REMARK Name = BDB029646 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.091 -2.657 -2.924 0.00 0.00 -0.295 NA ATOM 2 C LIG 1 -0.181 -1.568 -3.312 0.00 0.00 +0.103 C ATOM 3 C LIG 1 0.486 -0.814 -2.136 0.00 0.00 +0.120 C ATOM 4 N LIG 1 1.197 -1.745 -1.241 0.00 0.00 -0.326 N ATOM 5 C LIG 1 0.710 -3.136 -1.219 0.00 0.00 +0.120 C ATOM 6 C LIG 1 -0.791 -3.198 -1.590 0.00 0.00 +0.103 C ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 2.257 -1.329 -0.456 0.00 0.00 +0.048 A ATOM 8 C LIG 1 2.506 0.019 -0.154 0.00 0.00 +0.134 A ATOM 9 N LIG 1 3.527 0.498 0.604 0.00 0.00 -0.249 NA ATOM 10 C LIG 1 4.375 -0.433 1.110 0.00 0.00 +0.125 A ATOM 11 C LIG 1 4.241 -1.792 0.889 0.00 0.00 +0.035 A ATOM 12 C LIG 1 3.174 -2.230 0.100 0.00 0.00 +0.027 A BRANCH 10 13 ATOM 13 C LIG 1 5.504 0.085 1.948 0.00 0.00 +0.262 C ATOM 14 N LIG 1 5.523 1.457 2.091 0.00 0.00 -0.309 N ATOM 15 H LIG 1 4.746 1.958 1.663 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 6.333 -0.660 2.456 0.00 0.00 -0.269 OA BRANCH 14 17 ATOM 17 C LIG 1 6.470 2.143 2.944 0.00 0.00 +0.119 C BRANCH 17 18 ATOM 18 C LIG 1 7.884 2.156 2.368 0.00 0.00 +0.137 C BRANCH 18 19 ATOM 19 C LIG 1 8.774 2.951 3.219 0.00 0.00 +0.064 C ATOM 20 N LIG 1 9.470 3.594 3.890 0.00 0.00 -0.197 NA ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 10 13 ENDBRANCH 4 7 BRANCH 1 21 ATOM 21 C LIG 1 -2.511 -2.428 -3.193 0.00 0.00 +0.121 C BRANCH 21 31 ATOM 22 C LIG 1 -5.495 1.875 0.694 0.00 0.00 +0.019 A ATOM 23 C LIG 1 -5.527 0.533 1.365 0.00 0.00 +0.252 A ATOM 24 O LIG 1 -6.051 0.368 2.462 0.00 0.00 -0.268 OA ATOM 25 N LIG 1 -4.942 -0.513 0.699 0.00 0.00 -0.321 N ATOM 26 H LIG 1 -4.971 -1.407 1.169 0.00 0.00 +0.169 HD ATOM 27 C LIG 1 -4.343 -0.381 -0.559 0.00 0.00 +0.068 A ATOM 28 C LIG 1 -4.324 0.859 -1.192 0.00 0.00 +0.088 A ATOM 29 N LIG 1 -3.775 1.071 -2.406 0.00 0.00 -0.253 NA ATOM 30 C LIG 1 -3.219 -0.007 -3.007 0.00 0.00 +0.116 A ATOM 31 C LIG 1 -3.168 -1.288 -2.454 0.00 0.00 -0.013 A ATOM 32 C LIG 1 -3.762 -1.469 -1.199 0.00 0.00 +0.034 A ATOM 33 C LIG 1 -4.931 2.002 -0.521 0.00 0.00 +0.038 A BRANCH 22 35 ATOM 34 C LIG 1 -5.266 3.574 2.530 0.00 0.00 +0.009 C ATOM 35 C LIG 1 -6.144 3.022 1.416 0.00 0.00 +0.037 C ENDBRANCH 22 35 ENDBRANCH 21 31 ENDBRANCH 1 21 TORSDOF 8