2 21 ATOM 21 C LIG 1 -1.178 -3.493 0.133 0.00 0.00 +0.115 C BRANCH 21 22 ATOM 22 C LIG 1 -1.908 -2.575 1.132 0.00 0.00 +0.050 C ATOM 23 C LIG 1 -3.180 -1.961 0.529 0.00 0.00 +0.138 C ATOM 24 C LIG 1 -4.323 -2.870 1.019 0.00 0.00 +0.112 C ATOM 25 N LIG 1 -3.720 -3.949 1.815 0.00 0.00 -0.313 NA ATOM 26 H LIG 1 -3.507 -4.744 1.212 0.00 0.00 +0.122 HD ATOM 27 C LIG 1 -2.465 -3.371 2.311 0.00 0.00 +0.088 C BRANCH 23 28 ATOM 28 O LIG 1 -3.310 -0.630 1.039 0.00 0.00 -0.370 OA BRANCH 28 29 ATOM 29 C LIG 1 -4.284 0.147 0.338 0.00 0.00 +0.196 C BRANCH 29 30 ATOM 30 C LIG 1 -4.361 1.573 0.854 0.00 0.00 -0.014 A ATOM 31 C LIG 1 -5.249 2.514 0.254 0.00 0.00 -0.013 A ATOM 32 C LIG 1 -5.293 3.837 0.765 0.00 0.00 -0.018 A ATOM 33 C LIG 1 -6.157 4.786 0.193 0.00 0.00 +0.008 A ATOM 34 C LIG 1 -6.982 4.452 -0.879 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -6.955 3.163 -1.392 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -4.473 4.199 1.842 0.00 0.00 +0.008 A ATOM 37 C LIG 1 -3.612 3.276 2.425 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -6.101 2.209 -0.833 0.00 0.00 +0.009 A ATOM 39 C LIG 1 -3.557 1.975 1.936 0.00 0.00 +0.006 A ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 23 28 ENDBRANCH 21 22 ENDBRANCH 2 21 TORSDOF 13