REMARK Name = BDB035123 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.847 -1.679 -1.044 0.00 0.00 -0.296 NA ATOM 2 C LIG 1 0.663 -2.362 -1.604 0.00 0.00 +0.100 C ATOM 3 C LIG 1 -0.391 -1.427 -2.240 0.00 0.00 +0.100 C ATOM 4 N LIG 1 -0.877 -0.334 -1.363 0.00 0.00 -0.292 NA ATOM 5 C LIG 1 -0.033 -0.217 -0.159 0.00 0.00 +0.100 C ATOM 6 C LIG 1 1.470 -0.354 -0.494 0.00 0.00 +0.100 C ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -2.325 -0.432 -1.074 0.00 0.00 +0.101 C ATOM 8 C LIG 1 -2.819 0.497 0.076 0.00 0.00 +0.165 C ATOM 9 N LIG 1 -4.291 0.559 0.223 0.00 0.00 -0.277 NA ATOM 10 C LIG 1 -4.949 0.553 -0.894 0.00 0.00 +0.120 C ATOM 11 C LIG 1 -4.364 0.401 -2.247 0.00 0.00 +0.030 C ATOM 12 C LIG 1 -3.123 -0.096 -2.316 0.00 0.00 -0.004 C BRANCH 10 13 ATOM 13 C LIG 1 -6.475 0.722 -0.828 0.00 0.00 +0.262 C ATOM 14 N LIG 1 -6.926 1.016 0.439 0.00 0.00 -0.307 N ATOM 15 H LIG 1 -6.216 0.927 1.165 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 -7.169 0.585 -1.823 0.00 0.00 -0.269 OA BRANCH 14 17 ATOM 17 C LIG 1 -8.336 0.990 0.790 0.00 0.00 +0.076 C ATOM 18 C LIG 1 -8.617 1.871 2.013 0.00 0.00 +0.037 C ATOM 19 C LIG 1 -8.618 1.054 3.300 0.00 0.00 +0.082 C ATOM 20 N LIG 1 -9.606 -0.025 3.306 0.00 0.00 -0.316 NA ATOM 21 H LIG 1 -10.447 0.266 3.804 0.00 0.00 +0.122 HD ATOM 22 C LIG 1 -9.976 -0.512 1.976 0.00 0.00 +0.082 C ATOM 23 C LIG 1 -8.811 -0.456 0.995 0.00 0.00 +0.037 C ENDBRANCH 14 17 ENDBRANCH 10 13 ENDBRANCH 4 7 BRANCH 1 24 ATOM 24 C LIG 1 2.915 -1.550 -2.052 0.00 0.00 +0.121 C BRANCH 24 34 ATOM 25 C LIG 1 8.422 0.516 0.712 0.00 0.00 +0.077 C ATOM 26 C LIG 1 7.105 1.174 1.123 0.00 0.00 +0.217 C ATOM 27 O LIG 1 7.005 2.230 1.734 0.00 0.00 -0.275 OA ATOM 28 N LIG 1 5.987 0.460 0.778 0.00 0.00 -0.307 N ATOM 29 H LIG 1 5.100 0.849 1.068 0.00 0.00 +0.149 HD ATOM 30 C LIG 1 6.086 -0.834 0.150 0.00 0.00 +0.121 C ATOM 31 C LIG 1 7.083 -0.821 -1.036 0.00 0.00 +0.130 C ATOM 32 N LIG 1 6.493 -0.387 -2.321 0.00 0.00 -0.286 NA ATOM 33 C LIG 1 5.234 -0.590 -2.486 0.00 0.00 +0.110 C ATOM 34 C LIG 1 4.274 -1.179 -1.516 0.00 0.00 -0.018 C ATOM 35 C LIG 1 4.711 -1.255 -0.249 0.00 0.00 +0.003 C ATOM 36 C LIG 1 8.297 0.095 -0.762 0.00 0.00 +0.041 C BRANCH 25 38 ATOM 37 C LIG 1 10.056 1.564 2.363 0.00 0.00 +0.004 C ATOM 38 C LIG 1 9.629 1.448 0.904 0.00 0.00 +0.009 C ENDBRANCH 25 38 ENDBRANCH 24 34 ENDBRANCH 1 24 TORSDOF 6