REMARK Name = BDB039551 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.908 -1.135 -1.405 0.00 0.00 -0.292 NA ATOM 2 C LIG 1 2.313 -0.241 -2.418 0.00 0.00 +0.161 C ATOM 3 C LIG 1 1.073 0.530 -1.918 0.00 0.00 +0.274 C ATOM 4 F LIG 1 1.473 1.766 -1.500 0.00 0.00 -0.203 F ATOM 5 F LIG 1 0.224 0.739 -2.956 0.00 0.00 -0.203 F ATOM 6 C LIG 1 0.379 -0.196 -0.768 0.00 0.00 +0.098 C ATOM 7 C LIG 1 -0.887 0.427 -0.260 0.00 0.00 +0.010 A ATOM 8 C LIG 1 -1.158 1.757 0.076 0.00 0.00 +0.009 A ATOM 9 C LIG 1 -2.419 2.083 0.586 0.00 0.00 +0.014 A ATOM 10 C LIG 1 -3.343 1.057 0.746 0.00 0.00 +0.045 A ATOM 11 C LIG 1 -4.716 1.119 1.258 0.00 0.00 +0.248 C ATOM 12 O LIG 1 -5.293 2.144 1.568 0.00 0.00 -0.270 OA ATOM 13 N LIG 1 -5.194 -0.184 1.291 0.00 0.00 -0.281 N ATOM 14 C LIG 1 -4.263 -1.120 0.669 0.00 0.00 +0.148 C ATOM 15 C LIG 1 -3.076 -0.268 0.412 0.00 0.00 +0.024 A ATOM 16 C LIG 1 -1.847 -0.569 -0.100 0.00 0.00 +0.130 A ATOM 17 O LIG 1 -1.429 -1.812 -0.478 0.00 0.00 -0.490 OA ATOM 18 C LIG 1 -0.230 -1.537 -1.249 0.00 0.00 +0.246 C ATOM 19 C LIG 1 1.376 -0.420 0.396 0.00 0.00 +0.036 C ATOM 20 C LIG 1 2.839 -0.554 -0.065 0.00 0.00 +0.086 C ENDROOT BRANCH 13 21 ATOM 21 C LIG 1 -6.588 -0.544 1.524 0.00 0.00 +0.163 C ATOM 22 C LIG 1 -7.459 -0.215 0.302 0.00 0.00 +0.240 C ATOM 23 O LIG 1 -7.046 -0.246 -0.857 0.00 0.00 -0.273 OA ATOM 24 N LIG 1 -8.793 0.008 0.555 0.00 0.00 -0.255 N ATOM 25 H LIG 1 -9.370 0.194 -0.254 0.00 0.00 +0.158 HD ATOM 26 C LIG 1 -9.451 -0.081 1.756 0.00 0.00 +0.219 C ATOM 27 O LIG 1 -10.673 0.023 1.817 0.00 0.00 -0.275 OA ATOM 28 C LIG 1 -8.609 -0.403 2.968 0.00 0.00 +0.098 C ATOM 29 C LIG 1 -7.178 0.079 2.789 0.00 0.00 +0.041 C ENDBRANCH 13 21 BRANCH 1 30 ATOM 30 C LIG 1 4.242 -1.646 -1.760 0.00 0.00 +0.122 C BRANCH 30 39 ATOM 31 C LIG 1 7.458 -0.119 2.490 0.00 0.00 +0.172 C ATOM 32 N LIG 1 7.192 0.066 1.084 0.00 0.00 -0.273 N ATOM 33 N LIG 1 6.192 -0.635 0.510 0.00 0.00 -0.171 NA ATOM 34 C LIG 1 6.192 -0.249 -0.780 0.00 0.00 +0.097 A ATOM 35 C LIG 1 7.245 0.718 -0.974 0.00 0.00 +0.020 A ATOM 36 C LIG 1 7.596 1.364 -2.151 0.00 0.00 +0.011 A ATOM 37 C LIG 1 6.769 0.951 -3.213 0.00 0.00 +0.001 A ATOM 38 C LIG 1 5.711 -0.003 -3.074 0.00 0.00 +0.007 A ATOM 39 C LIG 1 5.360 -0.646 -1.851 0.00 0.00 -0.006 A ATOM 40 C LIG 1 7.860 0.897 0.233 0.00 0.00 +0.116 A ENDBRANCH 30 39 ENDBRANCH 1 30 TORSDOF 3