REMARK Name = BDB020972 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.051 0.573 1.423 0.00 0.00 +0.013 A ATOM 2 C LIG 1 1.336 0.565 0.822 0.00 0.00 +0.013 A ATOM 3 C LIG 1 2.276 1.493 1.314 0.00 0.00 +0.072 A ATOM 4 C LIG 1 3.544 1.537 0.748 0.00 0.00 +0.040 A ATOM 5 C LIG 1 3.935 0.684 -0.296 0.00 0.00 +0.029 A ATOM 6 C LIG 1 3.012 -0.254 -0.766 0.00 0.00 +0.138 A ATOM 7 N LIG 1 2.002 2.354 2.308 0.00 0.00 -0.255 NA ATOM 8 C LIG 1 0.774 2.323 2.862 0.00 0.00 +0.112 A ATOM 9 C LIG 1 1.723 -0.298 -0.232 0.00 0.00 +0.057 A ATOM 10 C LIG 1 -0.225 1.462 2.462 0.00 0.00 +0.030 A ENDROOT BRANCH 1 22 ATOM 11 C LIG 1 -6.599 3.410 -2.049 0.00 0.00 +0.129 C ATOM 12 N LIG 1 -5.996 2.277 -1.387 0.00 0.00 -0.302 N ATOM 13 H LIG 1 -6.577 1.838 -0.692 0.00 0.00 +0.150 HD ATOM 14 C LIG 1 -4.662 2.324 -1.065 0.00 0.00 +0.302 C ATOM 15 N LIG 1 -4.159 1.190 -0.448 0.00 0.00 -0.278 N ATOM 16 C LIG 1 -2.822 1.319 0.131 0.00 0.00 +0.164 C ATOM 17 C LIG 1 -2.213 0.003 0.459 0.00 0.00 +0.064 A ATOM 18 N LIG 1 -2.832 -1.204 0.221 0.00 0.00 -0.328 N ATOM 19 C LIG 1 -1.974 -2.210 0.579 0.00 0.00 +0.114 A ATOM 20 N LIG 1 -0.862 -1.704 1.074 0.00 0.00 -0.232 NA ATOM 21 C LIG 1 -4.152 -1.285 -0.357 0.00 0.00 +0.142 C ATOM 22 C LIG 1 -0.993 -0.343 1.002 0.00 0.00 +0.095 A ATOM 23 C LIG 1 -4.935 -0.002 -0.096 0.00 0.00 +0.131 C ATOM 24 O LIG 1 -3.968 3.304 -1.319 0.00 0.00 -0.253 OA BRANCH 19 25 ATOM 25 C LIG 1 -2.115 -3.760 0.462 0.00 0.00 +0.055 C ATOM 26 C LIG 1 -3.328 -4.461 1.008 0.00 0.00 +0.012 C ATOM 27 C LIG 1 -3.069 -4.441 -0.475 0.00 0.00 +0.012 C ENDBRANCH 19 25 ENDBRANCH 1 22 BRANCH 5 28 ATOM 28 C LIG 1 5.269 0.797 -0.860 0.00 0.00 +0.023 A ATOM 29 C LIG 1 6.422 0.991 -0.127 0.00 0.00 +0.116 A ATOM 30 N LIG 1 7.447 1.024 -1.027 0.00 0.00 -0.274 N ATOM 31 C LIG 1 8.849 1.198 -0.740 0.00 0.00 +0.172 C ATOM 32 N LIG 1 7.047 0.868 -2.302 0.00 0.00 -0.179 NA ATOM 33 C LIG 1 5.722 0.731 -2.198 0.00 0.00 +0.143 A ENDBRANCH 5 28 BRANCH 6 34 ATOM 34 O LIG 1 3.335 -1.097 -1.795 0.00 0.00 -0.405 OA BRANCH 34 35 ATOM 35 C LIG 1 3.625 -2.409 -1.318 0.00 0.00 +0.575 C ATOM 36 F LIG 1 2.490 -3.050 -0.966 0.00 0.00 -0.133 F ATOM 37 F LIG 1 4.206 -3.111 -2.316 0.00 0.00 -0.133 F ATOM 38 F LIG 1 4.473 -2.389 -0.267 0.00 0.00 -0.133 F ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 5