REMARK Name = BDB039694 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.998 -2.206 -0.963 0.00 0.00 -0.292 NA ATOM 2 C LIG 1 0.795 -1.241 -2.054 0.00 0.00 +0.077 C ATOM 3 C LIG 1 -0.490 -0.358 -1.908 0.00 0.00 +0.091 C ATOM 4 C LIG 1 -0.806 -0.740 -3.381 0.00 0.00 +0.025 C ATOM 5 N LIG 1 -1.510 -0.807 -0.972 0.00 0.00 -0.323 N ATOM 6 C LIG 1 -1.055 -1.557 0.214 0.00 0.00 +0.121 C ATOM 7 C LIG 1 0.087 -1.982 -3.211 0.00 0.00 +0.022 C ATOM 8 C LIG 1 0.478 -1.671 0.291 0.00 0.00 +0.104 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -2.828 -0.295 -0.928 0.00 0.00 +0.048 A ATOM 10 C LIG 1 -3.221 0.824 -1.674 0.00 0.00 +0.134 A ATOM 11 N LIG 1 -4.463 1.370 -1.693 0.00 0.00 -0.249 NA ATOM 12 C LIG 1 -5.402 0.761 -0.936 0.00 0.00 +0.125 A ATOM 13 C LIG 1 -5.141 -0.365 -0.166 0.00 0.00 +0.035 A ATOM 14 C LIG 1 -3.845 -0.889 -0.169 0.00 0.00 +0.027 A BRANCH 12 15 ATOM 15 C LIG 1 -6.774 1.359 -0.961 0.00 0.00 +0.263 C ATOM 16 N LIG 1 -7.386 1.478 0.280 0.00 0.00 -0.307 N ATOM 17 H LIG 1 -6.824 1.346 1.113 0.00 0.00 +0.149 HD ATOM 18 O LIG 1 -7.293 1.716 -2.013 0.00 0.00 -0.269 OA BRANCH 16 19 ATOM 19 C LIG 1 -8.673 2.078 0.428 0.00 0.00 +0.073 C ATOM 20 C LIG 1 -9.903 1.221 0.538 0.00 0.00 +0.024 C ATOM 21 C LIG 1 -9.417 1.987 1.733 0.00 0.00 +0.024 C ENDBRANCH 16 19 ENDBRANCH 12 15 ENDBRANCH 5 9 BRANCH 1 22 ATOM 22 C LIG 1 2.371 -2.717 -0.907 0.00 0.00 +0.121 C BRANCH 22 32 ATOM 23 C LIG 1 6.814 1.164 1.871 0.00 0.00 +0.019 A ATOM 24 C LIG 1 6.055 0.463 2.959 0.00 0.00 +0.252 A ATOM 25 O LIG 1 6.294 0.658 4.147 0.00 0.00 -0.268 OA ATOM 26 N LIG 1 5.072 -0.411 2.572 0.00 0.00 -0.321 N ATOM 27 H LIG 1 4.577 -0.876 3.320 0.00 0.00 +0.169 HD ATOM 28 C LIG 1 4.750 -0.658 1.233 0.00 0.00 +0.068 A ATOM 29 C LIG 1 5.445 -0.001 0.220 0.00 0.00 +0.088 A ATOM 30 N LIG 1 5.201 -0.184 -1.094 0.00 0.00 -0.253 NA ATOM 31 C LIG 1 4.215 -1.059 -1.404 0.00 0.00 +0.116 A ATOM 32 C LIG 1 3.451 -1.758 -0.468 0.00 0.00 -0.013 A ATOM 33 C LIG 1 3.743 -1.550 0.886 0.00 0.00 +0.034 A ATOM 34 C LIG 1 6.500 0.937 0.583 0.00 0.00 +0.038 A BRANCH 23 36 ATOM 35 C LIG 1 9.167 1.428 2.714 0.00 0.00 +0.009 C ATOM 36 C LIG 1 7.885 2.132 2.291 0.00 0.00 +0.037 C ENDBRANCH 23 36 ENDBRANCH 22 32 ENDBRANCH 1 22 TORSDOF 6