REMARK Name = BDB038516 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.515 2.164 1.060 0.00 0.00 +0.121 A ATOM 2 N LIG 1 -2.215 2.020 0.754 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -1.845 1.052 -0.120 0.00 0.00 +0.131 A ATOM 4 C LIG 1 -2.772 0.173 -0.664 0.00 0.00 +0.052 A ATOM 5 C LIG 1 -4.121 0.288 -0.313 0.00 0.00 -0.011 A ATOM 6 C LIG 1 -4.489 1.322 0.550 0.00 0.00 +0.052 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.475 0.982 -0.432 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.139 0.178 -1.381 0.00 0.00 +0.253 C ATOM 9 O LIG 1 -0.326 -0.615 -2.178 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 1.577 0.465 -1.304 0.00 0.00 +0.043 A ATOM 11 C LIG 1 2.609 -0.099 -2.032 0.00 0.00 +0.019 A ATOM 12 C LIG 1 3.912 0.341 -1.767 0.00 0.00 -0.021 A ATOM 13 C LIG 1 4.125 1.345 -0.790 0.00 0.00 +0.018 A ATOM 14 C LIG 1 3.063 1.911 -0.059 0.00 0.00 +0.061 A ATOM 15 C LIG 1 1.782 1.446 -0.338 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.469 1.842 0.259 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 3.296 2.967 0.987 0.00 0.00 +0.418 C ATOM 18 F LIG 1 4.595 3.353 1.103 0.00 0.00 -0.166 F ATOM 19 F LIG 1 2.587 4.103 0.739 0.00 0.00 -0.166 F ATOM 20 F LIG 1 2.912 2.555 2.227 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 5.081 -0.232 -2.535 0.00 0.00 +0.195 C BRANCH 21 22 ATOM 22 O LIG 1 6.152 -0.559 -1.651 0.00 0.00 -0.373 OA BRANCH 22 23 ATOM 23 C LIG 1 6.024 -1.871 -1.095 0.00 0.00 +0.182 C BRANCH 23 24 ATOM 24 C LIG 1 7.074 -2.085 -0.007 0.00 0.00 +0.040 C ATOM 25 C LIG 1 8.564 -1.795 -0.336 0.00 0.00 +0.024 C ATOM 26 C LIG 1 8.417 -0.457 0.420 0.00 0.00 +0.004 C ATOM 27 C LIG 1 7.188 -1.047 1.143 0.00 0.00 +0.024 C BRANCH 24 28 ATOM 28 N LIG 1 6.994 -3.425 0.599 0.00 0.00 -0.323 NA ATOM 29 H LIG 1 6.113 -3.606 1.081 0.00 0.00 +0.119 HD ATOM 30 H LIG 1 7.726 -3.629 1.280 0.00 0.00 +0.119 HD ENDBRANCH 24 28 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 5 31 ATOM 31 C LIG 1 -5.128 -0.656 -0.830 0.00 0.00 -0.007 A ATOM 32 C LIG 1 -5.125 -2.037 -0.515 0.00 0.00 +0.028 A ATOM 33 C LIG 1 -6.086 -2.887 -1.095 0.00 0.00 +0.031 A ATOM 34 C LIG 1 -7.065 -2.384 -1.955 0.00 0.00 +0.052 A ATOM 35 C LIG 1 -7.087 -1.021 -2.250 0.00 0.00 +0.019 A ATOM 36 C LIG 1 -6.127 -0.170 -1.697 0.00 0.00 +0.010 A BRANCH 32 37 ATOM 37 C LIG 1 -4.139 -2.653 0.374 0.00 0.00 +0.164 A ATOM 38 N LIG 1 -3.969 -2.409 1.716 0.00 0.00 -0.317 N ATOM 39 C LIG 1 -4.730 -1.550 2.582 0.00 0.00 +0.152 C ATOM 40 C LIG 1 -2.949 -3.213 2.126 0.00 0.00 +0.225 A ATOM 41 N LIG 1 -2.531 -3.941 1.119 0.00 0.00 -0.138 NA ATOM 42 N LIG 1 -3.290 -3.603 0.024 0.00 0.00 -0.129 NA ENDBRANCH 32 37 BRANCH 34 43 ATOM 43 C LIG 1 -8.044 -3.261 -2.527 0.00 0.00 +0.099 C ATOM 44 N LIG 1 -8.851 -3.959 -2.983 0.00 0.00 -0.191 NA ENDBRANCH 34 43 ENDBRANCH 5 31 BRANCH 1 45 ATOM 45 N LIG 1 -3.808 3.181 1.963 0.00 0.00 -0.329 N ATOM 46 H LIG 1 -2.911 3.621 2.168 0.00 0.00 +0.147 HD BRANCH 45 48 ATOM 47 C LIG 1 -4.303 5.058 0.433 0.00 0.00 +0.024 C ATOM 48 C LIG 1 -4.809 4.163 1.555 0.00 0.00 +0.099 C ENDBRANCH 45 48 ENDBRANCH 1 45 TORSDOF 12