REMARK Name = BDB010861 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.927 -1.142 1.248 0.00 0.00 +0.125 A ATOM 2 N LIG 1 0.920 -0.836 0.354 0.00 0.00 -0.323 N ATOM 3 C LIG 1 -0.273 -1.271 0.895 0.00 0.00 +0.128 A ATOM 4 C LIG 1 0.086 -1.710 2.161 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -0.775 -2.183 3.074 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 -2.031 -2.206 2.613 0.00 0.00 +0.203 A ATOM 7 N LIG 1 -2.475 -1.826 1.402 0.00 0.00 -0.208 NA ATOM 8 C LIG 1 -1.606 -1.345 0.491 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.425 -1.610 2.374 0.00 0.00 -0.212 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -3.045 -2.691 3.576 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -2.652 -3.080 4.800 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -1.714 -3.073 5.166 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -3.755 -3.444 5.467 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -3.801 -3.831 6.623 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -4.835 -3.297 4.633 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -4.323 -2.791 3.394 0.00 0.00 -0.051 NA ENDBRANCH 6 10 BRANCH 1 17 ATOM 17 C LIG 1 3.496 -0.959 1.056 0.00 0.00 +0.072 C ATOM 18 C LIG 1 4.329 -1.085 2.330 0.00 0.00 +0.022 C ATOM 19 C LIG 1 4.161 0.249 1.678 0.00 0.00 +0.022 C BRANCH 17 25 ATOM 20 C LIG 1 4.845 -4.969 -1.652 0.00 0.00 +0.073 C ATOM 21 C LIG 1 4.685 -3.532 -1.307 0.00 0.00 +0.076 A ATOM 22 S LIG 1 5.244 -2.322 -2.382 0.00 0.00 -0.077 S ATOM 23 C LIG 1 4.693 -1.102 -1.298 0.00 0.00 +0.011 A ATOM 24 C LIG 1 4.870 0.324 -1.679 0.00 0.00 +0.053 C ATOM 25 C LIG 1 4.126 -1.707 -0.189 0.00 0.00 +0.065 A ATOM 26 N LIG 1 4.122 -3.091 -0.206 0.00 0.00 -0.248 NA ENDBRANCH 17 25 ENDBRANCH 1 17 BRANCH 8 27 ATOM 27 N LIG 1 -2.063 -0.998 -0.767 0.00 0.00 -0.324 N ATOM 28 H LIG 1 -1.451 -0.454 -1.349 0.00 0.00 +0.148 HD BRANCH 27 29 ATOM 29 C LIG 1 -3.489 -0.741 -0.969 0.00 0.00 +0.072 C ATOM 30 C LIG 1 -3.834 -1.157 -2.402 0.00 0.00 +0.028 C BRANCH 29 31 ATOM 31 C LIG 1 -3.791 0.748 -0.792 0.00 0.00 +0.009 C ATOM 32 C LIG 1 -3.707 1.341 0.643 0.00 0.00 +0.005 C ATOM 33 C LIG 1 -4.884 2.257 0.253 0.00 0.00 +0.001 C ATOM 34 C LIG 1 -5.288 1.171 -0.765 0.00 0.00 +0.005 C ENDBRANCH 29 31 ENDBRANCH 27 29 ENDBRANCH 8 27 BRANCH 2 35 ATOM 35 C LIG 1 1.086 -0.154 -0.912 0.00 0.00 +0.127 C BRANCH 35 36 ATOM 36 C LIG 1 0.584 1.304 -0.916 0.00 0.00 +0.009 C ATOM 37 C LIG 1 0.572 1.847 -2.359 0.00 0.00 +0.005 C ATOM 38 C LIG 1 0.872 3.344 -2.466 0.00 0.00 +0.003 C ATOM 39 C LIG 1 0.320 4.164 -1.298 0.00 0.00 -0.014 C ATOM 40 C LIG 1 -1.209 4.232 -1.333 0.00 0.00 +0.007 C ATOM 41 C LIG 1 0.830 3.636 0.056 0.00 0.00 +0.003 C ATOM 42 C LIG 1 1.402 2.216 0.006 0.00 0.00 +0.005 C ENDBRANCH 35 36 ENDBRANCH 2 35 TORSDOF 8